From d8e2108f8bfe42417539d039f4a1de46b307f85f Mon Sep 17 00:00:00 2001 From: David Waroquiers Date: Thu, 22 Feb 2024 17:06:15 +0100 Subject: [PATCH] Updated reference files for integration tests. --- .../testfiles/integration/control/dscf_aoforce_h2o_sym | 4 ++-- .../testfiles/integration/control/dscf_aoforce_nh3_sym | 4 ++-- .../testfiles/integration/control/dscf_escf_h2o_charged | 4 ++-- turbomoleio/testfiles/integration/control/dscf_escf_h2o_std | 4 ++-- .../testfiles/integration/control/dscf_escf_h2o_triplet | 4 ++-- .../testfiles/integration/control/dscf_escf_nh3_charged | 4 ++-- .../testfiles/integration/control/dscf_escf_nh3_set_dict | 4 ++-- turbomoleio/testfiles/integration/control/dscf_escf_nh3_std | 4 ++-- .../testfiles/integration/control/dscf_escf_nh3_triplet | 4 ++-- .../testfiles/integration/control/dscf_escf_relax_h2o_nosym | 4 ++-- .../testfiles/integration/control/dscf_escf_relax_nh3_nosym | 4 ++-- .../testfiles/integration/control/dscf_grad_statpt_h2o_sym | 4 ++-- .../testfiles/integration/control/dscf_grad_statpt_nh3_sym | 4 ++-- turbomoleio/testfiles/integration/control/dscf_h2o_cosmo | 4 ++-- turbomoleio/testfiles/integration/control/dscf_h2o_ired | 4 ++-- turbomoleio/testfiles/integration/control/dscf_h2o_std | 4 ++-- .../integration/control/dscf_nh3_copymo_alpha_unpaired | 4 ++-- .../testfiles/integration/control/dscf_nh3_copymo_mos | 4 ++-- .../integration/control/dscf_nh3_copymo_mos_unpaired | 4 ++-- turbomoleio/testfiles/integration/control/dscf_nh3_cosmo | 4 ++-- .../testfiles/integration/control/dscf_nh3_disp_DFT-D2 | 4 ++-- .../testfiles/integration/control/dscf_nh3_disp_DFT-D3 | 4 ++-- .../testfiles/integration/control/dscf_nh3_disp_DFT-D3_BJ | 4 ++-- turbomoleio/testfiles/integration/control/dscf_nh3_ecp_atom | 4 ++-- turbomoleio/testfiles/integration/control/dscf_nh3_ired | 4 ++-- turbomoleio/testfiles/integration/control/dscf_nh3_std | 4 ++-- turbomoleio/testfiles/integration/control/dscf_nh3_usemo | 4 ++-- turbomoleio/testfiles/integration/control/jobex_dscf_h2o_sym | 4 ++-- turbomoleio/testfiles/integration/control/jobex_dscf_nh3_sym | 4 ++-- .../testfiles/integration/control/jobex_riper_graphene | 4 ++-- .../testfiles/integration/control/ridft_aoforce_h2o_nosym | 4 ++-- .../testfiles/integration/control/ridft_aoforce_nh3_nosym | 4 ++-- .../integration/control/ridft_egrad_statpt_h2o_ex_irrep | 4 ++-- .../integration/control/ridft_egrad_statpt_nh3_ex_irrep | 4 ++-- turbomoleio/testfiles/integration/control/ridft_escf_h2o_std | 4 ++-- turbomoleio/testfiles/integration/control/ridft_escf_nh3_std | 4 ++-- turbomoleio/testfiles/integration/control/ridft_h2o_fermi | 4 ++-- turbomoleio/testfiles/integration/control/ridft_h2o_marij | 4 ++-- turbomoleio/testfiles/integration/control/ridft_h2o_rik | 4 ++-- turbomoleio/testfiles/integration/control/ridft_h2o_std | 4 ++-- turbomoleio/testfiles/integration/control/ridft_nh3_fermi | 4 ++-- turbomoleio/testfiles/integration/control/ridft_nh3_marij | 4 ++-- turbomoleio/testfiles/integration/control/ridft_nh3_rik | 4 ++-- turbomoleio/testfiles/integration/control/ridft_nh3_std | 4 ++-- .../testfiles/integration/control/ridft_rdgrad_relax_h2o_sym | 4 ++-- .../testfiles/integration/control/ridft_rdgrad_relax_nh3_sym | 4 ++-- .../testfiles/integration/control/ridft_rimp2_h2o_f12* | 4 ++-- .../testfiles/integration/control/ridft_rimp2_h2o_std | 4 ++-- .../testfiles/integration/control/ridft_rimp2_nh3_adc2 | 5 +++-- .../testfiles/integration/control/ridft_rimp2_nh3_f12* | 4 ++-- .../testfiles/integration/control/ridft_rimp2_nh3_std | 4 ++-- .../testfiles/integration/control/ridft_riper_graphene_std | 4 ++-- .../integration/energy/dscf_aoforce_h2o_sym_aoforce.json | 2 +- .../integration/energy/dscf_aoforce_h2o_sym_dscf.json | 2 +- .../integration/energy/dscf_aoforce_nh3_sym_aoforce.json | 2 +- .../integration/energy/dscf_aoforce_nh3_sym_dscf.json | 2 +- .../integration/energy/dscf_escf_h2o_charged_dscf.json | 2 +- .../integration/energy/dscf_escf_h2o_charged_escf.json | 2 +- .../testfiles/integration/energy/dscf_escf_h2o_std_dscf.json | 2 +- .../testfiles/integration/energy/dscf_escf_h2o_std_escf.json | 2 +- .../integration/energy/dscf_escf_h2o_triplet_dscf.json | 2 +- .../integration/energy/dscf_escf_h2o_triplet_escf.json | 2 +- .../integration/energy/dscf_escf_nh3_charged_dscf.json | 2 +- .../integration/energy/dscf_escf_nh3_charged_escf.json | 2 +- .../integration/energy/dscf_escf_nh3_set_dict_dscf.json | 2 +- .../testfiles/integration/energy/dscf_escf_nh3_std_dscf.json | 2 +- .../testfiles/integration/energy/dscf_escf_nh3_std_escf.json | 2 +- .../integration/energy/dscf_escf_nh3_triplet_dscf.json | 2 +- .../integration/energy/dscf_escf_nh3_triplet_escf.json | 2 +- .../integration/energy/dscf_escf_relax_h2o_nosym_dscf.json | 2 +- .../integration/energy/dscf_escf_relax_h2o_nosym_egrad.json | 2 +- .../integration/energy/dscf_escf_relax_h2o_nosym_relax.json | 2 +- .../integration/energy/dscf_escf_relax_nh3_nosym_dscf.json | 2 +- .../integration/energy/dscf_escf_relax_nh3_nosym_egrad.json | 2 +- .../integration/energy/dscf_escf_relax_nh3_nosym_relax.json | 2 +- .../integration/energy/dscf_grad_statpt_h2o_sym_dscf.json | 2 +- .../integration/energy/dscf_grad_statpt_h2o_sym_grad.json | 2 +- .../integration/energy/dscf_grad_statpt_h2o_sym_statpt.json | 2 +- .../integration/energy/dscf_grad_statpt_nh3_sym_dscf.json | 2 +- .../integration/energy/dscf_grad_statpt_nh3_sym_grad.json | 2 +- .../integration/energy/dscf_grad_statpt_nh3_sym_statpt.json | 2 +- .../testfiles/integration/energy/dscf_h2o_cosmo_dscf.json | 2 +- .../testfiles/integration/energy/dscf_h2o_hf_dscf.json | 2 +- .../testfiles/integration/energy/dscf_h2o_ired_dscf.json | 2 +- .../testfiles/integration/energy/dscf_h2o_std_dscf.json | 2 +- .../energy/dscf_nh3_copymo_alpha_unpaired_dscf.json | 2 +- .../integration/energy/dscf_nh3_copymo_mos_dscf.json | 2 +- .../energy/dscf_nh3_copymo_mos_unpaired_dscf.json | 2 +- .../testfiles/integration/energy/dscf_nh3_cosmo_dscf.json | 2 +- .../integration/energy/dscf_nh3_disp_DFT-D2_dscf.json | 2 +- .../integration/energy/dscf_nh3_disp_DFT-D3_BJ_dscf.json | 2 +- .../integration/energy/dscf_nh3_disp_DFT-D3_dscf.json | 2 +- .../testfiles/integration/energy/dscf_nh3_ecp_atom_dscf.json | 2 +- .../testfiles/integration/energy/dscf_nh3_hf_dscf.json | 2 +- .../testfiles/integration/energy/dscf_nh3_ired_dscf.json | 2 +- .../testfiles/integration/energy/dscf_nh3_std_dscf.json | 2 +- .../testfiles/integration/energy/dscf_nh3_usemo_dscf.json | 2 +- .../integration/energy/jobex_dscf_h2o_sym_jobex.json | 2 +- .../integration/energy/jobex_dscf_nh3_sym_jobex.json | 2 +- .../integration/energy/jobex_riper_graphene_jobex.json | 2 +- .../integration/energy/ridft_aoforce_h2o_nosym_aoforce.json | 2 +- .../integration/energy/ridft_aoforce_h2o_nosym_ridft.json | 2 +- .../integration/energy/ridft_aoforce_nh3_nosym_aoforce.json | 2 +- .../integration/energy/ridft_aoforce_nh3_nosym_ridft.json | 2 +- .../energy/ridft_egrad_statpt_h2o_ex_irrep_egrad.json | 2 +- .../energy/ridft_egrad_statpt_h2o_ex_irrep_ridft.json | 2 +- .../energy/ridft_egrad_statpt_h2o_ex_irrep_statpt.json | 2 +- .../energy/ridft_egrad_statpt_nh3_ex_irrep_egrad.json | 2 +- .../energy/ridft_egrad_statpt_nh3_ex_irrep_ridft.json | 2 +- .../energy/ridft_egrad_statpt_nh3_ex_irrep_statpt.json | 2 +- .../integration/energy/ridft_escf_h2o_std_escf.json | 2 +- .../integration/energy/ridft_escf_h2o_std_ridft.json | 2 +- .../integration/energy/ridft_escf_nh3_std_escf.json | 2 +- .../integration/energy/ridft_escf_nh3_std_ridft.json | 2 +- .../testfiles/integration/energy/ridft_h2o_fermi_ridft.json | 2 +- .../testfiles/integration/energy/ridft_h2o_marij_ridft.json | 2 +- .../testfiles/integration/energy/ridft_h2o_rik_ridft.json | 2 +- .../testfiles/integration/energy/ridft_h2o_std_ridft.json | 2 +- .../testfiles/integration/energy/ridft_nh3_fermi_ridft.json | 2 +- .../testfiles/integration/energy/ridft_nh3_marij_ridft.json | 2 +- .../testfiles/integration/energy/ridft_nh3_rik_ridft.json | 2 +- .../testfiles/integration/energy/ridft_nh3_std_ridft.json | 2 +- .../energy/ridft_rdgrad_relax_h2o_sym_rdgrad.json | 2 +- .../integration/energy/ridft_rdgrad_relax_h2o_sym_relax.json | 2 +- .../integration/energy/ridft_rdgrad_relax_h2o_sym_ridft.json | 2 +- .../energy/ridft_rdgrad_relax_nh3_sym_rdgrad.json | 2 +- .../integration/energy/ridft_rdgrad_relax_nh3_sym_relax.json | 2 +- .../integration/energy/ridft_rdgrad_relax_nh3_sym_ridft.json | 2 +- .../integration/energy/ridft_ricc2_h2o_f12_ricc2.json | 2 +- .../integration/energy/ridft_ricc2_h2o_f12_ridft.json | 2 +- .../integration/energy/ridft_ricc2_nh3_f12_ricc2.json | 2 +- .../integration/energy/ridft_ricc2_nh3_f12_ridft.json | 2 +- .../integration/energy/ridft_rimp2_h2o_f12*_ridft.json | 2 +- .../integration/energy/ridft_rimp2_h2o_f12*_rimp2.json | 2 +- .../integration/energy/ridft_rimp2_h2o_std_ridft.json | 2 +- .../integration/energy/ridft_rimp2_h2o_std_rimp2.json | 2 +- .../integration/energy/ridft_rimp2_nh3_adc2_ridft.json | 2 +- .../integration/energy/ridft_rimp2_nh3_adc2_rimp2.json | 2 +- .../integration/energy/ridft_rimp2_nh3_f12*_ridft.json | 2 +- .../integration/energy/ridft_rimp2_nh3_f12*_rimp2.json | 2 +- .../integration/energy/ridft_rimp2_nh3_std_ridft.json | 2 +- .../integration/energy/ridft_rimp2_nh3_std_rimp2.json | 2 +- .../integration/energy/ridft_riper_graphene_std_riper.json | 2 +- .../gradient/dscf_escf_relax_h2o_nosym_egrad.json | 2 +- .../gradient/dscf_escf_relax_h2o_nosym_relax.json | 2 +- .../gradient/dscf_escf_relax_nh3_nosym_egrad.json | 2 +- .../gradient/dscf_escf_relax_nh3_nosym_relax.json | 2 +- .../integration/gradient/dscf_grad_statpt_h2o_sym_grad.json | 2 +- .../gradient/dscf_grad_statpt_h2o_sym_statpt.json | 2 +- .../integration/gradient/dscf_grad_statpt_nh3_sym_grad.json | 2 +- .../gradient/dscf_grad_statpt_nh3_sym_statpt.json | 2 +- .../integration/gradient/jobex_dscf_h2o_sym_jobex.json | 2 +- .../integration/gradient/jobex_dscf_nh3_sym_jobex.json | 2 +- .../integration/gradient/jobex_riper_graphene_jobex.json | 2 +- .../gradient/ridft_egrad_statpt_h2o_ex_irrep_egrad.json | 2 +- .../gradient/ridft_egrad_statpt_h2o_ex_irrep_statpt.json | 2 +- .../gradient/ridft_egrad_statpt_nh3_ex_irrep_egrad.json | 2 +- .../gradient/ridft_egrad_statpt_nh3_ex_irrep_statpt.json | 2 +- .../gradient/ridft_rdgrad_relax_h2o_sym_rdgrad.json | 2 +- .../gradient/ridft_rdgrad_relax_h2o_sym_relax.json | 2 +- .../gradient/ridft_rdgrad_relax_nh3_sym_rdgrad.json | 2 +- .../gradient/ridft_rdgrad_relax_nh3_sym_relax.json | 2 +- .../integration/gradient/ridft_rimp2_h2o_f12*_rimp2.json | 2 +- .../integration/gradient/ridft_rimp2_h2o_std_rimp2.json | 2 +- .../integration/gradient/ridft_rimp2_nh3_adc2_rimp2.json | 2 +- .../integration/gradient/ridft_rimp2_nh3_f12*_rimp2.json | 2 +- .../integration/gradient/ridft_rimp2_nh3_std_rimp2.json | 2 +- .../integration/gradient/ridft_riper_graphene_std_riper.json | 2 +- .../integration/logs_json/dscf_aoforce_h2o_sym_aoforce.json | 2 +- .../integration/logs_json/dscf_aoforce_h2o_sym_dscf.json | 2 +- .../integration/logs_json/dscf_aoforce_nh3_sym_aoforce.json | 2 +- .../integration/logs_json/dscf_aoforce_nh3_sym_dscf.json | 2 +- .../integration/logs_json/dscf_escf_h2o_charged_dscf.json | 2 +- .../integration/logs_json/dscf_escf_h2o_charged_escf.json | 2 +- .../integration/logs_json/dscf_escf_h2o_std_dscf.json | 2 +- .../integration/logs_json/dscf_escf_h2o_std_escf.json | 2 +- .../integration/logs_json/dscf_escf_h2o_triplet_dscf.json | 2 +- .../integration/logs_json/dscf_escf_h2o_triplet_escf.json | 2 +- .../integration/logs_json/dscf_escf_nh3_charged_dscf.json | 2 +- .../integration/logs_json/dscf_escf_nh3_charged_escf.json | 2 +- .../integration/logs_json/dscf_escf_nh3_set_dict_dscf.json | 2 +- .../integration/logs_json/dscf_escf_nh3_std_dscf.json | 2 +- .../integration/logs_json/dscf_escf_nh3_std_escf.json | 2 +- .../integration/logs_json/dscf_escf_nh3_triplet_dscf.json | 2 +- .../integration/logs_json/dscf_escf_nh3_triplet_escf.json | 2 +- .../logs_json/dscf_escf_relax_h2o_nosym_dscf.json | 2 +- .../logs_json/dscf_escf_relax_h2o_nosym_egrad.json | 2 +- .../logs_json/dscf_escf_relax_h2o_nosym_relax.json | 2 +- .../logs_json/dscf_escf_relax_nh3_nosym_dscf.json | 2 +- .../logs_json/dscf_escf_relax_nh3_nosym_egrad.json | 2 +- .../logs_json/dscf_escf_relax_nh3_nosym_relax.json | 2 +- .../integration/logs_json/dscf_grad_statpt_h2o_sym_dscf.json | 2 +- .../integration/logs_json/dscf_grad_statpt_h2o_sym_grad.json | 2 +- .../logs_json/dscf_grad_statpt_h2o_sym_statpt.json | 2 +- .../integration/logs_json/dscf_grad_statpt_nh3_sym_dscf.json | 2 +- .../integration/logs_json/dscf_grad_statpt_nh3_sym_grad.json | 2 +- .../logs_json/dscf_grad_statpt_nh3_sym_statpt.json | 2 +- .../testfiles/integration/logs_json/dscf_h2o_cosmo_dscf.json | 2 +- .../testfiles/integration/logs_json/dscf_h2o_hf_dscf.json | 2 +- .../testfiles/integration/logs_json/dscf_h2o_ired_dscf.json | 2 +- .../testfiles/integration/logs_json/dscf_h2o_std_dscf.json | 2 +- .../logs_json/dscf_nh3_copymo_alpha_unpaired_dscf.json | 2 +- .../integration/logs_json/dscf_nh3_copymo_mos_dscf.json | 2 +- .../logs_json/dscf_nh3_copymo_mos_unpaired_dscf.json | 2 +- .../testfiles/integration/logs_json/dscf_nh3_cosmo_dscf.json | 2 +- .../integration/logs_json/dscf_nh3_disp_DFT-D2_dscf.json | 2 +- .../integration/logs_json/dscf_nh3_disp_DFT-D3_BJ_dscf.json | 2 +- .../integration/logs_json/dscf_nh3_disp_DFT-D3_dscf.json | 2 +- .../integration/logs_json/dscf_nh3_ecp_atom_dscf.json | 2 +- .../testfiles/integration/logs_json/dscf_nh3_hf_dscf.json | 2 +- .../testfiles/integration/logs_json/dscf_nh3_ired_dscf.json | 2 +- .../testfiles/integration/logs_json/dscf_nh3_std_dscf.json | 2 +- .../testfiles/integration/logs_json/dscf_nh3_usemo_dscf.json | 2 +- .../integration/logs_json/jobex_dscf_h2o_sym_jobex.json | 2 +- .../integration/logs_json/jobex_dscf_nh3_sym_jobex.json | 2 +- .../integration/logs_json/jobex_riper_graphene_jobex.json | 2 +- .../logs_json/ridft_aoforce_h2o_nosym_aoforce.json | 2 +- .../integration/logs_json/ridft_aoforce_h2o_nosym_ridft.json | 2 +- .../logs_json/ridft_aoforce_nh3_nosym_aoforce.json | 2 +- .../integration/logs_json/ridft_aoforce_nh3_nosym_ridft.json | 2 +- .../logs_json/ridft_egrad_statpt_h2o_ex_irrep_egrad.json | 2 +- .../logs_json/ridft_egrad_statpt_h2o_ex_irrep_ridft.json | 2 +- .../logs_json/ridft_egrad_statpt_h2o_ex_irrep_statpt.json | 2 +- .../logs_json/ridft_egrad_statpt_nh3_ex_irrep_egrad.json | 2 +- .../logs_json/ridft_egrad_statpt_nh3_ex_irrep_ridft.json | 2 +- .../logs_json/ridft_egrad_statpt_nh3_ex_irrep_statpt.json | 2 +- .../integration/logs_json/ridft_escf_h2o_std_escf.json | 2 +- .../integration/logs_json/ridft_escf_h2o_std_ridft.json | 2 +- .../integration/logs_json/ridft_escf_nh3_std_escf.json | 2 +- .../integration/logs_json/ridft_escf_nh3_std_ridft.json | 2 +- .../integration/logs_json/ridft_h2o_fermi_ridft.json | 2 +- .../integration/logs_json/ridft_h2o_marij_ridft.json | 2 +- .../testfiles/integration/logs_json/ridft_h2o_rik_ridft.json | 2 +- .../testfiles/integration/logs_json/ridft_h2o_std_ridft.json | 2 +- .../integration/logs_json/ridft_nh3_fermi_ridft.json | 2 +- .../integration/logs_json/ridft_nh3_marij_ridft.json | 2 +- .../testfiles/integration/logs_json/ridft_nh3_rik_ridft.json | 2 +- .../testfiles/integration/logs_json/ridft_nh3_std_ridft.json | 2 +- .../logs_json/ridft_rdgrad_relax_h2o_sym_rdgrad.json | 2 +- .../logs_json/ridft_rdgrad_relax_h2o_sym_relax.json | 2 +- .../logs_json/ridft_rdgrad_relax_h2o_sym_ridft.json | 2 +- .../logs_json/ridft_rdgrad_relax_nh3_sym_rdgrad.json | 2 +- .../logs_json/ridft_rdgrad_relax_nh3_sym_relax.json | 2 +- .../logs_json/ridft_rdgrad_relax_nh3_sym_ridft.json | 2 +- .../integration/logs_json/ridft_ricc2_h2o_f12_ricc2.json | 2 +- .../integration/logs_json/ridft_ricc2_h2o_f12_ridft.json | 2 +- .../integration/logs_json/ridft_ricc2_nh3_f12_ricc2.json | 2 +- .../integration/logs_json/ridft_ricc2_nh3_f12_ridft.json | 2 +- .../integration/logs_json/ridft_rimp2_h2o_f12*_ridft.json | 2 +- .../integration/logs_json/ridft_rimp2_h2o_f12*_rimp2.json | 2 +- .../integration/logs_json/ridft_rimp2_h2o_std_ridft.json | 2 +- .../integration/logs_json/ridft_rimp2_h2o_std_rimp2.json | 2 +- .../integration/logs_json/ridft_rimp2_nh3_adc2_ridft.json | 2 +- .../integration/logs_json/ridft_rimp2_nh3_f12*_ridft.json | 2 +- .../integration/logs_json/ridft_rimp2_nh3_f12*_rimp2.json | 2 +- .../integration/logs_json/ridft_rimp2_nh3_std_ridft.json | 2 +- .../integration/logs_json/ridft_rimp2_nh3_std_rimp2.json | 2 +- .../logs_json/ridft_riper_graphene_std_riper.json | 2 +- 258 files changed, 311 insertions(+), 310 deletions(-) diff --git a/turbomoleio/testfiles/integration/control/dscf_aoforce_h2o_sym b/turbomoleio/testfiles/integration/control/dscf_aoforce_h2o_sym index a38d8ce..628d922 100644 --- a/turbomoleio/testfiles/integration/control/dscf_aoforce_h2o_sym +++ b/turbomoleio/testfiles/integration/control/dscf_aoforce_h2o_sym @@ -54,8 +54,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $rundimensions natoms=3 diff --git a/turbomoleio/testfiles/integration/control/dscf_aoforce_nh3_sym b/turbomoleio/testfiles/integration/control/dscf_aoforce_nh3_sym index be5d281..32cdb9d 100644 --- a/turbomoleio/testfiles/integration/control/dscf_aoforce_nh3_sym +++ b/turbomoleio/testfiles/integration/control/dscf_aoforce_nh3_sym @@ -52,8 +52,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $rundimensions natoms=4 diff --git a/turbomoleio/testfiles/integration/control/dscf_escf_h2o_charged b/turbomoleio/testfiles/integration/control/dscf_escf_h2o_charged index 69984ba..4114dd2 100644 --- a/turbomoleio/testfiles/integration/control/dscf_escf_h2o_charged +++ b/turbomoleio/testfiles/integration/control/dscf_escf_h2o_charged @@ -64,8 +64,8 @@ $soes b2 10 $denconv 1d-7 $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $scforbitalshift closedshell=.05 $rundimensions diff --git a/turbomoleio/testfiles/integration/control/dscf_escf_h2o_std b/turbomoleio/testfiles/integration/control/dscf_escf_h2o_std index e74559f..dc4aef5 100644 --- a/turbomoleio/testfiles/integration/control/dscf_escf_h2o_std +++ b/turbomoleio/testfiles/integration/control/dscf_escf_h2o_std @@ -54,8 +54,8 @@ $soes a 8 $denconv 1d-7 $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $rundimensions natoms=3 diff --git a/turbomoleio/testfiles/integration/control/dscf_escf_h2o_triplet b/turbomoleio/testfiles/integration/control/dscf_escf_h2o_triplet index 2ee97e4..9b2e4c4 100644 --- a/turbomoleio/testfiles/integration/control/dscf_escf_h2o_triplet +++ b/turbomoleio/testfiles/integration/control/dscf_escf_h2o_triplet @@ -60,8 +60,8 @@ $soes b2 10 $denconv 1d-7 $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $rundimensions natoms=3 diff --git a/turbomoleio/testfiles/integration/control/dscf_escf_nh3_charged b/turbomoleio/testfiles/integration/control/dscf_escf_nh3_charged index 62ee7aa..a3ad4d3 100644 --- a/turbomoleio/testfiles/integration/control/dscf_escf_nh3_charged +++ b/turbomoleio/testfiles/integration/control/dscf_escf_nh3_charged @@ -61,8 +61,8 @@ $soes e 10 $denconv 1d-7 $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $scforbitalshift closedshell=.05 $rundimensions diff --git a/turbomoleio/testfiles/integration/control/dscf_escf_nh3_set_dict b/turbomoleio/testfiles/integration/control/dscf_escf_nh3_set_dict index ad828ca..1b83dbe 100644 --- a/turbomoleio/testfiles/integration/control/dscf_escf_nh3_set_dict +++ b/turbomoleio/testfiles/integration/control/dscf_escf_nh3_set_dict @@ -60,8 +60,8 @@ $soes a2 5 $denconv 1d-7 $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $rundimensions natoms=4 diff --git a/turbomoleio/testfiles/integration/control/dscf_escf_nh3_std b/turbomoleio/testfiles/integration/control/dscf_escf_nh3_std index aa0ee76..a639d65 100644 --- a/turbomoleio/testfiles/integration/control/dscf_escf_nh3_std +++ b/turbomoleio/testfiles/integration/control/dscf_escf_nh3_std @@ -54,8 +54,8 @@ $soes a 8 $denconv 1d-7 $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $rundimensions natoms=4 diff --git a/turbomoleio/testfiles/integration/control/dscf_escf_nh3_triplet b/turbomoleio/testfiles/integration/control/dscf_escf_nh3_triplet index 285f438..3c80fcb 100644 --- a/turbomoleio/testfiles/integration/control/dscf_escf_nh3_triplet +++ b/turbomoleio/testfiles/integration/control/dscf_escf_nh3_triplet @@ -57,8 +57,8 @@ $soes e 10 $denconv 1d-7 $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $rundimensions natoms=4 diff --git a/turbomoleio/testfiles/integration/control/dscf_escf_relax_h2o_nosym b/turbomoleio/testfiles/integration/control/dscf_escf_relax_h2o_nosym index a7a92ed..b24de66 100644 --- a/turbomoleio/testfiles/integration/control/dscf_escf_relax_h2o_nosym +++ b/turbomoleio/testfiles/integration/control/dscf_escf_relax_h2o_nosym @@ -54,8 +54,8 @@ $soes a 10 $denconv 1d-7 $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $rundimensions natoms=3 diff --git a/turbomoleio/testfiles/integration/control/dscf_escf_relax_nh3_nosym b/turbomoleio/testfiles/integration/control/dscf_escf_relax_nh3_nosym index 1e044be..d7b7c8b 100644 --- a/turbomoleio/testfiles/integration/control/dscf_escf_relax_nh3_nosym +++ b/turbomoleio/testfiles/integration/control/dscf_escf_relax_nh3_nosym @@ -54,8 +54,8 @@ $soes a 10 $denconv 1d-7 $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $rundimensions natoms=4 diff --git a/turbomoleio/testfiles/integration/control/dscf_grad_statpt_h2o_sym b/turbomoleio/testfiles/integration/control/dscf_grad_statpt_h2o_sym index 6827a4b..d362b92 100644 --- a/turbomoleio/testfiles/integration/control/dscf_grad_statpt_h2o_sym +++ b/turbomoleio/testfiles/integration/control/dscf_grad_statpt_h2o_sym @@ -55,8 +55,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $rundimensions natoms=3 diff --git a/turbomoleio/testfiles/integration/control/dscf_grad_statpt_nh3_sym b/turbomoleio/testfiles/integration/control/dscf_grad_statpt_nh3_sym index 1c3537c..e074456 100644 --- a/turbomoleio/testfiles/integration/control/dscf_grad_statpt_nh3_sym +++ b/turbomoleio/testfiles/integration/control/dscf_grad_statpt_nh3_sym @@ -53,8 +53,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $rundimensions natoms=4 diff --git a/turbomoleio/testfiles/integration/control/dscf_h2o_cosmo b/turbomoleio/testfiles/integration/control/dscf_h2o_cosmo index 0d65263..7b51faf 100644 --- a/turbomoleio/testfiles/integration/control/dscf_h2o_cosmo +++ b/turbomoleio/testfiles/integration/control/dscf_h2o_cosmo @@ -51,8 +51,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $rundimensions natoms=3 diff --git a/turbomoleio/testfiles/integration/control/dscf_h2o_ired b/turbomoleio/testfiles/integration/control/dscf_h2o_ired index 820e9e9..cf754c2 100644 --- a/turbomoleio/testfiles/integration/control/dscf_h2o_ired +++ b/turbomoleio/testfiles/integration/control/dscf_h2o_ired @@ -53,8 +53,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $rundimensions natoms=3 diff --git a/turbomoleio/testfiles/integration/control/dscf_h2o_std b/turbomoleio/testfiles/integration/control/dscf_h2o_std index bb8ce5a..9c3234b 100644 --- a/turbomoleio/testfiles/integration/control/dscf_h2o_std +++ b/turbomoleio/testfiles/integration/control/dscf_h2o_std @@ -51,8 +51,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $rundimensions natoms=3 diff --git a/turbomoleio/testfiles/integration/control/dscf_nh3_copymo_alpha_unpaired b/turbomoleio/testfiles/integration/control/dscf_nh3_copymo_alpha_unpaired index af821a6..435faf7 100644 --- a/turbomoleio/testfiles/integration/control/dscf_nh3_copymo_alpha_unpaired +++ b/turbomoleio/testfiles/integration/control/dscf_nh3_copymo_alpha_unpaired @@ -56,8 +56,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $scforbitalshift closedshell=.05 $rundimensions diff --git a/turbomoleio/testfiles/integration/control/dscf_nh3_copymo_mos b/turbomoleio/testfiles/integration/control/dscf_nh3_copymo_mos index 595f007..edd5699 100644 --- a/turbomoleio/testfiles/integration/control/dscf_nh3_copymo_mos +++ b/turbomoleio/testfiles/integration/control/dscf_nh3_copymo_mos @@ -52,8 +52,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $rundimensions natoms=4 diff --git a/turbomoleio/testfiles/integration/control/dscf_nh3_copymo_mos_unpaired b/turbomoleio/testfiles/integration/control/dscf_nh3_copymo_mos_unpaired index af821a6..435faf7 100644 --- a/turbomoleio/testfiles/integration/control/dscf_nh3_copymo_mos_unpaired +++ b/turbomoleio/testfiles/integration/control/dscf_nh3_copymo_mos_unpaired @@ -56,8 +56,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $scforbitalshift closedshell=.05 $rundimensions diff --git a/turbomoleio/testfiles/integration/control/dscf_nh3_cosmo b/turbomoleio/testfiles/integration/control/dscf_nh3_cosmo index 2e4cf75..7c9b747 100644 --- a/turbomoleio/testfiles/integration/control/dscf_nh3_cosmo +++ b/turbomoleio/testfiles/integration/control/dscf_nh3_cosmo @@ -51,8 +51,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $rundimensions natoms=4 diff --git a/turbomoleio/testfiles/integration/control/dscf_nh3_disp_DFT-D2 b/turbomoleio/testfiles/integration/control/dscf_nh3_disp_DFT-D2 index 185b29f..0e7e705 100644 --- a/turbomoleio/testfiles/integration/control/dscf_nh3_disp_DFT-D2 +++ b/turbomoleio/testfiles/integration/control/dscf_nh3_disp_DFT-D2 @@ -51,8 +51,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $rundimensions natoms=4 diff --git a/turbomoleio/testfiles/integration/control/dscf_nh3_disp_DFT-D3 b/turbomoleio/testfiles/integration/control/dscf_nh3_disp_DFT-D3 index 3ebd5ab..248afca 100644 --- a/turbomoleio/testfiles/integration/control/dscf_nh3_disp_DFT-D3 +++ b/turbomoleio/testfiles/integration/control/dscf_nh3_disp_DFT-D3 @@ -51,8 +51,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $rundimensions natoms=4 diff --git a/turbomoleio/testfiles/integration/control/dscf_nh3_disp_DFT-D3_BJ b/turbomoleio/testfiles/integration/control/dscf_nh3_disp_DFT-D3_BJ index 03d6eef..2386208 100644 --- a/turbomoleio/testfiles/integration/control/dscf_nh3_disp_DFT-D3_BJ +++ b/turbomoleio/testfiles/integration/control/dscf_nh3_disp_DFT-D3_BJ @@ -51,8 +51,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $rundimensions natoms=4 diff --git a/turbomoleio/testfiles/integration/control/dscf_nh3_ecp_atom b/turbomoleio/testfiles/integration/control/dscf_nh3_ecp_atom index 923193b..728a107 100644 --- a/turbomoleio/testfiles/integration/control/dscf_nh3_ecp_atom +++ b/turbomoleio/testfiles/integration/control/dscf_nh3_ecp_atom @@ -53,8 +53,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $rundimensions natoms=4 diff --git a/turbomoleio/testfiles/integration/control/dscf_nh3_ired b/turbomoleio/testfiles/integration/control/dscf_nh3_ired index 4ca1388..e05964a 100644 --- a/turbomoleio/testfiles/integration/control/dscf_nh3_ired +++ b/turbomoleio/testfiles/integration/control/dscf_nh3_ired @@ -52,8 +52,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $rundimensions natoms=4 diff --git a/turbomoleio/testfiles/integration/control/dscf_nh3_std b/turbomoleio/testfiles/integration/control/dscf_nh3_std index 969586f..52bb880 100644 --- a/turbomoleio/testfiles/integration/control/dscf_nh3_std +++ b/turbomoleio/testfiles/integration/control/dscf_nh3_std @@ -51,8 +51,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $rundimensions natoms=4 diff --git a/turbomoleio/testfiles/integration/control/dscf_nh3_usemo b/turbomoleio/testfiles/integration/control/dscf_nh3_usemo index bf3844c..dfa5767 100644 --- a/turbomoleio/testfiles/integration/control/dscf_nh3_usemo +++ b/turbomoleio/testfiles/integration/control/dscf_nh3_usemo @@ -51,8 +51,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $rundimensions natoms=4 diff --git a/turbomoleio/testfiles/integration/control/jobex_dscf_h2o_sym b/turbomoleio/testfiles/integration/control/jobex_dscf_h2o_sym index 6827a4b..d362b92 100644 --- a/turbomoleio/testfiles/integration/control/jobex_dscf_h2o_sym +++ b/turbomoleio/testfiles/integration/control/jobex_dscf_h2o_sym @@ -55,8 +55,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $rundimensions natoms=3 diff --git a/turbomoleio/testfiles/integration/control/jobex_dscf_nh3_sym b/turbomoleio/testfiles/integration/control/jobex_dscf_nh3_sym index 1c3537c..e074456 100644 --- a/turbomoleio/testfiles/integration/control/jobex_dscf_nh3_sym +++ b/turbomoleio/testfiles/integration/control/jobex_dscf_nh3_sym @@ -53,8 +53,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $rundimensions natoms=4 diff --git a/turbomoleio/testfiles/integration/control/jobex_riper_graphene b/turbomoleio/testfiles/integration/control/jobex_riper_graphene index 3c78f56..2a8734a 100644 --- a/turbomoleio/testfiles/integration/control/jobex_riper_graphene +++ b/turbomoleio/testfiles/integration/control/jobex_riper_graphene @@ -50,8 +50,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $ricore 500 $rij diff --git a/turbomoleio/testfiles/integration/control/ridft_aoforce_h2o_nosym b/turbomoleio/testfiles/integration/control/ridft_aoforce_h2o_nosym index 97bf1b9..0572602 100644 --- a/turbomoleio/testfiles/integration/control/ridft_aoforce_h2o_nosym +++ b/turbomoleio/testfiles/integration/control/ridft_aoforce_h2o_nosym @@ -53,8 +53,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $ricore 500 $rij diff --git a/turbomoleio/testfiles/integration/control/ridft_aoforce_nh3_nosym b/turbomoleio/testfiles/integration/control/ridft_aoforce_nh3_nosym index 71c5ef4..5e2f4e6 100644 --- a/turbomoleio/testfiles/integration/control/ridft_aoforce_nh3_nosym +++ b/turbomoleio/testfiles/integration/control/ridft_aoforce_nh3_nosym @@ -53,8 +53,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $ricore 500 $rij diff --git a/turbomoleio/testfiles/integration/control/ridft_egrad_statpt_h2o_ex_irrep b/turbomoleio/testfiles/integration/control/ridft_egrad_statpt_h2o_ex_irrep index 38f908a..1e16dfe 100644 --- a/turbomoleio/testfiles/integration/control/ridft_egrad_statpt_h2o_ex_irrep +++ b/turbomoleio/testfiles/integration/control/ridft_egrad_statpt_h2o_ex_irrep @@ -60,8 +60,8 @@ $soes a1 1 $denconv 1d-7 $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $ricore 500 $rij diff --git a/turbomoleio/testfiles/integration/control/ridft_egrad_statpt_nh3_ex_irrep b/turbomoleio/testfiles/integration/control/ridft_egrad_statpt_nh3_ex_irrep index c501857..3a0f82d 100644 --- a/turbomoleio/testfiles/integration/control/ridft_egrad_statpt_nh3_ex_irrep +++ b/turbomoleio/testfiles/integration/control/ridft_egrad_statpt_nh3_ex_irrep @@ -58,8 +58,8 @@ $soes a1 1 $denconv 1d-7 $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $ricore 500 $rij diff --git a/turbomoleio/testfiles/integration/control/ridft_escf_h2o_std b/turbomoleio/testfiles/integration/control/ridft_escf_h2o_std index 9efe4c6..5d1bfe9 100644 --- a/turbomoleio/testfiles/integration/control/ridft_escf_h2o_std +++ b/turbomoleio/testfiles/integration/control/ridft_escf_h2o_std @@ -62,8 +62,8 @@ $soes b2 12 $denconv 1d-7 $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $ricore 500 $rij diff --git a/turbomoleio/testfiles/integration/control/ridft_escf_nh3_std b/turbomoleio/testfiles/integration/control/ridft_escf_nh3_std index c130283..d6ab8c7 100644 --- a/turbomoleio/testfiles/integration/control/ridft_escf_nh3_std +++ b/turbomoleio/testfiles/integration/control/ridft_escf_nh3_std @@ -59,8 +59,8 @@ $soes e 12 $denconv 1d-7 $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $ricore 500 $rij diff --git a/turbomoleio/testfiles/integration/control/ridft_h2o_fermi b/turbomoleio/testfiles/integration/control/ridft_h2o_fermi index 681f44d..723a311 100644 --- a/turbomoleio/testfiles/integration/control/ridft_h2o_fermi +++ b/turbomoleio/testfiles/integration/control/ridft_h2o_fermi @@ -53,8 +53,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $ricore 500 $rij diff --git a/turbomoleio/testfiles/integration/control/ridft_h2o_marij b/turbomoleio/testfiles/integration/control/ridft_h2o_marij index 4d2401a..e0b470e 100644 --- a/turbomoleio/testfiles/integration/control/ridft_h2o_marij +++ b/turbomoleio/testfiles/integration/control/ridft_h2o_marij @@ -53,8 +53,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $ricore 500 $rij diff --git a/turbomoleio/testfiles/integration/control/ridft_h2o_rik b/turbomoleio/testfiles/integration/control/ridft_h2o_rik index 74985d2..b47d3da 100644 --- a/turbomoleio/testfiles/integration/control/ridft_h2o_rik +++ b/turbomoleio/testfiles/integration/control/ridft_h2o_rik @@ -53,8 +53,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $ricore 500 $rij diff --git a/turbomoleio/testfiles/integration/control/ridft_h2o_std b/turbomoleio/testfiles/integration/control/ridft_h2o_std index 97bf1b9..0572602 100644 --- a/turbomoleio/testfiles/integration/control/ridft_h2o_std +++ b/turbomoleio/testfiles/integration/control/ridft_h2o_std @@ -53,8 +53,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $ricore 500 $rij diff --git a/turbomoleio/testfiles/integration/control/ridft_nh3_fermi b/turbomoleio/testfiles/integration/control/ridft_nh3_fermi index ca8345d..8ce4397 100644 --- a/turbomoleio/testfiles/integration/control/ridft_nh3_fermi +++ b/turbomoleio/testfiles/integration/control/ridft_nh3_fermi @@ -53,8 +53,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $ricore 500 $rij diff --git a/turbomoleio/testfiles/integration/control/ridft_nh3_marij b/turbomoleio/testfiles/integration/control/ridft_nh3_marij index 65dbbf6..0a33343 100644 --- a/turbomoleio/testfiles/integration/control/ridft_nh3_marij +++ b/turbomoleio/testfiles/integration/control/ridft_nh3_marij @@ -53,8 +53,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $ricore 500 $rij diff --git a/turbomoleio/testfiles/integration/control/ridft_nh3_rik b/turbomoleio/testfiles/integration/control/ridft_nh3_rik index 696b2a9..21e568a 100644 --- a/turbomoleio/testfiles/integration/control/ridft_nh3_rik +++ b/turbomoleio/testfiles/integration/control/ridft_nh3_rik @@ -53,8 +53,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $ricore 500 $rij diff --git a/turbomoleio/testfiles/integration/control/ridft_nh3_std b/turbomoleio/testfiles/integration/control/ridft_nh3_std index 71c5ef4..5e2f4e6 100644 --- a/turbomoleio/testfiles/integration/control/ridft_nh3_std +++ b/turbomoleio/testfiles/integration/control/ridft_nh3_std @@ -53,8 +53,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $ricore 500 $rij diff --git a/turbomoleio/testfiles/integration/control/ridft_rdgrad_relax_h2o_sym b/turbomoleio/testfiles/integration/control/ridft_rdgrad_relax_h2o_sym index 33f7b96..939a4fc 100644 --- a/turbomoleio/testfiles/integration/control/ridft_rdgrad_relax_h2o_sym +++ b/turbomoleio/testfiles/integration/control/ridft_rdgrad_relax_h2o_sym @@ -57,8 +57,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $ricore 500 $rij diff --git a/turbomoleio/testfiles/integration/control/ridft_rdgrad_relax_nh3_sym b/turbomoleio/testfiles/integration/control/ridft_rdgrad_relax_nh3_sym index 2503b0b..0866e6f 100644 --- a/turbomoleio/testfiles/integration/control/ridft_rdgrad_relax_nh3_sym +++ b/turbomoleio/testfiles/integration/control/ridft_rdgrad_relax_nh3_sym @@ -55,8 +55,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $ricore 500 $rij diff --git a/turbomoleio/testfiles/integration/control/ridft_rimp2_h2o_f12* b/turbomoleio/testfiles/integration/control/ridft_rimp2_h2o_f12* index 4b50528..c0b072a 100644 --- a/turbomoleio/testfiles/integration/control/ridft_rimp2_h2o_f12* +++ b/turbomoleio/testfiles/integration/control/ridft_rimp2_h2o_f12* @@ -60,8 +60,8 @@ $freeze implicit core= 1 virt= 0 $cbas file=auxbasis $ricc2 - mp2 - geoopt model=mp2 state=(x) + mp2 + geoopt model=mp2 state=(x) $ricore 500 $rij $jkbas file=auxbasis diff --git a/turbomoleio/testfiles/integration/control/ridft_rimp2_h2o_std b/turbomoleio/testfiles/integration/control/ridft_rimp2_h2o_std index 4b50528..c0b072a 100644 --- a/turbomoleio/testfiles/integration/control/ridft_rimp2_h2o_std +++ b/turbomoleio/testfiles/integration/control/ridft_rimp2_h2o_std @@ -60,8 +60,8 @@ $freeze implicit core= 1 virt= 0 $cbas file=auxbasis $ricc2 - mp2 - geoopt model=mp2 state=(x) + mp2 + geoopt model=mp2 state=(x) $ricore 500 $rij $jkbas file=auxbasis diff --git a/turbomoleio/testfiles/integration/control/ridft_rimp2_nh3_adc2 b/turbomoleio/testfiles/integration/control/ridft_rimp2_nh3_adc2 index 72bb277..861260e 100644 --- a/turbomoleio/testfiles/integration/control/ridft_rimp2_nh3_adc2 +++ b/turbomoleio/testfiles/integration/control/ridft_rimp2_nh3_adc2 @@ -60,8 +60,9 @@ $freeze implicit core= 1 virt= 0 $cbas file=auxbasis $ricc2 - adc(2) - geoopt model=adc(2) state=(x) + adc(2) + geoopt model=adc(2) state=(x) + maxiter = 100 $ricore 500 $rij $jkbas file=auxbasis diff --git a/turbomoleio/testfiles/integration/control/ridft_rimp2_nh3_f12* b/turbomoleio/testfiles/integration/control/ridft_rimp2_nh3_f12* index bb9b5c5..ff98e5e 100644 --- a/turbomoleio/testfiles/integration/control/ridft_rimp2_nh3_f12* +++ b/turbomoleio/testfiles/integration/control/ridft_rimp2_nh3_f12* @@ -60,8 +60,8 @@ $freeze implicit core= 1 virt= 0 $cbas file=auxbasis $ricc2 - mp2 - geoopt model=mp2 state=(x) + mp2 + geoopt model=mp2 state=(x) $ricore 500 $rij $jkbas file=auxbasis diff --git a/turbomoleio/testfiles/integration/control/ridft_rimp2_nh3_std b/turbomoleio/testfiles/integration/control/ridft_rimp2_nh3_std index bb9b5c5..ff98e5e 100644 --- a/turbomoleio/testfiles/integration/control/ridft_rimp2_nh3_std +++ b/turbomoleio/testfiles/integration/control/ridft_rimp2_nh3_std @@ -60,8 +60,8 @@ $freeze implicit core= 1 virt= 0 $cbas file=auxbasis $ricc2 - mp2 - geoopt model=mp2 state=(x) + mp2 + geoopt model=mp2 state=(x) $ricore 500 $rij $jkbas file=auxbasis diff --git a/turbomoleio/testfiles/integration/control/ridft_riper_graphene_std b/turbomoleio/testfiles/integration/control/ridft_riper_graphene_std index 4c6e38f..11e437c 100644 --- a/turbomoleio/testfiles/integration/control/ridft_riper_graphene_std +++ b/turbomoleio/testfiles/integration/control/ridft_riper_graphene_std @@ -50,8 +50,8 @@ $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft - functional b-p - gridsize m3 + functional b-p + gridsize m3 $scfconv 7 $ricore 500 $rij diff --git a/turbomoleio/testfiles/integration/energy/dscf_aoforce_h2o_sym_aoforce.json b/turbomoleio/testfiles/integration/energy/dscf_aoforce_h2o_sym_aoforce.json index 8c98b35..59bb095 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_aoforce_h2o_sym_aoforce.json +++ b/turbomoleio/testfiles/integration/energy/dscf_aoforce_h2o_sym_aoforce.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3427621525]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98646113665]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32922328915]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3427621525]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98646113665]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32922328915]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_aoforce_h2o_sym_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_aoforce_h2o_sym_dscf.json index 8c98b35..59bb095 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_aoforce_h2o_sym_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_aoforce_h2o_sym_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3427621525]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98646113665]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32922328915]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3427621525]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98646113665]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32922328915]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_aoforce_nh3_sym_aoforce.json b/turbomoleio/testfiles/integration/energy/dscf_aoforce_nh3_sym_aoforce.json index dd48b4a..b707641 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_aoforce_nh3_sym_aoforce.json +++ b/turbomoleio/testfiles/integration/energy/dscf_aoforce_nh3_sym_aoforce.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440451658]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11677159769]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61117611426]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440451658]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11677159769]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61117611426]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_aoforce_nh3_sym_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_aoforce_nh3_sym_dscf.json index dd48b4a..b707641 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_aoforce_nh3_sym_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_aoforce_nh3_sym_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440451658]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11677159769]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61117611426]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440451658]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11677159769]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61117611426]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_escf_h2o_charged_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_escf_h2o_charged_dscf.json index caca7b4..c053cf7 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_escf_h2o_charged_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_escf_h2o_charged_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.8805606785]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.74901452528]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-151.62957520378]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.8805606785]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.74901452528]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-151.62957520378]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_escf_h2o_charged_escf.json b/turbomoleio/testfiles/integration/energy/dscf_escf_h2o_charged_escf.json index caca7b4..c053cf7 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_escf_h2o_charged_escf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_escf_h2o_charged_escf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.8805606785]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.74901452528]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-151.62957520378]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.8805606785]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.74901452528]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-151.62957520378]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_escf_h2o_std_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_escf_h2o_std_dscf.json index b06c302..3c17e88 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_escf_h2o_std_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_escf_h2o_std_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34276215283]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98647646577]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.3292386186]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34276215283]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98647646577]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.3292386186]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_escf_h2o_std_escf.json b/turbomoleio/testfiles/integration/energy/dscf_escf_h2o_std_escf.json index b06c302..3c17e88 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_escf_h2o_std_escf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_escf_h2o_std_escf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34276215283]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98647646577]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.3292386186]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34276215283]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98647646577]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.3292386186]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_escf_h2o_triplet_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_escf_h2o_triplet_dscf.json index b06c302..3c17e88 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_escf_h2o_triplet_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_escf_h2o_triplet_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34276215283]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98647646577]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.3292386186]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34276215283]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98647646577]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.3292386186]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_escf_h2o_triplet_escf.json b/turbomoleio/testfiles/integration/energy/dscf_escf_h2o_triplet_escf.json index b06c302..3c17e88 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_escf_h2o_triplet_escf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_escf_h2o_triplet_escf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34276215283]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98647646577]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.3292386186]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34276215283]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98647646577]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.3292386186]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_charged_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_charged_dscf.json index fee421c..842ab7f 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_charged_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_charged_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.09932400581]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [55.84931189309]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-111.9486358989]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.09932400581]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [55.84931189309]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-111.9486358989]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_charged_escf.json b/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_charged_escf.json index fee421c..842ab7f 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_charged_escf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_charged_escf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.09932400581]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [55.84931189309]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-111.9486358989]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.09932400581]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [55.84931189309]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-111.9486358989]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_set_dict_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_set_dict_dscf.json index 2f0f483..812037d 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_set_dict_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_set_dict_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440451443]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.1168149006]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61121941503]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440451443]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.1168149006]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61121941503]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_std_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_std_dscf.json index 166bc71..6cc5495 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_std_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_std_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440027226]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11824392336]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61264419562]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440027226]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11824392336]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61264419562]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_std_escf.json b/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_std_escf.json index 166bc71..6cc5495 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_std_escf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_std_escf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440027226]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11824392336]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61264419562]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440027226]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11824392336]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61264419562]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_triplet_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_triplet_dscf.json index 2f0f483..812037d 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_triplet_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_triplet_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440451443]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.1168149006]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61121941503]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440451443]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.1168149006]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61121941503]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_triplet_escf.json b/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_triplet_escf.json index 2f0f483..812037d 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_triplet_escf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_escf_nh3_triplet_escf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440451443]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.1168149006]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61121941503]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440451443]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.1168149006]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61121941503]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_escf_relax_h2o_nosym_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_escf_relax_h2o_nosym_dscf.json index b06c302..3c17e88 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_escf_relax_h2o_nosym_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_escf_relax_h2o_nosym_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34276215283]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98647646577]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.3292386186]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34276215283]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98647646577]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.3292386186]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_escf_relax_h2o_nosym_egrad.json b/turbomoleio/testfiles/integration/energy/dscf_escf_relax_h2o_nosym_egrad.json index 7aa596e..7fbd9ec 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_escf_relax_h2o_nosym_egrad.json +++ b/turbomoleio/testfiles/integration/energy/dscf_escf_relax_h2o_nosym_egrad.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34276215283]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.9864765]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.329239]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34276215283]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.9864765]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.329239]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_escf_relax_h2o_nosym_relax.json b/turbomoleio/testfiles/integration/energy/dscf_escf_relax_h2o_nosym_relax.json index 7aa596e..7fbd9ec 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_escf_relax_h2o_nosym_relax.json +++ b/turbomoleio/testfiles/integration/energy/dscf_escf_relax_h2o_nosym_relax.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34276215283]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.9864765]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.329239]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34276215283]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.9864765]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.329239]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_escf_relax_nh3_nosym_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_escf_relax_nh3_nosym_dscf.json index 166bc71..6cc5495 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_escf_relax_nh3_nosym_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_escf_relax_nh3_nosym_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440027226]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11824392336]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61264419562]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440027226]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11824392336]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61264419562]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_escf_relax_nh3_nosym_egrad.json b/turbomoleio/testfiles/integration/energy/dscf_escf_relax_nh3_nosym_egrad.json index f2a9711..b291146 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_escf_relax_nh3_nosym_egrad.json +++ b/turbomoleio/testfiles/integration/energy/dscf_escf_relax_nh3_nosym_egrad.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440027226]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.1182439]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.612644]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440027226]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.1182439]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.612644]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_escf_relax_nh3_nosym_relax.json b/turbomoleio/testfiles/integration/energy/dscf_escf_relax_nh3_nosym_relax.json index f2a9711..b291146 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_escf_relax_nh3_nosym_relax.json +++ b/turbomoleio/testfiles/integration/energy/dscf_escf_relax_nh3_nosym_relax.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440027226]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.1182439]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.612644]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440027226]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.1182439]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.612644]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_grad_statpt_h2o_sym_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_grad_statpt_h2o_sym_dscf.json index 8c98b35..59bb095 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_grad_statpt_h2o_sym_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_grad_statpt_h2o_sym_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3427621525]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98646113665]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32922328915]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3427621525]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98646113665]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32922328915]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_grad_statpt_h2o_sym_grad.json b/turbomoleio/testfiles/integration/energy/dscf_grad_statpt_h2o_sym_grad.json index 8c98b35..59bb095 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_grad_statpt_h2o_sym_grad.json +++ b/turbomoleio/testfiles/integration/energy/dscf_grad_statpt_h2o_sym_grad.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3427621525]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98646113665]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32922328915]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3427621525]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98646113665]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32922328915]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_grad_statpt_h2o_sym_statpt.json b/turbomoleio/testfiles/integration/energy/dscf_grad_statpt_h2o_sym_statpt.json index 8c98b35..59bb095 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_grad_statpt_h2o_sym_statpt.json +++ b/turbomoleio/testfiles/integration/energy/dscf_grad_statpt_h2o_sym_statpt.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3427621525]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98646113665]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32922328915]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3427621525]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98646113665]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32922328915]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_grad_statpt_nh3_sym_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_grad_statpt_nh3_sym_dscf.json index dd48b4a..b707641 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_grad_statpt_nh3_sym_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_grad_statpt_nh3_sym_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440451658]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11677159769]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61117611426]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440451658]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11677159769]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61117611426]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_grad_statpt_nh3_sym_grad.json b/turbomoleio/testfiles/integration/energy/dscf_grad_statpt_nh3_sym_grad.json index dd48b4a..b707641 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_grad_statpt_nh3_sym_grad.json +++ b/turbomoleio/testfiles/integration/energy/dscf_grad_statpt_nh3_sym_grad.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440451658]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11677159769]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61117611426]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440451658]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11677159769]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61117611426]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_grad_statpt_nh3_sym_statpt.json b/turbomoleio/testfiles/integration/energy/dscf_grad_statpt_nh3_sym_statpt.json index dd48b4a..b707641 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_grad_statpt_nh3_sym_statpt.json +++ b/turbomoleio/testfiles/integration/energy/dscf_grad_statpt_nh3_sym_statpt.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440451658]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11677159769]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61117611426]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440451658]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11677159769]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61117611426]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_h2o_cosmo_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_h2o_cosmo_dscf.json index 2dc7a75..9c3972c 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_h2o_cosmo_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_h2o_cosmo_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3542729657]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.95758391025]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.31185687596]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3542729657]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.95758391025]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.31185687596]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_h2o_hf_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_h2o_hf_dscf.json index 5c0f7cf..9fd2f17 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_h2o_hf_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_h2o_hf_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.93831926327]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.9345126585]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-151.87283192177]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.93831926327]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.9345126585]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-151.87283192177]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_h2o_ired_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_h2o_ired_dscf.json index 8c98b35..59bb095 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_h2o_ired_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_h2o_ired_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3427621525]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98646113665]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32922328915]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3427621525]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98646113665]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32922328915]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_h2o_std_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_h2o_std_dscf.json index 8c98b35..59bb095 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_h2o_std_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_h2o_std_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3427621525]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98646113665]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32922328915]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3427621525]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98646113665]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32922328915]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_nh3_copymo_alpha_unpaired_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_nh3_copymo_alpha_unpaired_dscf.json index 9ab6519..475a098 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_nh3_copymo_alpha_unpaired_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_nh3_copymo_alpha_unpaired_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.09932400446]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [55.8492631398]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-111.94858714426]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.09932400446]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [55.8492631398]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-111.94858714426]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_nh3_copymo_mos_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_nh3_copymo_mos_dscf.json index cc8f159..aa32875 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_nh3_copymo_mos_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_nh3_copymo_mos_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440450166]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11695374844]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61135825009]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440450166]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11695374844]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61135825009]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_nh3_copymo_mos_unpaired_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_nh3_copymo_mos_unpaired_dscf.json index 2b62279..5fe81d0 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_nh3_copymo_mos_unpaired_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_nh3_copymo_mos_unpaired_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.09932400131]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [55.84923255016]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-111.94855655147]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.09932400131]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [55.84923255016]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-111.94855655147]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_nh3_cosmo_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_nh3_cosmo_dscf.json index 1f79acd..cfb1ae8 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_nh3_cosmo_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_nh3_cosmo_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.50312945058]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.0931900248]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.59631947538]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.50312945058]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.0931900248]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.59631947538]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_nh3_disp_DFT-D2_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_nh3_disp_DFT-D2_dscf.json index adaab24..3a781dd 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_nh3_disp_DFT-D2_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_nh3_disp_DFT-D2_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49459252331]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11820764026]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61280016358]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49459252331]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11820764026]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61280016358]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_nh3_disp_DFT-D3_BJ_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_nh3_disp_DFT-D3_BJ_dscf.json index 7f6ed4c..e0440d7 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_nh3_disp_DFT-D3_BJ_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_nh3_disp_DFT-D3_BJ_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49537746681]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11820764026]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61358510707]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49537746681]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11820764026]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61358510707]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_nh3_disp_DFT-D3_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_nh3_disp_DFT-D3_dscf.json index 2608fcd..1929bb0 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_nh3_disp_DFT-D3_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_nh3_disp_DFT-D3_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49443830109]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11820764026]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61264594135]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49443830109]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11820764026]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61264594135]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_nh3_ecp_atom_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_nh3_ecp_atom_dscf.json index 2d1f3d8..578f742 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_nh3_ecp_atom_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_nh3_ecp_atom_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.3.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-11.61853722942]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [9.52027753417]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-21.13881476358]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-11.61853722942]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [9.52027753417]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-21.13881476358]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_nh3_hf_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_nh3_hf_dscf.json index b0a9845..0002079 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_nh3_hf_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_nh3_hf_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.12954963804]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.05238398835]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.18193362638]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.12954963804]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.05238398835]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.18193362638]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_nh3_ired_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_nh3_ired_dscf.json index a6d3ff6..1735f2e 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_nh3_ired_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_nh3_ired_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4944002718]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11820764026]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61260791206]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4944002718]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11820764026]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61260791206]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_nh3_std_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_nh3_std_dscf.json index a6d3ff6..1735f2e 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_nh3_std_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_nh3_std_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4944002718]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11820764026]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61260791206]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4944002718]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11820764026]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61260791206]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/dscf_nh3_usemo_dscf.json b/turbomoleio/testfiles/integration/energy/dscf_nh3_usemo_dscf.json index 6e5d601..2476331 100644 --- a/turbomoleio/testfiles/integration/energy/dscf_nh3_usemo_dscf.json +++ b/turbomoleio/testfiles/integration/energy/dscf_nh3_usemo_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4944002726]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.1182418227]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.6126420953]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4944002726]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.1182418227]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.6126420953]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/jobex_dscf_h2o_sym_jobex.json b/turbomoleio/testfiles/integration/energy/jobex_dscf_h2o_sym_jobex.json index e9728dc..0d551e7 100644 --- a/turbomoleio/testfiles/integration/energy/jobex_dscf_h2o_sym_jobex.json +++ b/turbomoleio/testfiles/integration/energy/jobex_dscf_h2o_sym_jobex.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3427621525, -76.34480853512, -76.34492876187]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98646113665, 75.88790115335, 75.86645349735]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32922328915, -152.23270968847, -152.21138225922]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3427621525, -76.34480853512, -76.34492876187]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98646113665, 75.88790115335, 75.86645349735]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32922328915, -152.23270968847, -152.21138225923]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/jobex_dscf_nh3_sym_jobex.json b/turbomoleio/testfiles/integration/energy/jobex_dscf_nh3_sym_jobex.json index bf6fd60..5130d1a 100644 --- a/turbomoleio/testfiles/integration/energy/jobex_dscf_nh3_sym_jobex.json +++ b/turbomoleio/testfiles/integration/energy/jobex_dscf_nh3_sym_jobex.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440451658, -56.4959021627, -56.49595307515]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11677159769, 56.0137441766, 55.99930799902]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61117611426, -112.5096463393, -112.49526107417]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49440451658, -56.4959021627, -56.49595307515]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11677159769, 56.0137441766, 55.99930799902]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61117611426, -112.5096463393, -112.49526107417]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/jobex_riper_graphene_jobex.json b/turbomoleio/testfiles/integration/energy/jobex_riper_graphene_jobex.json index f39a913..63d6b09 100644 --- a/turbomoleio/testfiles/integration/energy/jobex_riper_graphene_jobex.json +++ b/turbomoleio/testfiles/integration/energy/jobex_riper_graphene_jobex.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.94961037206, -75.95302216618, -75.95108879232]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.22276817359, 75.00711186702, 74.81345335864]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-151.17237854565, -150.96013403321, -150.76454215095]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.94961037206, -75.95302216618, -75.95108879232]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.22276817357, 75.00711186721, 74.81345335979]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-151.17237854563, -150.9601340334, -150.76454215211]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_aoforce_h2o_nosym_aoforce.json b/turbomoleio/testfiles/integration/energy/ridft_aoforce_h2o_nosym_aoforce.json index c9cbe83..fe76c5e 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_aoforce_h2o_nosym_aoforce.json +++ b/turbomoleio/testfiles/integration/energy/ridft_aoforce_h2o_nosym_aoforce.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618227]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98693877248]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32994495476]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618227]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98693877248]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32994495476]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_aoforce_h2o_nosym_ridft.json b/turbomoleio/testfiles/integration/energy/ridft_aoforce_h2o_nosym_ridft.json index c9cbe83..fe76c5e 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_aoforce_h2o_nosym_ridft.json +++ b/turbomoleio/testfiles/integration/energy/ridft_aoforce_h2o_nosym_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618227]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98693877248]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32994495476]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618227]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98693877248]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32994495476]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_aoforce_nh3_nosym_aoforce.json b/turbomoleio/testfiles/integration/energy/ridft_aoforce_nh3_nosym_aoforce.json index caf6766..3e6903e 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_aoforce_nh3_nosym_aoforce.json +++ b/turbomoleio/testfiles/integration/energy/ridft_aoforce_nh3_nosym_aoforce.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49458565484]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11885549554]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61344115039]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49458565484]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11885549554]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61344115039]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_aoforce_nh3_nosym_ridft.json b/turbomoleio/testfiles/integration/energy/ridft_aoforce_nh3_nosym_ridft.json index caf6766..3e6903e 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_aoforce_nh3_nosym_ridft.json +++ b/turbomoleio/testfiles/integration/energy/ridft_aoforce_nh3_nosym_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49458565484]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11885549554]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61344115039]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49458565484]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11885549554]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61344115039]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_egrad_statpt_h2o_ex_irrep_egrad.json b/turbomoleio/testfiles/integration/energy/ridft_egrad_statpt_h2o_ex_irrep_egrad.json index 9973ff4..43b0124 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_egrad_statpt_h2o_ex_irrep_egrad.json +++ b/turbomoleio/testfiles/integration/energy/ridft_egrad_statpt_h2o_ex_irrep_egrad.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618267]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.9869558]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.329962]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618267]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.9869558]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.329962]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_egrad_statpt_h2o_ex_irrep_ridft.json b/turbomoleio/testfiles/integration/energy/ridft_egrad_statpt_h2o_ex_irrep_ridft.json index 80c339c..5cd8499 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_egrad_statpt_h2o_ex_irrep_ridft.json +++ b/turbomoleio/testfiles/integration/energy/ridft_egrad_statpt_h2o_ex_irrep_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618267]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98695583759]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32996202025]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618267]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98695583759]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32996202025]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_egrad_statpt_h2o_ex_irrep_statpt.json b/turbomoleio/testfiles/integration/energy/ridft_egrad_statpt_h2o_ex_irrep_statpt.json index 9973ff4..43b0124 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_egrad_statpt_h2o_ex_irrep_statpt.json +++ b/turbomoleio/testfiles/integration/energy/ridft_egrad_statpt_h2o_ex_irrep_statpt.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618267]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.9869558]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.329962]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618267]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.9869558]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.329962]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_egrad_statpt_nh3_ex_irrep_egrad.json b/turbomoleio/testfiles/integration/energy/ridft_egrad_statpt_nh3_ex_irrep_egrad.json index a4ea972..37d4117 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_egrad_statpt_nh3_ex_irrep_egrad.json +++ b/turbomoleio/testfiles/integration/energy/ridft_egrad_statpt_nh3_ex_irrep_egrad.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4945898951]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.1174643]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.612054]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4945898951]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.1174643]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.612054]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_egrad_statpt_nh3_ex_irrep_ridft.json b/turbomoleio/testfiles/integration/energy/ridft_egrad_statpt_nh3_ex_irrep_ridft.json index 1f06669..a801f46 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_egrad_statpt_nh3_ex_irrep_ridft.json +++ b/turbomoleio/testfiles/integration/energy/ridft_egrad_statpt_nh3_ex_irrep_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4945898951]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11746434091]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61205423601]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4945898951]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11746434091]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61205423601]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_egrad_statpt_nh3_ex_irrep_statpt.json b/turbomoleio/testfiles/integration/energy/ridft_egrad_statpt_nh3_ex_irrep_statpt.json index a4ea972..37d4117 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_egrad_statpt_nh3_ex_irrep_statpt.json +++ b/turbomoleio/testfiles/integration/energy/ridft_egrad_statpt_nh3_ex_irrep_statpt.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4945898951]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.1174643]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.612054]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4945898951]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.1174643]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.612054]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_escf_h2o_std_escf.json b/turbomoleio/testfiles/integration/energy/ridft_escf_h2o_std_escf.json index 80c339c..5cd8499 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_escf_h2o_std_escf.json +++ b/turbomoleio/testfiles/integration/energy/ridft_escf_h2o_std_escf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618267]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98695583759]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32996202025]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618267]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98695583759]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32996202025]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_escf_h2o_std_ridft.json b/turbomoleio/testfiles/integration/energy/ridft_escf_h2o_std_ridft.json index 80c339c..5cd8499 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_escf_h2o_std_ridft.json +++ b/turbomoleio/testfiles/integration/energy/ridft_escf_h2o_std_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618267]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98695583759]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32996202025]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618267]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98695583759]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32996202025]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_escf_nh3_std_escf.json b/turbomoleio/testfiles/integration/energy/ridft_escf_nh3_std_escf.json index 1f06669..a801f46 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_escf_nh3_std_escf.json +++ b/turbomoleio/testfiles/integration/energy/ridft_escf_nh3_std_escf.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4945898951]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11746434091]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61205423601]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4945898951]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11746434091]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61205423601]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_escf_nh3_std_ridft.json b/turbomoleio/testfiles/integration/energy/ridft_escf_nh3_std_ridft.json index 1f06669..a801f46 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_escf_nh3_std_ridft.json +++ b/turbomoleio/testfiles/integration/energy/ridft_escf_nh3_std_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4945898951]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11746434091]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61205423601]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4945898951]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11746434091]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61205423601]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_h2o_fermi_ridft.json b/turbomoleio/testfiles/integration/energy/ridft_h2o_fermi_ridft.json index c9cbe83..fe76c5e 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_h2o_fermi_ridft.json +++ b/turbomoleio/testfiles/integration/energy/ridft_h2o_fermi_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618227]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98693877248]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32994495476]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618227]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98693877248]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32994495476]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_h2o_marij_ridft.json b/turbomoleio/testfiles/integration/energy/ridft_h2o_marij_ridft.json index c9cbe83..fe76c5e 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_h2o_marij_ridft.json +++ b/turbomoleio/testfiles/integration/energy/ridft_h2o_marij_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618227]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98693877248]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32994495476]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618227]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98693877248]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32994495476]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_h2o_rik_ridft.json b/turbomoleio/testfiles/integration/energy/ridft_h2o_rik_ridft.json index c9cbe83..fe76c5e 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_h2o_rik_ridft.json +++ b/turbomoleio/testfiles/integration/energy/ridft_h2o_rik_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618227]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98693877248]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32994495476]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618227]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98693877248]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32994495476]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_h2o_std_ridft.json b/turbomoleio/testfiles/integration/energy/ridft_h2o_std_ridft.json index c9cbe83..fe76c5e 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_h2o_std_ridft.json +++ b/turbomoleio/testfiles/integration/energy/ridft_h2o_std_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618227]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98693877248]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32994495476]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618227]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.98693877248]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32994495476]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_nh3_fermi_ridft.json b/turbomoleio/testfiles/integration/energy/ridft_nh3_fermi_ridft.json index caf6766..59afa5d 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_nh3_fermi_ridft.json +++ b/turbomoleio/testfiles/integration/energy/ridft_nh3_fermi_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49458565484]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11885549554]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61344115039]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49458565485]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11885549554]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61344115039]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_nh3_marij_ridft.json b/turbomoleio/testfiles/integration/energy/ridft_nh3_marij_ridft.json index caf6766..3e6903e 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_nh3_marij_ridft.json +++ b/turbomoleio/testfiles/integration/energy/ridft_nh3_marij_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49458565484]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11885549554]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61344115039]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49458565484]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11885549554]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61344115039]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_nh3_rik_ridft.json b/turbomoleio/testfiles/integration/energy/ridft_nh3_rik_ridft.json index caf6766..3e6903e 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_nh3_rik_ridft.json +++ b/turbomoleio/testfiles/integration/energy/ridft_nh3_rik_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49458565484]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11885549554]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61344115039]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49458565484]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11885549554]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61344115039]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_nh3_std_ridft.json b/turbomoleio/testfiles/integration/energy/ridft_nh3_std_ridft.json index caf6766..3e6903e 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_nh3_std_ridft.json +++ b/turbomoleio/testfiles/integration/energy/ridft_nh3_std_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49458565484]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11885549554]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61344115039]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49458565484]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11885549554]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61344115039]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_rdgrad_relax_h2o_sym_rdgrad.json b/turbomoleio/testfiles/integration/energy/ridft_rdgrad_relax_h2o_sym_rdgrad.json index d9db0d8..c03ed5e 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_rdgrad_relax_h2o_sym_rdgrad.json +++ b/turbomoleio/testfiles/integration/energy/ridft_rdgrad_relax_h2o_sym_rdgrad.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618227]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.9869387725]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32994495477]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618227]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.9869387725]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32994495477]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_rdgrad_relax_h2o_sym_relax.json b/turbomoleio/testfiles/integration/energy/ridft_rdgrad_relax_h2o_sym_relax.json index d9db0d8..c03ed5e 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_rdgrad_relax_h2o_sym_relax.json +++ b/turbomoleio/testfiles/integration/energy/ridft_rdgrad_relax_h2o_sym_relax.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618227]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.9869387725]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32994495477]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618227]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.9869387725]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32994495477]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_rdgrad_relax_h2o_sym_ridft.json b/turbomoleio/testfiles/integration/energy/ridft_rdgrad_relax_h2o_sym_ridft.json index d9db0d8..c03ed5e 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_rdgrad_relax_h2o_sym_ridft.json +++ b/turbomoleio/testfiles/integration/energy/ridft_rdgrad_relax_h2o_sym_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618227]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.9869387725]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32994495477]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.34300618227]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.9869387725]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-152.32994495477]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_rdgrad_relax_nh3_sym_rdgrad.json b/turbomoleio/testfiles/integration/energy/ridft_rdgrad_relax_nh3_sym_rdgrad.json index 808bb5a..ff106bd 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_rdgrad_relax_nh3_sym_rdgrad.json +++ b/turbomoleio/testfiles/integration/energy/ridft_rdgrad_relax_nh3_sym_rdgrad.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49458989766]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11741708312]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61200698078]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49458989766]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11741708312]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61200698078]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_rdgrad_relax_nh3_sym_relax.json b/turbomoleio/testfiles/integration/energy/ridft_rdgrad_relax_nh3_sym_relax.json index 808bb5a..ff106bd 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_rdgrad_relax_nh3_sym_relax.json +++ b/turbomoleio/testfiles/integration/energy/ridft_rdgrad_relax_nh3_sym_relax.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49458989766]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11741708312]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61200698078]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49458989766]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11741708312]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61200698078]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_rdgrad_relax_nh3_sym_ridft.json b/turbomoleio/testfiles/integration/energy/ridft_rdgrad_relax_nh3_sym_ridft.json index 808bb5a..ff106bd 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_rdgrad_relax_nh3_sym_ridft.json +++ b/turbomoleio/testfiles/integration/energy/ridft_rdgrad_relax_nh3_sym_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49458989766]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11741708312]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61200698078]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.49458989766]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.11741708312]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.61200698078]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_ricc2_h2o_f12_ricc2.json b/turbomoleio/testfiles/integration/energy/ridft_ricc2_h2o_f12_ricc2.json index dfc1a80..234a3a7 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_ricc2_h2o_f12_ricc2.json +++ b/turbomoleio/testfiles/integration/energy/ridft_ricc2_h2o_f12_ricc2.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.93827460492]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.93468073736]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-151.87295534228]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.93827460492]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.93468073736]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-151.87295534228]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_ricc2_h2o_f12_ridft.json b/turbomoleio/testfiles/integration/energy/ridft_ricc2_h2o_f12_ridft.json index dfc1a80..234a3a7 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_ricc2_h2o_f12_ridft.json +++ b/turbomoleio/testfiles/integration/energy/ridft_ricc2_h2o_f12_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.93827460492]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.93468073736]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-151.87295534228]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.93827460492]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.93468073736]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-151.87295534228]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_ricc2_nh3_f12_ricc2.json b/turbomoleio/testfiles/integration/energy/ridft_ricc2_nh3_f12_ricc2.json index 353da08..d51b068 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_ricc2_nh3_f12_ricc2.json +++ b/turbomoleio/testfiles/integration/energy/ridft_ricc2_nh3_f12_ricc2.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.12953702838]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.05269096897]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.18222799735]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.12953702838]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.05269096897]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.18222799735]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_ricc2_nh3_f12_ridft.json b/turbomoleio/testfiles/integration/energy/ridft_ricc2_nh3_f12_ridft.json index 353da08..d51b068 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_ricc2_nh3_f12_ridft.json +++ b/turbomoleio/testfiles/integration/energy/ridft_ricc2_nh3_f12_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.12953702838]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.05269096897]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.18222799735]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.12953702838]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.05269096897]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.18222799735]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_rimp2_h2o_f12*_ridft.json b/turbomoleio/testfiles/integration/energy/ridft_rimp2_h2o_f12*_ridft.json index dfc1a80..234a3a7 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_rimp2_h2o_f12*_ridft.json +++ b/turbomoleio/testfiles/integration/energy/ridft_rimp2_h2o_f12*_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.93827460492]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.93468073736]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-151.87295534228]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.93827460492]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.93468073736]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-151.87295534228]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_rimp2_h2o_f12*_rimp2.json b/turbomoleio/testfiles/integration/energy/ridft_rimp2_h2o_f12*_rimp2.json index c766bad..87abb16 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_rimp2_h2o_f12*_rimp2.json +++ b/turbomoleio/testfiles/integration/energy/ridft_rimp2_h2o_f12*_rimp2.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.93827460492]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.9346807]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-151.872955]}, "mp2": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-0.186967263335]}} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.93827460492]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.9346807]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-151.872955]}, "mp2": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-0.186967263335]}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_rimp2_h2o_std_ridft.json b/turbomoleio/testfiles/integration/energy/ridft_rimp2_h2o_std_ridft.json index dfc1a80..234a3a7 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_rimp2_h2o_std_ridft.json +++ b/turbomoleio/testfiles/integration/energy/ridft_rimp2_h2o_std_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.93827460492]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.93468073736]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-151.87295534228]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.93827460492]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.93468073736]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-151.87295534228]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_rimp2_h2o_std_rimp2.json b/turbomoleio/testfiles/integration/energy/ridft_rimp2_h2o_std_rimp2.json index c766bad..87abb16 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_rimp2_h2o_std_rimp2.json +++ b/turbomoleio/testfiles/integration/energy/ridft_rimp2_h2o_std_rimp2.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.93827460492]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.9346807]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-151.872955]}, "mp2": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-0.186967263335]}} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.93827460492]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.9346807]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-151.872955]}, "mp2": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-0.186967263335]}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_rimp2_nh3_adc2_ridft.json b/turbomoleio/testfiles/integration/energy/ridft_rimp2_nh3_adc2_ridft.json index 353da08..d51b068 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_rimp2_nh3_adc2_ridft.json +++ b/turbomoleio/testfiles/integration/energy/ridft_rimp2_nh3_adc2_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.12953702838]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.05269096897]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.18222799735]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.12953702838]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.05269096897]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.18222799735]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_rimp2_nh3_adc2_rimp2.json b/turbomoleio/testfiles/integration/energy/ridft_rimp2_nh3_adc2_rimp2.json index ee81c54..c375b8a 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_rimp2_nh3_adc2_rimp2.json +++ b/turbomoleio/testfiles/integration/energy/ridft_rimp2_nh3_adc2_rimp2.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.12953702838]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.052691]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.182228]}, "mp2": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-0.1646819009278]}} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.12953702838]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.052691]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.182228]}, "mp2": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-0.1646819009278]}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_rimp2_nh3_f12*_ridft.json b/turbomoleio/testfiles/integration/energy/ridft_rimp2_nh3_f12*_ridft.json index 353da08..d51b068 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_rimp2_nh3_f12*_ridft.json +++ b/turbomoleio/testfiles/integration/energy/ridft_rimp2_nh3_f12*_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.12953702838]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.05269096897]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.18222799735]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.12953702838]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.05269096897]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.18222799735]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_rimp2_nh3_f12*_rimp2.json b/turbomoleio/testfiles/integration/energy/ridft_rimp2_nh3_f12*_rimp2.json index ee81c54..c375b8a 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_rimp2_nh3_f12*_rimp2.json +++ b/turbomoleio/testfiles/integration/energy/ridft_rimp2_nh3_f12*_rimp2.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.12953702838]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.052691]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.182228]}, "mp2": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-0.1646819009278]}} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.12953702838]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.052691]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.182228]}, "mp2": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-0.1646819009278]}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_rimp2_nh3_std_ridft.json b/turbomoleio/testfiles/integration/energy/ridft_rimp2_nh3_std_ridft.json index 353da08..d51b068 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_rimp2_nh3_std_ridft.json +++ b/turbomoleio/testfiles/integration/energy/ridft_rimp2_nh3_std_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.12953702838]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.05269096897]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.18222799735]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.12953702838]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.05269096897]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.18222799735]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_rimp2_nh3_std_rimp2.json b/turbomoleio/testfiles/integration/energy/ridft_rimp2_nh3_std_rimp2.json index ee81c54..c375b8a 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_rimp2_nh3_std_rimp2.json +++ b/turbomoleio/testfiles/integration/energy/ridft_rimp2_nh3_std_rimp2.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.12953702838]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.052691]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.182228]}, "mp2": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-0.1646819009278]}} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.12953702838]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [56.052691]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-112.182228]}, "mp2": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-0.1646819009278]}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/energy/ridft_riper_graphene_std_riper.json b/turbomoleio/testfiles/integration/energy/ridft_riper_graphene_std_riper.json index f20f482..13b3094 100644 --- a/turbomoleio/testfiles/integration/energy/ridft_riper_graphene_std_riper.json +++ b/turbomoleio/testfiles/integration/energy/ridft_riper_graphene_std_riper.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.2.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.94961037206]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.22276817358]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-151.17237854565]}, "mp2": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.4.0", "scf": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.94961037206]}, "scfkin": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [75.22276817357]}, "scfpot": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-151.17237854563]}, "mp2": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/gradient/dscf_escf_relax_h2o_nosym_egrad.json b/turbomoleio/testfiles/integration/gradient/dscf_escf_relax_h2o_nosym_egrad.json index c1cca03..d52bba2 100644 --- a/turbomoleio/testfiles/integration/gradient/dscf_escf_relax_h2o_nosym_egrad.json +++ b/turbomoleio/testfiles/integration/gradient/dscf_escf_relax_h2o_nosym_egrad.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.2.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[2.0762576125143e-13, -5.42678368334e-14, 0.13212092592821], [-0.36635125193537, -1.3245374080441e-13, -0.06606078958503], [0.36635125193547, 1.6852437944929e-13, -0.066060789584721]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.3938351612]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840749773119], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151281524303, 0.0, 0.5114913394839082], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151281524303, 0.0, 0.5114913394839082], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.4.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[3.805112313894e-14, 2.3256288132809e-13, 0.13212092592775], [-0.36635125193503, -2.770229165209e-13, -0.066060789585394], [0.36635125193547, 2.0343430573212e-13, -0.066060789585086]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.3938351612]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840749773119], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151281524303, 0.0, 0.5114913394839082], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151281524303, 0.0, 0.5114913394839082], "properties": {}, "label": "H"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/gradient/dscf_escf_relax_h2o_nosym_relax.json b/turbomoleio/testfiles/integration/gradient/dscf_escf_relax_h2o_nosym_relax.json index c1cca03..d52bba2 100644 --- a/turbomoleio/testfiles/integration/gradient/dscf_escf_relax_h2o_nosym_relax.json +++ b/turbomoleio/testfiles/integration/gradient/dscf_escf_relax_h2o_nosym_relax.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.2.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[2.0762576125143e-13, -5.42678368334e-14, 0.13212092592821], [-0.36635125193537, -1.3245374080441e-13, -0.06606078958503], [0.36635125193547, 1.6852437944929e-13, -0.066060789584721]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.3938351612]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840749773119], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151281524303, 0.0, 0.5114913394839082], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151281524303, 0.0, 0.5114913394839082], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.4.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[3.805112313894e-14, 2.3256288132809e-13, 0.13212092592775], [-0.36635125193503, -2.770229165209e-13, -0.066060789585394], [0.36635125193547, 2.0343430573212e-13, -0.066060789585086]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.3938351612]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840749773119], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151281524303, 0.0, 0.5114913394839082], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151281524303, 0.0, 0.5114913394839082], "properties": {}, "label": "H"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/gradient/dscf_escf_relax_nh3_nosym_egrad.json b/turbomoleio/testfiles/integration/gradient/dscf_escf_relax_nh3_nosym_egrad.json index e52e9a6..1d5f044 100644 --- a/turbomoleio/testfiles/integration/gradient/dscf_escf_relax_nh3_nosym_egrad.json +++ b/turbomoleio/testfiles/integration/gradient/dscf_escf_relax_nh3_nosym_egrad.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.2.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[-0.252809683506, 2.5984554226887e-10, -0.10254970102246], [-0.034653891590379, -1.5422567843254e-10, -0.035635282967865], [0.1437388268871, -0.048974542098901, 0.06909111240734], [0.14373882692772, 0.048974541993493, 0.069091112312182]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-55.7771274122]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.0683541494518684], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011507575375, 0.0, -0.31661526471603224], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, 0.8047984043221393, -0.31661526471603224], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, -0.8047984043221393, -0.31661526471603224], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.4.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[-0.25280968350579, 1.7127611228385e-10, -0.10254970102238], [-0.03465389159034, -9.6485029228074e-11, -0.035635282967778], [0.14373882689557, -0.048974542083285, 0.069091112394573], [0.14373882691925, 0.048974542009102, 0.069091112324948]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-55.7771274122]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.0683541494518684], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011507575375, 0.0, -0.31661526471603224], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, 0.8047984043221393, -0.31661526471603224], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, -0.8047984043221393, -0.31661526471603224], "properties": {}, "label": "H"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/gradient/dscf_escf_relax_nh3_nosym_relax.json b/turbomoleio/testfiles/integration/gradient/dscf_escf_relax_nh3_nosym_relax.json index e52e9a6..1d5f044 100644 --- a/turbomoleio/testfiles/integration/gradient/dscf_escf_relax_nh3_nosym_relax.json +++ b/turbomoleio/testfiles/integration/gradient/dscf_escf_relax_nh3_nosym_relax.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.2.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[-0.252809683506, 2.5984554226887e-10, -0.10254970102246], [-0.034653891590379, -1.5422567843254e-10, -0.035635282967865], [0.1437388268871, -0.048974542098901, 0.06909111240734], [0.14373882692772, 0.048974541993493, 0.069091112312182]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-55.7771274122]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.0683541494518684], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011507575375, 0.0, -0.31661526471603224], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, 0.8047984043221393, -0.31661526471603224], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, -0.8047984043221393, -0.31661526471603224], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.4.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[-0.25280968350579, 1.7127611228385e-10, -0.10254970102238], [-0.03465389159034, -9.6485029228074e-11, -0.035635282967778], [0.14373882689557, -0.048974542083285, 0.069091112394573], [0.14373882691925, 0.048974542009102, 0.069091112324948]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-55.7771274122]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.0683541494518684], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011507575375, 0.0, -0.31661526471603224], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, 0.8047984043221393, -0.31661526471603224], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, -0.8047984043221393, -0.31661526471603224], "properties": {}, "label": "H"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/gradient/dscf_grad_statpt_h2o_sym_grad.json b/turbomoleio/testfiles/integration/gradient/dscf_grad_statpt_h2o_sym_grad.json index bd1657e..c0fca55 100644 --- a/turbomoleio/testfiles/integration/gradient/dscf_grad_statpt_h2o_sym_grad.json +++ b/turbomoleio/testfiles/integration/gradient/dscf_grad_statpt_h2o_sym_grad.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.2.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, 0.041347884442341], [-0.027013667893702, 0.0, -0.020657366110959], [0.027013667893702, 0.0, -0.020657366110959]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3427621525]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.3839598313210911], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.4.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, 0.041347884442353], [-0.027013667893712, 0.0, -0.020657366110962], [0.027013667893712, 0.0, -0.020657366110962]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3427621525]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.3839598313210911], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}, "label": "H"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/gradient/dscf_grad_statpt_h2o_sym_statpt.json b/turbomoleio/testfiles/integration/gradient/dscf_grad_statpt_h2o_sym_statpt.json index bd1657e..c0fca55 100644 --- a/turbomoleio/testfiles/integration/gradient/dscf_grad_statpt_h2o_sym_statpt.json +++ b/turbomoleio/testfiles/integration/gradient/dscf_grad_statpt_h2o_sym_statpt.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.2.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, 0.041347884442341], [-0.027013667893702, 0.0, -0.020657366110959], [0.027013667893702, 0.0, -0.020657366110959]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3427621525]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.3839598313210911], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.4.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, 0.041347884442353], [-0.027013667893712, 0.0, -0.020657366110962], [0.027013667893712, 0.0, -0.020657366110962]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3427621525]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.3839598313210911], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}, "label": "H"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/gradient/dscf_grad_statpt_nh3_sym_grad.json b/turbomoleio/testfiles/integration/gradient/dscf_grad_statpt_nh3_sym_grad.json index 696c310..e74791a 100644 --- a/turbomoleio/testfiles/integration/gradient/dscf_grad_statpt_nh3_sym_grad.json +++ b/turbomoleio/testfiles/integration/gradient/dscf_grad_statpt_nh3_sym_grad.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.2.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, -0.022140948975835], [0.010213858458023, -0.017690921790613, 0.0073965337728144], [0.010213858458023, 0.017690921790613, 0.0073965337728144], [-0.020427716916046, 0.0, 0.0073965337728144]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4944045166]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706062592546], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, 0.8047984043221393, -0.09624235354196987], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, -0.8047984043221393, -0.09624235354196987], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011507575375, 0.0, -0.09624235354196987], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.4.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, -0.022140948975848], [0.010213858458017, -0.017690921790603, 0.0073965337728175], [0.010213858458017, 0.017690921790603, 0.0073965337728175], [-0.020427716916035, 0.0, 0.0073965337728175]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4944045166]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706062592546], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, 0.8047984043221393, -0.09624235354196987], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, -0.8047984043221393, -0.09624235354196987], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011507575375, 0.0, -0.09624235354196987], "properties": {}, "label": "H"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/gradient/dscf_grad_statpt_nh3_sym_statpt.json b/turbomoleio/testfiles/integration/gradient/dscf_grad_statpt_nh3_sym_statpt.json index 696c310..e74791a 100644 --- a/turbomoleio/testfiles/integration/gradient/dscf_grad_statpt_nh3_sym_statpt.json +++ b/turbomoleio/testfiles/integration/gradient/dscf_grad_statpt_nh3_sym_statpt.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.2.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, -0.022140948975835], [0.010213858458023, -0.017690921790613, 0.0073965337728144], [0.010213858458023, 0.017690921790613, 0.0073965337728144], [-0.020427716916046, 0.0, 0.0073965337728144]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4944045166]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706062592546], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, 0.8047984043221393, -0.09624235354196987], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, -0.8047984043221393, -0.09624235354196987], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011507575375, 0.0, -0.09624235354196987], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.4.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, -0.022140948975848], [0.010213858458017, -0.017690921790603, 0.0073965337728175], [0.010213858458017, 0.017690921790603, 0.0073965337728175], [-0.020427716916035, 0.0, 0.0073965337728175]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4944045166]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706062592546], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, 0.8047984043221393, -0.09624235354196987], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, -0.8047984043221393, -0.09624235354196987], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011507575375, 0.0, -0.09624235354196987], "properties": {}, "label": "H"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/gradient/jobex_dscf_h2o_sym_jobex.json b/turbomoleio/testfiles/integration/gradient/jobex_dscf_h2o_sym_jobex.json index b05fc0d..f8cfbdb 100644 --- a/turbomoleio/testfiles/integration/gradient/jobex_dscf_h2o_sym_jobex.json +++ b/turbomoleio/testfiles/integration/gradient/jobex_dscf_h2o_sym_jobex.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.2.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, 0.041347884442341], [-0.027013667893702, 0.0, -0.020657366110959], [0.027013667893702, 0.0, -0.020657366110959]], [[0.0, 0.0, 0.010575713287785], [-0.0042306320879038, 0.0, -0.0052748975583955], [0.0042306320879038, 0.0, -0.0052748975583955]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3427621525, -76.3448085351]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.3839598313210911], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}, {"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.3949737550353604], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7716736323227967, 0.0, 0.1974868775176802], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7716736323227967, 0.0, 0.1974868775176802], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.4.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, 0.041347884442353], [-0.027013667893712, 0.0, -0.020657366110962], [0.027013667893712, 0.0, -0.020657366110962]], [[0.0, 0.0, 0.010575713287773], [-0.0042306320878996, 0.0, -0.0052748975583946], [0.0042306320878996, 0.0, -0.0052748975583946]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3427621525, -76.3448085351]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.3839598313210911], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}, "label": "H"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}, {"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.3949737550353604], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7716736323228073, 0.0, 0.1974868775176802], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7716736323228073, 0.0, 0.1974868775176802], "properties": {}, "label": "H"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/gradient/jobex_dscf_nh3_sym_jobex.json b/turbomoleio/testfiles/integration/gradient/jobex_dscf_nh3_sym_jobex.json index 12e4921..7ef475d 100644 --- a/turbomoleio/testfiles/integration/gradient/jobex_dscf_nh3_sym_jobex.json +++ b/turbomoleio/testfiles/integration/gradient/jobex_dscf_nh3_sym_jobex.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.2.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, -0.022140948975835], [0.010213858458023, -0.017690921790613, 0.0073965337728144], [0.010213858458023, 0.017690921790613, 0.0073965337728144], [-0.020427716916046, 0.0, 0.0073965337728144]], [[0.0, 0.0, -0.0053103505840322], [0.0013001499899947, -0.0022519258401312, 0.0017825189416565], [0.0013001499899947, 0.0022519258401312, 0.0017825189416565], [-0.0026002999799896, 0.0, 0.0017825189416565]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4944045166, -56.4959021627]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706062592546], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, 0.8047984043221393, -0.09624235354196987], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, -0.8047984043221393, -0.09624235354196987], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011507575375, 0.0, -0.09624235354196987], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}, {"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.29163636432787793], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.475613267131288, 0.8237863434252174, -0.09721212144261891], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.475613267131288, -0.8237863434252174, -0.09721212144261891], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.951226534262576, 0.0, -0.09721212144261891], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.4.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, -0.022140948975848], [0.010213858458017, -0.017690921790603, 0.0073965337728175], [0.010213858458017, 0.017690921790603, 0.0073965337728175], [-0.020427716916035, 0.0, 0.0073965337728175]], [[0.0, 0.0, -0.0053103505840294], [0.0013001499900048, -0.0022519258401486, 0.0017825189416603], [0.0013001499900048, 0.0022519258401486, 0.0017825189416603], [-0.0026002999800096, 0.0, 0.0017825189416603]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4944045166, -56.4959021627]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706062592546], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, 0.8047984043221393, -0.09624235354196987], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, -0.8047984043221393, -0.09624235354196987], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011507575375, 0.0, -0.09624235354196987], "properties": {}, "label": "H"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}, {"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.2916363643279044], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4756132671312774, 0.8237863434251963, -0.0972121214426295], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4756132671312774, -0.8237863434251963, -0.0972121214426295], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9512265342625548, 0.0, -0.0972121214426295], "properties": {}, "label": "H"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/gradient/jobex_riper_graphene_jobex.json b/turbomoleio/testfiles/integration/gradient/jobex_riper_graphene_jobex.json index de95f37..b1079f7 100644 --- a/turbomoleio/testfiles/integration/gradient/jobex_riper_graphene_jobex.json +++ b/turbomoleio/testfiles/integration/gradient/jobex_riper_graphene_jobex.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.2.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[1.9225938283134e-07, -2.6137837900756e-06, 4.9048674155912e-09], [-1.9225938283134e-07, 2.6137837900756e-06, -4.9048674155912e-09]], [[0.036485430387373, -0.021507856815272, -5.685258802405e-10], [-0.036485430387373, 0.021507856815272, 5.685258802405e-10]], [[-0.058437607086927, 0.035407912708531, -7.5163493168032e-09], [0.058437607086927, -0.035407912708531, 7.5163493168032e-09]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.9496103721, -75.9530221662, -75.9510887923]}, "molecules": [{"@module": "turbomoleio.core.periodic", "@class": "PeriodicSystem", "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[2.468416029999985, 0.0, 0.0], [-1.2342080470867054, 2.13771097056347, 0.0], [0.0, 0.0, 5.0]], "a": 2.468416029999985, "b": 2.468416030000006, "c": 5.0, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000086000055, "volume": 26.383800136228473}, "sites": [{"species": [{"element": "C", "occu": 1}], "abc": [0.3333333333333427, 0.6666666666666684, 0.0], "xyz": [-2.139112087491321e-08, 1.425140647042317, 0.0], "label": "C", "properties": {}}, {"species": [{"element": "C", "occu": 1}], "abc": [0.6666666666666734, 0.3333333333333342, 0.0], "xyz": [1.234208004304437, 0.7125703235211585, 0.0], "label": "C", "properties": {}}]}, "frozen_indices": [], "periodicity": 2}, {"@module": "turbomoleio.core.periodic", "@class": "PeriodicSystem", "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[2.5060747223557844, 0.0, 0.0], [-1.2152620659301556, 2.1917513009525753, 0.0], [0.0, 0.0, 5.000000010382171]], "a": 2.5060747223557844, "b": 2.506119640822468, "c": 5.000000010382171, "alpha": 90.0, "beta": 90.0, "gamma": 119.00708815809979, "volume": 27.463462722064346}, "sites": [{"species": [{"element": "C", "occu": 1}], "abc": [0.3202296419269574, 0.6502060301368238, -1.0382171100665077e-09], "xyz": [0.012348687517870563, 1.4250899124395928, -5.191085561111486e-09], "label": "C", "properties": {}}, {"species": [{"element": "C", "occu": 1}], "abc": [0.6502158844598057, 0.320221711650422, 1.0382171100665077e-09], "xyz": [1.240336293262946, 0.7018463531030729, 5.191085561111486e-09], "label": "C", "properties": {}}]}, "frozen_indices": [], "periodicity": 2}, {"@module": "turbomoleio.core.periodic", "@class": "PeriodicSystem", "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[2.538636554252026, 0.0, 0.0], [-1.1885197116442887, 2.243722123874997, 0.0], [0.0, 0.0, 5.000000018589244]], "a": 2.538636554252026, "b": 2.5390683476687173, "c": 5.000000018589244, "alpha": 90.0, "beta": 90.0, "gamma": 117.91056965079977, "volume": 28.47997511214954}, "sites": [{"species": [{"element": "C", "occu": 1}], "abc": [0.29874347896647696, 0.6439567677015613, -1.8589243918270912e-09], "xyz": [-0.0069541958113282145, 1.444860046511025, -9.294621993691454e-09], "label": "C", "properties": {}}, {"species": [{"element": "C", "occu": 1}], "abc": [0.6440506099799355, 0.2985383117445614, 1.8589243918270912e-09], "xyz": [1.28019175309396, 0.6698370148855632, 9.294621993691454e-09], "label": "C", "properties": {}}]}, "frozen_indices": [], "periodicity": 2}], "periodicity": 2, "lattice_vectors": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[4.664630258336, 0.0], [-2.3323151898031, 4.0396882679729]], [[4.7357948731, 0.0], [-2.2965124742549, 4.1418096920926]], [[4.7973278175, 0.0], [-2.2459767487269, 4.2400203138874]]]}, "lattice_gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[-0.035493411544614, -0.020517905561279], [-1.0275389249764e-08, -0.041033289635838]], [[0.001103624552416, -0.0057672589149843], [-0.0055379137128401, -0.0018371714530281]], [[-0.0099337178334493, 0.0082762761931705], [0.011980020200583, -0.0049917390029106]]]}} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.4.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[1.9225966152447e-07, -2.6137848392338e-06, 4.9048672748136e-09], [-1.9225966152447e-07, 2.6137848392338e-06, -4.9048672748136e-09]], [[0.036485430301062, -0.021507856761337, -5.6852684864571e-10], [-0.036485430301062, 0.021507856761337, 5.6852684864571e-10]], [[-0.058437606111233, 0.035407912069798, -7.5163474491338e-09], [0.058437606111233, -0.035407912069798, 7.5163474491338e-09]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.9496103721, -75.9530221662, -75.9510887923]}, "molecules": [{"@module": "turbomoleio.core.periodic", "@class": "PeriodicSystem", "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[2.468416029999985, 0.0, 0.0], [-1.2342080470867054, 2.13771097056347, 0.0], [0.0, 0.0, 5.0]], "pbc": [true, true, true], "a": 2.468416029999985, "b": 2.468416030000006, "c": 5.0, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000086000055, "volume": 26.383800136228473}, "sites": [{"species": [{"element": "C", "occu": 1}], "abc": [0.3333333333333427, 0.6666666666666684, 0.0], "xyz": [-2.1391120874625358e-08, 1.425140647042317, 0.0], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.6666666666666734, 0.3333333333333342, 0.0], "xyz": [1.234208004304437, 0.7125703235211585, 0.0], "properties": {}, "label": "C"}]}, "frozen_indices": [], "periodicity": 2}, {"@module": "turbomoleio.core.periodic", "@class": "PeriodicSystem", "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[2.5060747223028668, 0.0, 0.0], [-1.2152620659083535, 2.191751300904208, 0.0], [0.0, 0.0, 5.000000010382171]], "pbc": [true, true, true], "a": 2.5060747223028668, "b": 2.506119640769596, "c": 5.000000010382171, "alpha": 90.0, "beta": 90.0, "gamma": 119.00708815820009, "volume": 27.463462720878375}, "sites": [{"species": [{"element": "C", "occu": 1}], "abc": [0.3202296419344761, 0.6502060301516867, -1.0382171100665077e-09], "xyz": [0.012348687515880807, 1.4250899124407201, -5.191085561111486e-09], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.6502158844740368, 0.3202217116576576, 1.0382171100665077e-09], "xyz": [1.2403362932623905, 0.7018463531034433, 5.191085561111486e-09], "properties": {}, "label": "C"}]}, "frozen_indices": [], "periodicity": 2}, {"@module": "turbomoleio.core.periodic", "@class": "PeriodicSystem", "structure": {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[2.5386365541991083, 0.0, 0.0], [-1.1885197116442887, 2.243722123874997, 0.0], [0.0, 0.0, 5.000000018589244]], "pbc": [true, true, true], "a": 2.5386365541991083, "b": 2.5390683476687173, "c": 5.000000018589244, "alpha": 90.0, "beta": 90.0, "gamma": 117.91056965079977, "volume": 28.479975111555877}, "sites": [{"species": [{"element": "C", "occu": 1}], "abc": [0.29874347897402703, 0.6439567676989859, -1.8589243918270912e-09], "xyz": [-0.006954195804909191, 1.4448600465052466, -9.294621993691454e-09], "properties": {}, "label": "C"}, {"species": [{"element": "C", "occu": 1}], "abc": [0.6440506099914276, 0.29853831174774775, 1.8589243918270912e-09], "xyz": [1.2801917530852656, 0.6698370148927125, 9.294621993691454e-09], "properties": {}, "label": "C"}]}, "frozen_indices": [], "periodicity": 2}], "periodicity": 2, "lattice_vectors": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[4.664630258336, 0.0], [-2.3323151898031, 4.0396882679729]], [[4.735794873, 0.0], [-2.2965124742137, 4.1418096920012]], [[4.7973278174, 0.0], [-2.2459767487269, 4.2400203138874]]]}, "lattice_gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[-0.035493411537824, -0.020517905558388], [-1.0275111918258e-08, -0.041033289629208]], [[0.0011036245037506, -0.0057672589211998], [-0.0055379136962173, -0.0018371714999727]], [[-0.0099337175533757, 0.0082762761268458], [0.011980020016373, -0.0049917387496424]]]}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/gradient/ridft_egrad_statpt_h2o_ex_irrep_egrad.json b/turbomoleio/testfiles/integration/gradient/ridft_egrad_statpt_h2o_ex_irrep_egrad.json index e907a20..1399f4b 100644 --- a/turbomoleio/testfiles/integration/gradient/ridft_egrad_statpt_h2o_ex_irrep_egrad.json +++ b/turbomoleio/testfiles/integration/gradient/ridft_egrad_statpt_h2o_ex_irrep_egrad.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.2.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, 0.023859200081452], [-0.11070393517651, 0.0, -0.011921608506111], [0.11070393517651, 0.0, -0.011921608506111]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.9867015467]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.3839598313210911], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.4.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, 0.023859200081468], [-0.11070393517652, 0.0, -0.011921608506109], [0.11070393517652, 0.0, -0.011921608506109]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.9867015467]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.3839598313210911], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}, "label": "H"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/gradient/ridft_egrad_statpt_h2o_ex_irrep_statpt.json b/turbomoleio/testfiles/integration/gradient/ridft_egrad_statpt_h2o_ex_irrep_statpt.json index e907a20..1399f4b 100644 --- a/turbomoleio/testfiles/integration/gradient/ridft_egrad_statpt_h2o_ex_irrep_statpt.json +++ b/turbomoleio/testfiles/integration/gradient/ridft_egrad_statpt_h2o_ex_irrep_statpt.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.2.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, 0.023859200081452], [-0.11070393517651, 0.0, -0.011921608506111], [0.11070393517651, 0.0, -0.011921608506111]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.9867015467]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.3839598313210911], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.4.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, 0.023859200081468], [-0.11070393517652, 0.0, -0.011921608506109], [0.11070393517652, 0.0, -0.011921608506109]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.9867015467]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.3839598313210911], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}, "label": "H"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/gradient/ridft_egrad_statpt_nh3_ex_irrep_egrad.json b/turbomoleio/testfiles/integration/gradient/ridft_egrad_statpt_nh3_ex_irrep_egrad.json index 576f009..c5b3247 100644 --- a/turbomoleio/testfiles/integration/gradient/ridft_egrad_statpt_nh3_ex_irrep_egrad.json +++ b/turbomoleio/testfiles/integration/gradient/ridft_egrad_statpt_nh3_ex_irrep_egrad.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.2.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, -0.0086010583658489], [0.031815907648353, -0.055106768535867, 0.0028830827593025], [0.031815907648353, 0.055106768535867, 0.0028830827593025], [-0.063631815296706, 0.0, 0.0028830827593025]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.2457031908]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706062592546], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, 0.8047984043221393, -0.09624235354196987], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, -0.8047984043221393, -0.09624235354196987], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011507575375, 0.0, -0.09624235354196987], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.4.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, -0.0086010583658101], [0.03181590764834, -0.055106768535846, 0.0028830827592941], [0.03181590764834, 0.055106768535846, 0.0028830827592941], [-0.063631815296681, 0.0, 0.0028830827592941]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.2457031908]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706062592546], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, 0.8047984043221393, -0.09624235354196987], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, -0.8047984043221393, -0.09624235354196987], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011507575375, 0.0, -0.09624235354196987], "properties": {}, "label": "H"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/gradient/ridft_egrad_statpt_nh3_ex_irrep_statpt.json b/turbomoleio/testfiles/integration/gradient/ridft_egrad_statpt_nh3_ex_irrep_statpt.json index 576f009..c5b3247 100644 --- a/turbomoleio/testfiles/integration/gradient/ridft_egrad_statpt_nh3_ex_irrep_statpt.json +++ b/turbomoleio/testfiles/integration/gradient/ridft_egrad_statpt_nh3_ex_irrep_statpt.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.2.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, -0.0086010583658489], [0.031815907648353, -0.055106768535867, 0.0028830827593025], [0.031815907648353, 0.055106768535867, 0.0028830827593025], [-0.063631815296706, 0.0, 0.0028830827593025]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.2457031908]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706062592546], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, 0.8047984043221393, -0.09624235354196987], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, -0.8047984043221393, -0.09624235354196987], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011507575375, 0.0, -0.09624235354196987], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.4.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, -0.0086010583658101], [0.03181590764834, -0.055106768535846, 0.0028830827592941], [0.03181590764834, 0.055106768535846, 0.0028830827592941], [-0.063631815296681, 0.0, 0.0028830827592941]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.2457031908]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706062592546], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, 0.8047984043221393, -0.09624235354196987], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, -0.8047984043221393, -0.09624235354196987], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011507575375, 0.0, -0.09624235354196987], "properties": {}, "label": "H"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/gradient/ridft_rdgrad_relax_h2o_sym_rdgrad.json b/turbomoleio/testfiles/integration/gradient/ridft_rdgrad_relax_h2o_sym_rdgrad.json index ab1205f..01485ff 100644 --- a/turbomoleio/testfiles/integration/gradient/ridft_rdgrad_relax_h2o_sym_rdgrad.json +++ b/turbomoleio/testfiles/integration/gradient/ridft_rdgrad_relax_h2o_sym_rdgrad.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.2.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, 0.041475591361316], [-0.027023322381161, 0.0, -0.020721182188041], [0.027023322381161, 0.0, -0.020721182188041]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3430061823]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.3839598313210911], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.4.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, 0.04147559136133], [-0.027023322381168, 0.0, -0.020721182188043], [0.027023322381168, 0.0, -0.020721182188043]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3430061823]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.3839598313210911], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}, "label": "H"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/gradient/ridft_rdgrad_relax_h2o_sym_relax.json b/turbomoleio/testfiles/integration/gradient/ridft_rdgrad_relax_h2o_sym_relax.json index ab1205f..01485ff 100644 --- a/turbomoleio/testfiles/integration/gradient/ridft_rdgrad_relax_h2o_sym_relax.json +++ b/turbomoleio/testfiles/integration/gradient/ridft_rdgrad_relax_h2o_sym_relax.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.2.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, 0.041475591361316], [-0.027023322381161, 0.0, -0.020721182188041], [0.027023322381161, 0.0, -0.020721182188041]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3430061823]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.3839598313210911], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.4.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, 0.04147559136133], [-0.027023322381168, 0.0, -0.020721182188043], [0.027023322381168, 0.0, -0.020721182188043]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.3430061823]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.3839598313210911], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151281524303, 0.0, 0.1919799156605482], "properties": {}, "label": "H"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/gradient/ridft_rdgrad_relax_nh3_sym_rdgrad.json b/turbomoleio/testfiles/integration/gradient/ridft_rdgrad_relax_nh3_sym_rdgrad.json index e817d66..9d6379b 100644 --- a/turbomoleio/testfiles/integration/gradient/ridft_rdgrad_relax_nh3_sym_rdgrad.json +++ b/turbomoleio/testfiles/integration/gradient/ridft_rdgrad_relax_nh3_sym_rdgrad.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.2.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, -0.022294118755118], [0.010236419432398, -0.017729998544498, 0.007447573609118], [0.010236419432398, 0.017729998544498, 0.007447573609118], [-0.020472838864795, 0.0, 0.007447573609118]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4945898977]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706062592546], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, 0.8047984043221393, -0.09624235354196987], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, -0.8047984043221393, -0.09624235354196987], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011507575375, 0.0, -0.09624235354196987], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.4.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, -0.022294118755099], [0.010236419432401, -0.017729998544504, 0.0074475736091128], [0.010236419432401, 0.017729998544504, 0.0074475736091128], [-0.020472838864802, 0.0, 0.0074475736091128]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4945898977]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706062592546], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, 0.8047984043221393, -0.09624235354196987], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, -0.8047984043221393, -0.09624235354196987], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011507575375, 0.0, -0.09624235354196987], "properties": {}, "label": "H"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/gradient/ridft_rdgrad_relax_nh3_sym_relax.json b/turbomoleio/testfiles/integration/gradient/ridft_rdgrad_relax_nh3_sym_relax.json index e817d66..9d6379b 100644 --- a/turbomoleio/testfiles/integration/gradient/ridft_rdgrad_relax_nh3_sym_relax.json +++ b/turbomoleio/testfiles/integration/gradient/ridft_rdgrad_relax_nh3_sym_relax.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.2.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, -0.022294118755118], [0.010236419432398, -0.017729998544498, 0.007447573609118], [0.010236419432398, 0.017729998544498, 0.007447573609118], [-0.020472838864795, 0.0, 0.007447573609118]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4945898977]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706062592546], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, 0.8047984043221393, -0.09624235354196987], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, -0.8047984043221393, -0.09624235354196987], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011507575375, 0.0, -0.09624235354196987], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.4.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, 0.0, -0.022294118755099], [0.010236419432401, -0.017729998544504, 0.0074475736091128], [0.010236419432401, 0.017729998544504, 0.0074475736091128], [-0.020472838864802, 0.0, 0.0074475736091128]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.4945898977]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706062592546], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, 0.8047984043221393, -0.09624235354196987], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, -0.8047984043221393, -0.09624235354196987], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011507575375, 0.0, -0.09624235354196987], "properties": {}, "label": "H"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/gradient/ridft_rimp2_h2o_f12*_rimp2.json b/turbomoleio/testfiles/integration/gradient/ridft_rimp2_h2o_f12*_rimp2.json index 533db95..bbf7048 100644 --- a/turbomoleio/testfiles/integration/gradient/ridft_rimp2_h2o_f12*_rimp2.json +++ b/turbomoleio/testfiles/integration/gradient/ridft_rimp2_h2o_f12*_rimp2.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.2.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, -7.1972095495708e-14, 0.0275352503523], [-0.021030906979908, 3.6774478708267e-14, -0.013767625176151], [0.02103090697991, 3.519761678744e-14, -0.013767625176142]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.1252418683]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840749773119], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151281524303, 0.0, 0.5114913394839082], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151281524303, 0.0, 0.5114913394839082], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.4.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, -1.5629469297582e-14, 0.027535250352283], [-0.021030906979906, 0.0, -0.013767625176139], [0.021030906979909, 0.0, -0.01376762517613]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.1252418683]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840749773119], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151281524303, 0.0, 0.5114913394839082], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151281524303, 0.0, 0.5114913394839082], "properties": {}, "label": "H"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/gradient/ridft_rimp2_h2o_std_rimp2.json b/turbomoleio/testfiles/integration/gradient/ridft_rimp2_h2o_std_rimp2.json index 533db95..bbf7048 100644 --- a/turbomoleio/testfiles/integration/gradient/ridft_rimp2_h2o_std_rimp2.json +++ b/turbomoleio/testfiles/integration/gradient/ridft_rimp2_h2o_std_rimp2.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.2.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, -7.1972095495708e-14, 0.0275352503523], [-0.021030906979908, 3.6774478708267e-14, -0.013767625176151], [0.02103090697991, 3.519761678744e-14, -0.013767625176142]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.1252418683]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840749773119], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151281524303, 0.0, 0.5114913394839082], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151281524303, 0.0, 0.5114913394839082], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.4.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[0.0, -1.5629469297582e-14, 0.027535250352283], [-0.021030906979906, 0.0, -0.013767625176139], [0.021030906979909, 0.0, -0.01376762517613]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-76.1252418683]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840749773119], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151281524303, 0.0, 0.5114913394839082], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151281524303, 0.0, 0.5114913394839082], "properties": {}, "label": "H"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/gradient/ridft_rimp2_nh3_adc2_rimp2.json b/turbomoleio/testfiles/integration/gradient/ridft_rimp2_nh3_adc2_rimp2.json index f96eaf8..ca3d044 100644 --- a/turbomoleio/testfiles/integration/gradient/ridft_rimp2_nh3_adc2_rimp2.json +++ b/turbomoleio/testfiles/integration/gradient/ridft_rimp2_nh3_adc2_rimp2.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.2.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[1.9553114118727e-14, 1.3253002859272e-14, -0.010621015876451], [-0.013820634944796, 0.0, 0.0035403386254873], [0.0069103174723932, -0.01196902095863, 0.003540338625487], [0.0069103174723866, 0.011969020958622, 0.003540338625486]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.2942189293]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.0683541494518684], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011507575375, 0.0, -0.31661526471603224], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, 0.8047984043221393, -0.31661526471603224], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, -0.8047984043221393, -0.31661526471603224], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.4.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[2.5339334856596e-14, 0.0, -0.010621015876418], [-0.013820634944808, -1.0310400783502e-14, 0.0035403386254853], [0.0069103174723899, -0.011969020958632, 0.0035403386254785], [0.0069103174723877, 0.011969020958624, 0.0035403386254795]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.2942189293]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.0683541494518684], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011507575375, 0.0, -0.31661526471603224], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, 0.8047984043221393, -0.31661526471603224], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, -0.8047984043221393, -0.31661526471603224], "properties": {}, "label": "H"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/gradient/ridft_rimp2_nh3_f12*_rimp2.json b/turbomoleio/testfiles/integration/gradient/ridft_rimp2_nh3_f12*_rimp2.json index f96eaf8..ca3d044 100644 --- a/turbomoleio/testfiles/integration/gradient/ridft_rimp2_nh3_f12*_rimp2.json +++ b/turbomoleio/testfiles/integration/gradient/ridft_rimp2_nh3_f12*_rimp2.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.2.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[1.9553114118727e-14, 1.3253002859272e-14, -0.010621015876451], [-0.013820634944796, 0.0, 0.0035403386254873], [0.0069103174723932, -0.01196902095863, 0.003540338625487], [0.0069103174723866, 0.011969020958622, 0.003540338625486]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.2942189293]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.0683541494518684], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011507575375, 0.0, -0.31661526471603224], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, 0.8047984043221393, -0.31661526471603224], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, -0.8047984043221393, -0.31661526471603224], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.4.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[2.5339334856596e-14, 0.0, -0.010621015876418], [-0.013820634944808, -1.0310400783502e-14, 0.0035403386254853], [0.0069103174723899, -0.011969020958632, 0.0035403386254785], [0.0069103174723877, 0.011969020958624, 0.0035403386254795]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.2942189293]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.0683541494518684], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011507575375, 0.0, -0.31661526471603224], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, 0.8047984043221393, -0.31661526471603224], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, -0.8047984043221393, -0.31661526471603224], "properties": {}, "label": "H"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/gradient/ridft_rimp2_nh3_std_rimp2.json b/turbomoleio/testfiles/integration/gradient/ridft_rimp2_nh3_std_rimp2.json index f96eaf8..ca3d044 100644 --- a/turbomoleio/testfiles/integration/gradient/ridft_rimp2_nh3_std_rimp2.json +++ b/turbomoleio/testfiles/integration/gradient/ridft_rimp2_nh3_std_rimp2.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.2.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[1.9553114118727e-14, 1.3253002859272e-14, -0.010621015876451], [-0.013820634944796, 0.0, 0.0035403386254873], [0.0069103174723932, -0.01196902095863, 0.003540338625487], [0.0069103174723866, 0.011969020958622, 0.003540338625486]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.2942189293]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.0683541494518684], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011507575375, 0.0, -0.31661526471603224], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, 0.8047984043221393, -0.31661526471603224], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, -0.8047984043221393, -0.31661526471603224], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.4.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[2.5339334856596e-14, 0.0, -0.010621015876418], [-0.013820634944808, -1.0310400783502e-14, 0.0035403386254853], [0.0069103174723899, -0.011969020958632, 0.0035403386254785], [0.0069103174723877, 0.011969020958624, 0.0035403386254795]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-56.2942189293]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.0683541494518684], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011507575375, 0.0, -0.31661526471603224], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, 0.8047984043221393, -0.31661526471603224], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4646505753787714, -0.8047984043221393, -0.31661526471603224], "properties": {}, "label": "H"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/gradient/ridft_riper_graphene_std_riper.json b/turbomoleio/testfiles/integration/gradient/ridft_riper_graphene_std_riper.json index 0f7cadb..0a35d90 100644 --- a/turbomoleio/testfiles/integration/gradient/ridft_riper_graphene_std_riper.json +++ b/turbomoleio/testfiles/integration/gradient/ridft_riper_graphene_std_riper.json @@ -1 +1 @@ -{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.2.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[1.9225929640751e-07, -2.6137843239759e-06, 4.9048683096732e-09], [-1.9225929640751e-07, 2.6137843239759e-06, -4.9048683096732e-09]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.9496103721]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.1391120900127892e-08, 1.425140647042317, 0.0], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.2342080043044372, 0.7125703235211585, 0.0], "properties": {}}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file +{"@module": "turbomoleio.core.control", "@class": "Gradient", "@version": "1.4.0", "gradients": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[[1.9225938796552e-07, -2.6137846900198e-06, 4.9048680085474e-09], [-1.9225938796552e-07, 2.6137846900198e-06, -4.9048680085474e-09]]]}, "energies": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [-75.9496103721]}, "molecules": [{"@module": "turbomoleio.core.molecule", "@class": "MoleculeSystem", "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.1391120900127892e-08, 1.425140647042317, 0.0], "properties": {}, "label": "C"}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.2342080043044372, 0.7125703235211585, 0.0], "properties": {}, "label": "C"}]}, "int_def": [], "frozen_indices": [], "user_defined_bonds": []}], "periodicity": 0, "lattice_vectors": null, "lattice_gradients": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_aoforce_h2o_sym_aoforce.json b/turbomoleio/testfiles/integration/logs_json/dscf_aoforce_h2o_sym_aoforce.json index b2b6bcc..1cc68b2 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_aoforce_h2o_sym_aoforce.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_aoforce_h2o_sym_aoforce.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "AoforceOutput", "@version": "1.2.0", "numerical_integration": {"@module": "turbomoleio.output.data", "@class": "AoforceNumericalIntegrationData", "@version": "1.2.0", "core_memory_dft": 500, "memory_per_atom": 4, "atoms_per_loop": 3, "construction_timings": [[" first deriv. of -> Dip. deriv.", 0.0, 0.0], [" first deriv. of \n -> RHS\n second deriv. of -> Hessian\n -> Hessian\n nucl. rep. -> Hessian", 0.0, 0.0], [" second deriv. of 2e energy -> Hessian\n treating Coulomb (and exchange) contribution", 0.0, 0.0], [" second deriv. of 2e energy -> Hessian\n treating exchange-correlation contribution", 0.03, 0.03], ["", 0.0, 0.0], [" *S(i,j)xi -> Dip. deriv.", 0.0, 0.0], [" epsilon(i)*S(i,j)xi*S(i,j)chi -> Hessian", 0.0, 0.0], [" G(a,i)[S(k,l)xi] -> RHS\n G(i,j)[S(k,l)xi]*S(i,j)chi -> Hessian", 0.0, 0.0], [" G(mu,nu)[D(kap,lam)]xi", 0.01, 0.01], [" F(a,i)xi -> RHS\n F(i,j)xi*S(i,j)chi -> Hessian", 0.0, 0.0], [" epsilon(i)*S(a,i)xi -> RHS", 0.0, 0.0], [" *U(a,i)xi -> Dip. deriv.", 0.0, 0.0], [" RHS(a,i)xi*U(a,i)chi -> Hessian", 0.0, 0.0]]}, "rotational": {"@module": "turbomoleio.output.data", "@class": "AoforceRotationalData", "@version": "1.2.0", "b": [28.3859581012, 9.7579343128, 14.8694417457], "intensities": [0.0, 0.0, 0.6948629257], "m": [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], "dipole_moment": [-0.0, 0.0, 0.8335843843]}, "vibrational": {"@module": "turbomoleio.output.data", "@class": "AoforceVibrationalData", "@version": "1.2.0", "frequencies": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1485.03, 3998.76, 4124.28], "symmetries": [null, null, null, null, null, null, "a1", "a1", "b1"], "ir": [null, null, null, null, null, null, true, true, true], "dDIP_dQ": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0063, 0.0008, 0.0038], "intensities": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 71.57, 1.19, 25.75], "intensities_perc": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 100.0, 1.66, 35.98], "raman": [null, null, null, null, null, null, true, true, true], "eigenvectors": [[[0.42067, 0.0, 0.06389], [0.3716, 0.0, 0.12778], [0.3716, -0.72557, 0.0]], [[0.0, 1.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], [[0.05105, 0.0, 0.26404], [-0.15174, 0.0, 0.52809], [-0.15174, 0.77637, 0.0]], [[0.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 0.0]], [[-0.04941, 0.0, 0.09804], [0.39216, 0.0, -0.47691], [0.39216, -0.0, 0.673]], [[0.10096, 0.0, -0.13692], [0.20611, 0.0, -0.27384], [0.20611, 0.90062, 0.0]], [[0.0, 0.0, 0.07053], [0.42919, 0.0, -0.55974], [-0.42919, -0.0, -0.55974]], [[-0.0, 0.0, 0.05008], [-0.58373, 0.0, -0.3975], [0.58373, 0.0, -0.3975]], [[0.07049, 0.0, 0.0], [-0.55941, 0.0, -0.42963], [-0.55941, 0.0, 0.42963]]], "reduced_masses": [3.722, 15.999, 2.092, 1.008, 1.189, 1.442, 1.083, 1.046, 1.082], "energies": {"zpve": 0.0218888, "scf": -76.3427622, "total": -76.3208734}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:34.696000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:34.800000"}, "cpu_time": 0.11, "wall_time": 0.11}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "force"}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "AoforceOutput", "@version": "1.4.0", "numerical_integration": {"@module": "turbomoleio.output.data", "@class": "AoforceNumericalIntegrationData", "@version": "1.4.0", "core_memory_dft": 500, "memory_per_atom": 4, "atoms_per_loop": 3, "construction_timings": [[" first deriv. of -> Dip. deriv.", 0.0, 0.0], [" first deriv. of \n -> RHS\n second deriv. of -> Hessian\n -> Hessian\n nucl. rep. -> Hessian", 0.0, 0.0], [" second deriv. of 2e energy -> Hessian\n treating Coulomb (and exchange) contribution", 0.01, 0.01], [" second deriv. of 2e energy -> Hessian\n treating exchange-correlation contribution", 0.04, 0.04], ["", 0.0, 0.0], [" *S(i,j)xi -> Dip. deriv.", 0.0, 0.0], [" epsilon(i)*S(i,j)xi*S(i,j)chi -> Hessian", 0.0, 0.0], [" G(a,i)[S(k,l)xi] -> RHS\n G(i,j)[S(k,l)xi]*S(i,j)chi -> Hessian", 0.01, 0.01], [" G(mu,nu)[D(kap,lam)]xi", 0.02, 0.02], [" F(a,i)xi -> RHS\n F(i,j)xi*S(i,j)chi -> Hessian", 0.0, 0.0], [" epsilon(i)*S(a,i)xi -> RHS", 0.0, 0.0], [" *U(a,i)xi -> Dip. deriv.", 0.0, 0.0], [" RHS(a,i)xi*U(a,i)chi -> Hessian", 0.0, 0.0]]}, "rotational": {"@module": "turbomoleio.output.data", "@class": "AoforceRotationalData", "@version": "1.4.0", "b": [28.3859581012, 9.7579343128, 14.8694417457], "intensities": [0.0, 0.0, 0.6948629257], "m": [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], "dipole_moment": [-0.0, 0.0, 0.8335843843]}, "vibrational": {"@module": "turbomoleio.output.data", "@class": "AoforceVibrationalData", "@version": "1.4.0", "frequencies": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1485.03, 3998.76, 4124.28], "symmetries": [null, null, null, null, null, null, "a1", "a1", "b1"], "ir": [null, null, null, null, null, null, true, true, true], "dDIP_dQ": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0063, 0.0008, 0.0038], "intensities": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 71.57, 1.19, 25.75], "intensities_perc": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 100.0, 1.66, 35.98], "raman": [null, null, null, null, null, null, true, true, true], "eigenvectors": [[[-0.04941, 0.0, 0.09804], [0.39216, 0.0, -0.47691], [0.39216, 0.0, 0.673]], [[0.10096, 0.0, -0.13692], [0.20611, 0.0, -0.27384], [0.20611, 0.90062, 0.0]], [[0.05105, 0.0, 0.26404], [-0.15174, 0.0, 0.52809], [-0.15174, 0.77637, 0.0]], [[0.0, 1.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], [[0.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 0.0]], [[0.42067, 0.0, 0.06389], [0.3716, 0.0, 0.12778], [0.3716, -0.72557, 0.0]], [[0.0, 0.0, 0.07053], [0.42919, 0.0, -0.55974], [-0.42919, 0.0, -0.55974]], [[-0.0, 0.0, 0.05008], [-0.58373, 0.0, -0.3975], [0.58373, -0.0, -0.3975]], [[0.07049, 0.0, 0.0], [-0.55941, 0.0, -0.42963], [-0.55941, -0.0, 0.42963]]], "reduced_masses": [1.189, 1.442, 2.092, 15.999, 1.008, 3.722, 1.083, 1.046, 1.082], "energies": {"zpve": 0.0218888, "scf": -76.3427622, "total": -76.3208734}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:26.769000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:26.941000"}, "cpu_time": 0.19, "wall_time": 0.19}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "force"}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_aoforce_h2o_sym_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_aoforce_h2o_sym_dscf.json index b635856..87ece2d 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_aoforce_h2o_sym_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_aoforce_h2o_sym_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-76.14380866691, -76.317603169266, -76.337404295078, -76.342251381087, -76.342476694949, -76.342484142411, -76.342484303361, -76.342762152503], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -76.3427621525, "kinetic_energy": 75.98646113665, "potential_energy": -152.32922328915, "virial_theorem": 1.99533287759, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, 0.0, 0.833584], "dipole_norm": 0.8336, "quadrupole_tensor": [[-3.238827, 0.0, -0.0], [0.0, -5.264554, 0.0], [-0.0, 0.0, -5.340067]], "quadrupole_trace": -13.843449, "quadrupole_anisotropy": 2.064519}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.60378908], "center_of_charge": [0.0, 0.0, -0.50790525], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.38395982917561094], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:34.568000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:34.595000"}, "cpu_time": 0.03, "wall_time": 0.03}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c2v", "n_reps": 4, "reps": ["a1", "a2", "b1", "b2"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-76.14380866691, -76.317603169266, -76.337404295079, -76.342251381087, -76.342476694949, -76.342484142411, -76.342484303361, -76.342762152503], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -76.3427621525, "kinetic_energy": 75.98646113665, "potential_energy": -152.32922328915, "virial_theorem": 1.99533287759, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, 0.0, 0.833584], "dipole_norm": 0.8336, "quadrupole_tensor": [[-3.238827, 0.0, -0.0], [0.0, -5.264554, 0.0], [-0.0, 0.0, -5.340067]], "quadrupole_trace": -13.843449, "quadrupole_anisotropy": 2.064519}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.60378908], "center_of_charge": [0.0, 0.0, -0.50790525], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.38395982917561094], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:26.518000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:26.560000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c2v", "n_reps": 4, "reps": ["a1", "a2", "b1", "b2"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_aoforce_nh3_sym_aoforce.json b/turbomoleio/testfiles/integration/logs_json/dscf_aoforce_nh3_sym_aoforce.json index 42eb0dd..a4d9323 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_aoforce_nh3_sym_aoforce.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_aoforce_nh3_sym_aoforce.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "AoforceOutput", "@version": "1.2.0", "numerical_integration": {"@module": "turbomoleio.output.data", "@class": "AoforceNumericalIntegrationData", "@version": "1.2.0", "core_memory_dft": 500, "memory_per_atom": 5, "atoms_per_loop": 4, "construction_timings": [[" first deriv. of -> Dip. deriv.", 0.0, 0.0], [" first deriv. of \n -> RHS\n second deriv. of -> Hessian\n -> Hessian\n nucl. rep. -> Hessian", 0.0, 0.0], [" second deriv. of 2e energy -> Hessian\n treating Coulomb (and exchange) contribution", 0.0, 0.0], [" second deriv. of 2e energy -> Hessian\n treating exchange-correlation contribution", 0.04, 0.04], ["", 0.0, 0.0], [" *S(i,j)xi -> Dip. deriv.", 0.0, 0.0], [" epsilon(i)*S(i,j)xi*S(i,j)chi -> Hessian", 0.0, 0.0], [" G(a,i)[S(k,l)xi] -> RHS\n G(i,j)[S(k,l)xi]*S(i,j)chi -> Hessian", 0.01, 0.01], [" G(mu,nu)[D(kap,lam)]xi", 0.01, 0.01], [" F(a,i)xi -> RHS\n F(i,j)xi*S(i,j)chi -> Hessian", 0.0, 0.0], [" epsilon(i)*S(a,i)xi -> RHS", 0.0, 0.0], [" *U(a,i)xi -> Dip. deriv.", 0.0, 0.0], [" RHS(a,i)xi*U(a,i)chi -> Hessian", 0.0, 0.0]]}, "rotational": {"@module": "turbomoleio.output.data", "@class": "AoforceRotationalData", "@version": "1.2.0", "b": [10.0684567645, 10.0684567645, 6.4552740504], "intensities": [0.0, 0.0, 0.542230403], "m": [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], "dipole_moment": [-0.0, 0.0, -0.736362956]}, "vibrational": {"@module": "turbomoleio.output.data", "@class": "AoforceVibrationalData", "@version": "1.2.0", "frequencies": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 868.26, 1580.93, 1580.93, 3588.59, 3737.58, 3737.58], "symmetries": [null, null, null, null, null, null, "a1", "e", "e", "a1", "e", "e"], "ir": [null, null, null, null, null, null, true, true, true, true, true, true], "dDIP_dQ": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0099, 0.003, 0.003, 0.0005, 0.0004, 0.0004], "intensities": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 175.65, 16.12, 16.12, 0.39, 0.31, 0.31], "intensities_perc": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 100.0, 9.18, 9.18, 0.22, 0.18, 0.18], "raman": [null, null, null, null, null, null, true, true, true, true, true, true], "eigenvectors": [[[-0.05329, -0.0, 0.08247], [0.24682, 0.0, -0.27975], [0.24682, -0.0, -0.27975], [0.24682, -0.0, 0.8069]], [[-0.00634, 0.42479, -0.04161], [-0.05395, 0.0966, -0.67025], [0.07573, 0.0966, 0.54542], [0.01089, 0.2089, 0.0]], [[0.06284, 0.05922, 0.38373], [-0.24983, 0.02228, 0.68391], [0.05759, 0.02228, 0.46728], [-0.09612, 0.28852, 0.0]], [[0.32089, -0.05891, 0.01426], [0.42041, -0.19797, -0.39656], [0.20955, -0.19797, 0.43934], [0.31498, -0.38057, 0.0]], [[0.09613, 0.08009, -0.01819], [0.39521, 0.45325, 0.40094], [-0.18789, 0.45325, -0.4555], [0.10366, -0.05172, 0.0]], [[-0.09076, -0.01448, 0.0598], [0.32196, 0.12298, -0.15098], [-0.55302, 0.12298, 0.33039], [-0.11553, -0.63478, 0.0]], [[0.0, 0.0, -0.11457], [-0.10875, 0.18837, 0.53071], [-0.10875, -0.18837, 0.53071], [0.21751, 0.0, 0.53071]], [[-0.0, -0.06582, 0.0], [0.39404, 0.07739, -0.21876], [-0.39404, 0.07739, 0.21876], [0.0, 0.75989, 0.0]], [[-0.06582, 0.0, -0.0], [0.53239, 0.39404, 0.1263], [0.53239, -0.39404, 0.1263], [-0.15011, -0.0, -0.25261]], [[0.0, -0.0, 0.03978], [-0.27334, 0.47343, -0.18427], [-0.27334, -0.47343, -0.18427], [0.54667, 0.0, -0.18427]], [[0.0, -0.07963, -0.0], [-0.33371, 0.56151, -0.26465], [0.33371, 0.56151, 0.26465], [-0.0, -0.0165, 0.0]], [[-0.07963, 0.0, 0.0], [0.17617, -0.33371, 0.15279], [0.17617, 0.33371, 0.15279], [0.75418, 0.0, -0.30559]]], "reduced_masses": [1.133, 3.377, 3.019, 2.394, 1.216, 1.164, 1.179, 1.064, 1.064, 1.029, 1.09, 1.09], "energies": {"zpve": 0.0343863, "scf": -56.4944045, "total": -56.4600182}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:35.170000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:35.294000"}, "cpu_time": 0.13, "wall_time": 0.13}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "force"}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "AoforceOutput", "@version": "1.4.0", "numerical_integration": {"@module": "turbomoleio.output.data", "@class": "AoforceNumericalIntegrationData", "@version": "1.4.0", "core_memory_dft": 500, "memory_per_atom": 5, "atoms_per_loop": 4, "construction_timings": [[" first deriv. of -> Dip. deriv.", 0.0, 0.0], [" first deriv. of \n -> RHS\n second deriv. of -> Hessian\n -> Hessian\n nucl. rep. -> Hessian", 0.0, 0.0], [" second deriv. of 2e energy -> Hessian\n treating Coulomb (and exchange) contribution", 0.01, 0.01], [" second deriv. of 2e energy -> Hessian\n treating exchange-correlation contribution", 0.05, 0.05], ["", 0.0, 0.0], [" *S(i,j)xi -> Dip. deriv.", 0.0, 0.0], [" epsilon(i)*S(i,j)xi*S(i,j)chi -> Hessian", 0.0, 0.0], [" G(a,i)[S(k,l)xi] -> RHS\n G(i,j)[S(k,l)xi]*S(i,j)chi -> Hessian", 0.01, 0.01], [" G(mu,nu)[D(kap,lam)]xi", 0.02, 0.02], [" F(a,i)xi -> RHS\n F(i,j)xi*S(i,j)chi -> Hessian", 0.0, 0.0], [" epsilon(i)*S(a,i)xi -> RHS", 0.0, 0.0], [" *U(a,i)xi -> Dip. deriv.", 0.0, 0.0], [" RHS(a,i)xi*U(a,i)chi -> Hessian", 0.0, 0.0]]}, "rotational": {"@module": "turbomoleio.output.data", "@class": "AoforceRotationalData", "@version": "1.4.0", "b": [10.0684567645, 10.0684567645, 6.4552740504], "intensities": [0.0, 0.0, 0.542230403], "m": [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], "dipole_moment": [-0.0, 0.0, -0.736362956]}, "vibrational": {"@module": "turbomoleio.output.data", "@class": "AoforceVibrationalData", "@version": "1.4.0", "frequencies": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 868.26, 1580.93, 1580.93, 3588.59, 3737.58, 3737.58], "symmetries": [null, null, null, null, null, null, "a1", "e", "e", "a1", "e", "e"], "ir": [null, null, null, null, null, null, true, true, true, true, true, true], "dDIP_dQ": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0099, 0.003, 0.003, 0.0005, 0.0004, 0.0004], "intensities": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 175.65, 16.12, 16.12, 0.39, 0.31, 0.31], "intensities_perc": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 100.0, 9.18, 9.18, 0.22, 0.18, 0.18], "raman": [null, null, null, null, null, null, true, true, true, true, true, true], "eigenvectors": [[[-0.00634, 0.42479, -0.04161], [-0.05395, 0.0966, -0.67025], [0.07573, 0.0966, 0.54542], [0.01089, 0.2089, 0.0]], [[0.32089, -0.05891, 0.01426], [0.42041, -0.19797, -0.39656], [0.20955, -0.19797, 0.43934], [0.31498, -0.38057, 0.0]], [[-0.09076, -0.01448, 0.0598], [0.32196, 0.12298, -0.15098], [-0.55302, 0.12298, 0.33039], [-0.11553, -0.63478, 0.0]], [[-0.05329, 0.0, 0.08247], [0.24682, 0.0, -0.27975], [0.24682, -0.0, -0.27975], [0.24682, 0.0, 0.8069]], [[0.06284, 0.05922, 0.38373], [-0.24983, 0.02228, 0.68391], [0.05759, 0.02228, 0.46728], [-0.09612, 0.28852, 0.0]], [[0.09613, 0.08009, -0.01819], [0.39521, 0.45325, 0.40094], [-0.18789, 0.45325, -0.4555], [0.10366, -0.05172, 0.0]], [[0.0, -0.0, -0.11457], [-0.10875, 0.18837, 0.53071], [-0.10875, -0.18837, 0.53071], [0.21751, -0.0, 0.53071]], [[-0.0, -0.06582, -0.0], [0.39404, 0.07739, -0.21876], [-0.39404, 0.07739, 0.21876], [0.0, 0.75989, 0.0]], [[-0.06582, -0.0, -0.0], [0.53239, 0.39404, 0.1263], [0.53239, -0.39404, 0.1263], [-0.15011, -0.0, -0.25261]], [[0.0, 0.0, 0.03978], [-0.27334, 0.47343, -0.18427], [-0.27334, -0.47343, -0.18427], [0.54667, 0.0, -0.18427]], [[0.0, -0.07963, 0.0], [-0.33371, 0.56151, -0.26465], [0.33371, 0.56151, 0.26465], [0.0, -0.0165, 0.0]], [[-0.07963, -0.0, 0.0], [0.17617, -0.33371, 0.15279], [0.17617, 0.33371, 0.15279], [0.75418, -0.0, -0.30559]]], "reduced_masses": [3.377, 2.394, 1.164, 1.133, 3.019, 1.216, 1.179, 1.064, 1.064, 1.029, 1.09, 1.09], "energies": {"zpve": 0.0343863, "scf": -56.4944045, "total": -56.4600182}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:27.455000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:27.649000"}, "cpu_time": 0.2, "wall_time": 0.2}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "force"}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_aoforce_nh3_sym_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_aoforce_nh3_sym_dscf.json index c30da17..acd6672 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_aoforce_nh3_sym_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_aoforce_nh3_sym_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-56.321601056514, -56.472819525478, -56.491696141354, -56.494380845537, -56.495001530423, -56.495016942941, -56.495017450803, -56.494404516578], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.49440451658, "kinetic_energy": 56.11677159769, "potential_energy": -112.61117611426, "virial_theorem": 1.99331556953, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, -0.736363], "dipole_norm": 0.7364, "quadrupole_tensor": [[-4.597321, -0.0, 0.0], [-0.0, -4.597321, 0.0], [0.0, 0.0, -6.949364]], "quadrupole_trace": -16.144005, "quadrupole_anisotropy": 2.352042}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.41644445], "center_of_charge": [-0.0, 0.0, 0.32736904], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706096924505], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.09624235365641504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.09624235365641504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.09624235365641504], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:35.057000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:35.084000"}, "cpu_time": 0.03, "wall_time": 0.03}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-56.321601056514, -56.472819525478, -56.491696141354, -56.494380845537, -56.495001530423, -56.495016942941, -56.495017450803, -56.494404516578], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.49440451658, "kinetic_energy": 56.11677159769, "potential_energy": -112.61117611426, "virial_theorem": 1.99331556953, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, -0.736363], "dipole_norm": 0.7364, "quadrupole_tensor": [[-4.597321, -0.0, 0.0], [-0.0, -4.597321, -0.0], [0.0, -0.0, -6.949364]], "quadrupole_trace": -16.144005, "quadrupole_anisotropy": 2.352042}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.41644445], "center_of_charge": [-0.0, 0.0, 0.32736904], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706096924505], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.09624235365641504], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.09624235365641504], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.09624235365641504], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:27.226000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:27.268000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_escf_h2o_charged_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_escf_h2o_charged_dscf.json index 64a8a88..a5b705f 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_escf_h2o_charged_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_escf_h2o_charged_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-75.709149222345, -75.816081492466, -75.857212061739, -75.874157090013, -75.879194045961, -75.880260802113, -75.880414311673, -75.880428556505, -75.880429245802, -75.880429377768, -75.880429379927, -75.880560678498], "first_index": 1, "n_steps": 12, "dampings": [1.0, 0.95, 0.8, 0.65, 0.5, 0.35, 0.2, 0.1, 0.15, 0.2, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": false, "virtual_orbital_shift_limit": null, "orbital_characterization": "expanded", "restart_file": "alpha", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -75.8805606785, "kinetic_energy": 75.74901452528, "potential_energy": -151.62957520378, "virial_theorem": 1.9982664051, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": 1.0, "unrestricted_electrons": 1.0, "dipole_vector": [-0.0, 0.0, 0.373477], "dipole_norm": 0.3735, "quadrupole_tensor": [[-1.774496, 0.0, 0.0], [0.0, -3.492595, 0.0], [0.0, 0.0, -3.925042]], "quadrupole_trace": -9.192132, "quadrupole_anisotropy": 1.970244}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.60378908], "center_of_charge": [0.0, 0.0, -0.50790525], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.38395982917561094], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:53.800000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:53.843000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": true, "s2": {"s2": 0.75205577}}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c2v", "n_reps": 4, "reps": ["a1", "a2", "b1", "b2"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-75.709149222345, -75.816081492466, -75.857212061738, -75.874157090013, -75.879194045961, -75.880260802113, -75.880414311673, -75.880428556505, -75.880429245802, -75.880429377768, -75.880429379927, -75.880560678498], "first_index": 1, "n_steps": 12, "dampings": [1.0, 0.95, 0.8, 0.65, 0.5, 0.35, 0.2, 0.1, 0.15, 0.2, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": false, "virtual_orbital_shift_limit": null, "orbital_characterization": "expanded", "restart_file": "alpha", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -75.8805606785, "kinetic_energy": 75.74901452528, "potential_energy": -151.62957520378, "virial_theorem": 1.9982664051, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": 1.0, "unrestricted_electrons": 1.0, "dipole_vector": [0.0, 0.0, 0.373477], "dipole_norm": 0.3735, "quadrupole_tensor": [[-1.774496, 0.0, -0.0], [0.0, -3.492595, 0.0], [-0.0, 0.0, -3.925042]], "quadrupole_trace": -9.192132, "quadrupole_anisotropy": 1.970244}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.60378908], "center_of_charge": [0.0, 0.0, -0.50790525], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.38395982917561094], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:51.891000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:51.955000"}, "cpu_time": 0.07, "wall_time": 0.07}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": true, "s2": {"s2": 0.75205577}}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c2v", "n_reps": 4, "reps": ["a1", "a2", "b1", "b2"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_escf_h2o_charged_escf.json b/turbomoleio/testfiles/integration/logs_json/dscf_escf_h2o_charged_escf.json index 72ba82a..48d209f 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_escf_h2o_charged_escf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_escf_h2o_charged_escf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "EscfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "escf": {"@module": "turbomoleio.output.data", "@class": "EscfData", "@version": "1.2.0", "calc_type": "RPA UHF-EXCITATION", "iterations": {"@module": "turbomoleio.output.data", "@class": "EscfIterationData", "@version": "1.2.0", "steps": [[["a1", 0, 0.343996879701563], ["a2", 10, 7.26111027416365e-14], ["b1", 0, 0.4685376935072465], ["b2", 0, 0.3100738757099686]], [["a1", 0, 0.02877925706790683], ["a2", 10, 7.26111027416365e-14], ["b1", 0, 0.007488410793882616], ["b2", 10, 1.796054910289691e-14]], [["a1", 1, 0.0008397757223988244], ["a2", 10, 7.26111027416365e-14], ["b1", 10, 8.205064796690645e-14], ["b2", 10, 1.796054910289691e-14]], [["a1", 10, 3.752093118922609e-06], ["a2", 10, 7.26111027416365e-14], ["b1", 10, 8.205064796690645e-14], ["b2", 10, 1.796054910289691e-14]]], "converged": true}, "residuum_convergence_criterium": 1e-05, "n_occupied_orbitals": 5, "orbital_characterization": "scfconv=7", "max_davidson_iter": 35, "machine_precision": 2.22e-16, "max_core_mem": 500.0, "max_cao_basis_vectors": 77649, "max_treated_vectors": 69, "irrep_data": {"a1": {"tensor_space_dim": 46, "n_roots": 10}, "a2": {"tensor_space_dim": 15, "n_roots": 10}, "b1": {"tensor_space_dim": 37, "n_roots": 10}, "b2": {"tensor_space_dim": 23, "n_roots": 10}}, "gs_tot_en": -75.8805606785, "excitations": {"a1": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.39735844932497, "osc_stre": 0.003777204910621358, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -7.82, "spin": "beta"}, "coeff": 71.2}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -8.14, "spin": "alpha"}, "coeff": 28.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.108285], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.04188, "anisotropy": 0.128666, "moment": [[0.094057, 0.0, 0.0], [0.0, 0.000494, 0.0], [0.0, 0.0, -0.052671]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.35729779431017, "osc_stre": 0.07237249858881288, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -8.14, "spin": "alpha"}, "coeff": 70.8}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -7.82, "spin": "beta"}, "coeff": 28.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.455483], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.09923400000000002, "anisotropy": 0.512679, "moment": [[0.341169, 0.0, 0.0], [0.0, 0.007186, 0.0], [0.0, 0.0, -0.24912]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.19604517551903, "osc_stre": 0.001280215597343162, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -5.89, "spin": "beta"}, "coeff": 54.8}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -6.04, "spin": "alpha"}, "coeff": 43.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.052966], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.099366, "anisotropy": 0.128652, "moment": [[-0.11889, 0.0, 0.0], [0.0, 0.009654, 0.0], [0.0, 0.0, 0.00987]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.08141803589234, "osc_stre": 0.1574913052127949, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -6.04, "spin": "alpha"}, "coeff": 52.7}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -5.89, "spin": "beta"}, "coeff": 40.9}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.543703], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.0915949999999999, "anisotropy": 1.397003, "moment": [[-1.280588, 0.0, 0.0], [0.0, -0.047815, 0.0], [0.0, 0.0, 0.236809]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.88905116686868, "osc_stre": 0.0002055533754179416, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 6.46, "spin": "beta"}, "coeff": 54.3}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 6.03, "spin": "alpha"}, "coeff": 34.8}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 4.46, "spin": "alpha"}, "coeff": 3.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.017634], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.014349, "anisotropy": 0.108241, "moment": [[-0.075976, 0.0, 0.0], [0.0, 0.041012, 0.0], [0.0, 0.0, 0.020615]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.83837683347447, "osc_stre": 0.001102552663801142, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 6.03, "spin": "alpha"}, "coeff": 48.9}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 6.46, "spin": "beta"}, "coeff": 40.0}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -37.84, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -7.82, "spin": "beta"}, "coeff": 4.7}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.039836], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.035783999999999996, "anisotropy": 0.452471, "moment": [[-0.305914, 0.0, 0.0], [0.0, 0.076563, 0.0], [0.0, 0.0, 0.193567]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.80101582195572, "osc_stre": 0.003262233116365615, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 4.49, "spin": "beta"}, "coeff": 41.2}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 4.46, "spin": "alpha"}, "coeff": 35.0}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 6.03, "spin": "alpha"}, "coeff": 11.0}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -37.84, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -7.82, "spin": "beta"}, "coeff": 6.5}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.067326], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.059043, "anisotropy": 0.199837, "moment": [[-0.113543, 0.0, 0.0], [0.0, 0.086415, 0.0], [0.0, 0.0, 0.086172]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.7891397520316, "osc_stre": 0.001503884929906254, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -37.84, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -7.82, "spin": "beta"}, "coeff": 65.9}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -39.39, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -8.14, "spin": "alpha"}, "coeff": 13.3}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 4.49, "spin": "beta"}, "coeff": 10.1}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 4.46, "spin": "alpha"}, "coeff": 4.3}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.045463], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.299034, "anisotropy": 0.373562, "moment": [[-0.326509, 0.0, 0.0], [0.0, 0.102771, 0.0], [0.0, 0.0, -0.075297]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.72193369422375, "osc_stre": 0.008584704743628798, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -39.39, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -8.14, "spin": "alpha"}, "coeff": 47.4}, {"occ_orb": {"index": 1, "irrep": "b2", "energy": -22.55, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 10.11, "spin": "alpha"}, "coeff": 35.5}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 12.68, "spin": "beta"}, "coeff": 10.5}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.105423], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.156504, "anisotropy": 0.776636, "moment": [[-0.413269, 0.0, 0.0], [0.0, 0.449722, 0.0], [0.0, 0.0, -0.192955]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.71007183393512, "osc_stre": 0.02849671748893007, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 12.68, "spin": "beta"}, "coeff": 26.2}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -39.39, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -8.14, "spin": "alpha"}, "coeff": 18.7}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 4.46, "spin": "alpha"}, "coeff": 18.6}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 4.49, "spin": "beta"}, "coeff": 14.1}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 12.1, "spin": "alpha"}, "coeff": 10.9}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -37.84, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -7.82, "spin": "beta"}, "coeff": 7.6}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.191099], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.195116, "anisotropy": 0.218036, "moment": [[-0.518488, 0.0, 0.0], [0.0, -0.409205, 0.0], [0.0, 0.0, -0.267422]]}}]}], "a2": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.62821572993104, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 1, "irrep": "b2", "energy": -18.49, "spin": "beta"}, "coeff": 99.8}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.003394], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.637919, "moment": [[0.0, 0.368303, 0.0], [0.368303, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.2784396148965, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -22.55, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -6.04, "spin": "alpha"}, "coeff": 99.8}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000525], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.240565, "moment": [[0.0, -0.13889, 0.0], [-0.13889, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.89336963731819, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -22.55, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 4.46, "spin": "alpha"}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.000672], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.532105, "moment": [[0.0, -0.307211, 0.0], [-0.307211, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.55638783980362, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 10.11, "spin": "alpha"}, "coeff": 93.9}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000324], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.587867, "moment": [[0.0, -0.339405, 0.0], [-0.339405, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.48501151147165, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 12.88, "spin": "beta"}, "coeff": 72.0}, {"occ_orb": {"index": 1, "irrep": "b2", "energy": -22.55, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 16.27, "spin": "alpha"}, "coeff": 22.3}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.00043], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.459599, "moment": [[0.0, -0.26535, 0.0], [-0.26535, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.46244411131161, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -22.55, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 16.27, "spin": "alpha"}, "coeff": 74.9}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 12.88, "spin": "beta"}, "coeff": 24.7}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.000189], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.673973, "moment": [[0.0, 0.389118, 0.0], [0.389118, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -73.18119719702825, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 52.13, "spin": "alpha"}, "coeff": 78.6}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 54.51, "spin": "beta"}, "coeff": 19.3}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000155], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.055153, "moment": [[0.0, 0.031842, 0.0], [0.031842, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -73.11193566115466, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 54.51, "spin": "beta"}, "coeff": 78.4}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 52.13, "spin": "alpha"}, "coeff": 20.6}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000467], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.234107, "moment": [[0.0, 0.135162, 0.0], [0.135162, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -72.97540066915451, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "b2", "energy": 53.07, "spin": "alpha"}, "coeff": 93.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000354], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.027642, "moment": [[0.0, -0.015959, 0.0], [-0.015959, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -72.9128202943038, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "b2", "energy": 55.39, "spin": "beta"}, "coeff": 93.7}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.00056], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.058305, "moment": [[0.0, 0.033663, 0.0], [0.033663, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}], "b1": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.33159562467358, "osc_stre": 0.003637367304437865, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -5.89, "spin": "beta"}, "coeff": 67.5}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -6.04, "spin": "alpha"}, "coeff": 28.4}], "moments_columns": [{"electric_dipole": [0.099694, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000365, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.083555, "moment": [[0.0, 0.0, 0.04824], [0.0, 0.0, 0.0], [0.04824, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.2753459843708, "osc_stre": 0.05816601813521505, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -6.04, "spin": "alpha"}, "coeff": 64.9}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -5.89, "spin": "beta"}, "coeff": 30.7}], "moments_columns": [{"electric_dipole": [0.379687, 0.0, 0.0], "magnetic_dipole": [0.0, -0.00155, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.383274, "moment": [[0.0, 0.0, 0.221283], [0.0, 0.0, 0.0], [0.221283, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.24525217259041, "osc_stre": 0.005429321388229304, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -7.82, "spin": "beta"}, "coeff": 53.1}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -8.14, "spin": "alpha"}, "coeff": 40.4}], "moments_columns": [{"electric_dipole": [-0.113221, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000227, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.109836, "moment": [[0.0, 0.0, -0.063414], [0.0, 0.0, 0.0], [-0.063414, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.19294095894772, "osc_stre": 0.2742961417059481, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -8.14, "spin": "alpha"}, "coeff": 56.8}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -7.82, "spin": "beta"}, "coeff": 41.1}], "moments_columns": [{"electric_dipole": [-0.773537, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000769, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.46282, "moment": [[0.0, 0.0, -0.267209], [0.0, 0.0, 0.0], [-0.267209, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.9469398470949, "osc_stre": 0.008407559532617362, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 4.49, "spin": "beta"}, "coeff": 68.2}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 4.46, "spin": "alpha"}, "coeff": 30.2}], "moments_columns": [{"electric_dipole": [-0.116224, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000595, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.191242, "moment": [[0.0, 0.0, 0.110414], [0.0, 0.0, 0.0], [0.110414, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.87629166667026, "osc_stre": 0.1726265410237792, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 4.46, "spin": "alpha"}, "coeff": 66.5}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 4.49, "spin": "beta"}, "coeff": 29.0}], "moments_columns": [{"electric_dipole": [0.507779, 0.0, 0.0], "magnetic_dipole": [0.0, -0.002763, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.855063, "moment": [[0.0, 0.0, -0.493671], [0.0, 0.0, 0.0], [-0.493671, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.75340229748699, "osc_stre": 0.002508617053675547, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 6.03, "spin": "alpha"}, "coeff": 38.9}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 6.46, "spin": "beta"}, "coeff": 38.4}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -37.84, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -5.89, "spin": "beta"}, "coeff": 15.4}], "moments_columns": [{"electric_dipole": [0.057779, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000202, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.105951, "moment": [[0.0, 0.0, 0.061171], [0.0, 0.0, 0.0], [0.061171, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.70901669361464, "osc_stre": 0.003738620248469565, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -37.84, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -5.89, "spin": "beta"}, "coeff": 70.9}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 6.46, "spin": "beta"}, "coeff": 12.5}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -39.39, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -6.04, "spin": "alpha"}, "coeff": 8.2}], "moments_columns": [{"electric_dipole": [-0.069187, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000373, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.319401, "moment": [[0.0, 0.0, -0.184406], [0.0, 0.0, 0.0], [-0.184406, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.64562802911146, "osc_stre": 0.008175765704830066, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -39.39, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -6.04, "spin": "alpha"}, "coeff": 70.6}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 6.03, "spin": "alpha"}, "coeff": 12.9}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -37.84, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -5.89, "spin": "beta"}, "coeff": 8.9}], "moments_columns": [{"electric_dipole": [0.099653, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000355, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.495146, "moment": [[0.0, 0.0, -0.285873], [0.0, 0.0, 0.0], [-0.285873, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.62312584885636, "osc_stre": 0.3938488436398892, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 6.46, "spin": "beta"}, "coeff": 39.1}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 6.03, "spin": "alpha"}, "coeff": 37.1}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -39.39, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -6.04, "spin": "alpha"}, "coeff": 15.0}], "moments_columns": [{"electric_dipole": [-0.685437, 0.0, 0.0], "magnetic_dipole": [0.0, 0.001223, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.695, "moment": [[0.0, 0.0, -0.401259], [0.0, 0.0, 0.0], [-0.401259, 0.0, 0.0]]}}]}], "b2": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.7880368107256, "osc_stre": 0.001954241511833524, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 1, "irrep": "b2", "energy": -18.49, "spin": "beta"}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, -0.177995, 0.0], "magnetic_dipole": [-0.00333, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.906081, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.523126], [0.0, 0.523126, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.3564542154865, "osc_stre": 0.01957665431391053, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -22.55, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -8.14, "spin": "alpha"}, "coeff": 97.9}], "moments_columns": [{"electric_dipole": [0.0, 0.236704, 0.0], "magnetic_dipole": [-0.000178, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.130011, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.075062], [0.0, -0.075062, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.1546390415691, "osc_stre": 0.08439379412598291, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -37.84, "spin": "beta"}, "virt_orb": {"index": 1, "irrep": "b2", "energy": -18.49, "spin": "beta"}, "coeff": 95.9}], "moments_columns": [{"electric_dipole": [0.0, 0.417596, 0.0], "magnetic_dipole": [2.6e-05, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.426407, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.246186], [0.0, -0.246186, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.82376145949554, "osc_stre": 0.1099802807622307, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -22.55, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 6.03, "spin": "alpha"}, "coeff": 97.6}], "moments_columns": [{"electric_dipole": [0.0, -0.3951, 0.0], "magnetic_dipole": [-0.001284, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.389698, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.224992], [0.0, 0.224992, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.71324630983179, "osc_stre": 0.0002036165434412671, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 10.11, "spin": "alpha"}, "coeff": 88.7}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 12.88, "spin": "beta"}, "coeff": 8.0}], "moments_columns": [{"electric_dipole": [0.0, 0.016176, 0.0], "magnetic_dipole": [0.000261, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.576695, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.332955], [0.0, -0.332955, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.65023830097628, "osc_stre": 0.003062078762274096, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 12.88, "spin": "beta"}, "coeff": 77.1}, {"occ_orb": {"index": 1, "irrep": "b2", "energy": -22.55, "spin": "alpha"}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 12.1, "spin": "alpha"}, "coeff": 12.2}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 10.11, "spin": "alpha"}, "coeff": 10.6}], "moments_columns": [{"electric_dipole": [0.0, 0.0611, 0.0], "magnetic_dipole": [0.000693, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.626185, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.361528], [0.0, -0.361528, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.60965074805115, "osc_stre": 0.002244050201242283, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -22.55, "spin": "alpha"}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 12.1, "spin": "alpha"}, "coeff": 84.7}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 12.88, "spin": "beta"}, "coeff": 14.7}], "moments_columns": [{"electric_dipole": [0.0, -0.051464, 0.0], "magnetic_dipole": [-0.000111, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.863668, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.498639], [0.0, 0.498639, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.3933891109969, "osc_stre": 0.1864638498507734, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -22.55, "spin": "alpha"}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 18.21, "spin": "alpha"}, "coeff": 99.5}], "moments_columns": [{"electric_dipole": [0.0, -0.433673, 0.0], "magnetic_dipole": [-0.001487, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.324308, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.18724], [0.0, 0.18724, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.07987638214469, "osc_stre": 0.003720920964766887, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -39.39, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 10.11, "spin": "alpha"}, "coeff": 69.4}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -37.84, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 12.88, "spin": "beta"}, "coeff": 30.2}], "moments_columns": [{"electric_dipole": [0.0, 0.055674, 0.0], "magnetic_dipole": [0.000288, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.042834, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.02473], [0.0, -0.02473, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.02275720845151, "osc_stre": 0.1641635586773844, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -37.84, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 12.88, "spin": "beta"}, "coeff": 69.2}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -39.39, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 10.11, "spin": "alpha"}, "coeff": 30.4}], "moments_columns": [{"electric_dipole": [0.0, 0.364069, 0.0], "magnetic_dipole": [0.001672, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.246065, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.142066], [0.0, -0.142066, 0.0]]}}]}]}}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.60378908], "center_of_charge": [0.0, 0.0, -0.50790525], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.38395982917561094], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:53.933000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:54.061000"}, "cpu_time": 0.14, "wall_time": 0.14}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "escf"}, "cosmo": null, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 3.3e-11, "thize": 1e-05, "thime": 5}, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c2v", "n_reps": 4, "reps": ["a1", "a2", "b1", "b2"]}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "EscfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "escf": {"@module": "turbomoleio.output.data", "@class": "EscfData", "@version": "1.4.0", "calc_type": "RPA UHF-EXCITATION", "iterations": {"@module": "turbomoleio.output.data", "@class": "EscfIterationData", "@version": "1.4.0", "steps": [[["a1", 0, 0.3439968797016791], ["a2", 10, 7.770014159958551e-14], ["b1", 0, 0.4685376935072386], ["b2", 0, 0.3100738757099761]], [["a1", 0, 0.02877925706789386], ["a2", 10, 7.770014159958551e-14], ["b1", 0, 0.007488410793881963], ["b2", 10, 2.277229905335865e-14]], [["a1", 1, 0.0008397757223955848], ["a2", 10, 7.770014159958551e-14], ["b1", 10, 2.218795194942923e-14], ["b2", 10, 2.277229905335865e-14]], [["a1", 10, 3.752093120040906e-06], ["a2", 10, 7.770014159958551e-14], ["b1", 10, 2.218795194942923e-14], ["b2", 10, 2.277229905335865e-14]]], "converged": true}, "residuum_convergence_criterium": 1e-05, "n_occupied_orbitals": 5, "orbital_characterization": "scfconv=7", "max_davidson_iter": 35, "machine_precision": 2.22e-16, "max_core_mem": 500.0, "max_cao_basis_vectors": 77649, "max_treated_vectors": 69, "irrep_data": {"a1": {"tensor_space_dim": 46, "n_roots": 10}, "a2": {"tensor_space_dim": 15, "n_roots": 10}, "b1": {"tensor_space_dim": 37, "n_roots": 10}, "b2": {"tensor_space_dim": 23, "n_roots": 10}}, "gs_tot_en": -75.8805606785, "excitations": {"a1": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.39735844932495, "osc_stre": 0.003777204910625627, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -7.82, "spin": "beta"}, "coeff": 71.2}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -8.14, "spin": "alpha"}, "coeff": 28.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.108285], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.04188, "anisotropy": 0.128666, "moment": [[0.094057, 0.0, 0.0], [0.0, 0.000494, 0.0], [0.0, 0.0, -0.052671]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.35729779431016, "osc_stre": 0.07237249858881313, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -8.14, "spin": "alpha"}, "coeff": 70.8}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -7.82, "spin": "beta"}, "coeff": 28.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.455483], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.09923400000000002, "anisotropy": 0.512679, "moment": [[0.341169, 0.0, 0.0], [0.0, 0.007186, 0.0], [0.0, 0.0, -0.24912]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.19604517551903, "osc_stre": 0.001280215597343159, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -5.89, "spin": "beta"}, "coeff": 54.8}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -6.04, "spin": "alpha"}, "coeff": 43.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.052966], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.099366, "anisotropy": 0.128652, "moment": [[-0.11889, 0.0, 0.0], [0.0, 0.009654, 0.0], [0.0, 0.0, 0.00987]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.08141803589234, "osc_stre": 0.1574913052127991, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -6.04, "spin": "alpha"}, "coeff": 52.7}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -5.89, "spin": "beta"}, "coeff": 40.9}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.543703], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.0915949999999999, "anisotropy": 1.397003, "moment": [[-1.280588, 0.0, 0.0], [0.0, -0.047815, 0.0], [0.0, 0.0, 0.236809]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.88905116686867, "osc_stre": 0.0002055533754182843, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 6.46, "spin": "beta"}, "coeff": 54.3}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 6.03, "spin": "alpha"}, "coeff": 34.8}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 4.46, "spin": "alpha"}, "coeff": 3.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.017634], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.014349, "anisotropy": 0.108241, "moment": [[-0.075976, 0.0, 0.0], [0.0, 0.041012, 0.0], [0.0, 0.0, 0.020615]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.83837683347446, "osc_stre": 0.001102552663802143, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 6.03, "spin": "alpha"}, "coeff": 48.9}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 6.46, "spin": "beta"}, "coeff": 40.0}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -37.84, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -7.82, "spin": "beta"}, "coeff": 4.7}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.039836], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.035783999999999996, "anisotropy": 0.452471, "moment": [[-0.305914, 0.0, 0.0], [0.0, 0.076563, 0.0], [0.0, 0.0, 0.193567]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.80101582195572, "osc_stre": 0.003262233116368101, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 4.49, "spin": "beta"}, "coeff": 41.2}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 4.46, "spin": "alpha"}, "coeff": 35.0}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 6.03, "spin": "alpha"}, "coeff": 11.0}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -37.84, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -7.82, "spin": "beta"}, "coeff": 6.5}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.067326], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.059043, "anisotropy": 0.199837, "moment": [[-0.113543, 0.0, 0.0], [0.0, 0.086415, 0.0], [0.0, 0.0, 0.086172]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.7891397520316, "osc_stre": 0.001503884929904723, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -37.84, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -7.82, "spin": "beta"}, "coeff": 65.9}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -39.39, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -8.14, "spin": "alpha"}, "coeff": 13.3}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 4.49, "spin": "beta"}, "coeff": 10.1}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 4.46, "spin": "alpha"}, "coeff": 4.3}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.045463], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.299034, "anisotropy": 0.373562, "moment": [[-0.326509, 0.0, 0.0], [0.0, 0.102771, 0.0], [0.0, 0.0, -0.075297]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.72193369422375, "osc_stre": 0.008584704743628106, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -39.39, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -8.14, "spin": "alpha"}, "coeff": 47.4}, {"occ_orb": {"index": 1, "irrep": "b2", "energy": -22.55, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 10.11, "spin": "alpha"}, "coeff": 35.5}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 12.68, "spin": "beta"}, "coeff": 10.5}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.105423], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.156504, "anisotropy": 0.776636, "moment": [[-0.413269, 0.0, 0.0], [0.0, 0.449722, 0.0], [0.0, 0.0, -0.192955]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.71007183393512, "osc_stre": 0.02849671748897409, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 12.68, "spin": "beta"}, "coeff": 26.2}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -39.39, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -8.14, "spin": "alpha"}, "coeff": 18.7}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 4.46, "spin": "alpha"}, "coeff": 18.6}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 4.49, "spin": "beta"}, "coeff": 14.1}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 12.1, "spin": "alpha"}, "coeff": 10.9}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -37.84, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -7.82, "spin": "beta"}, "coeff": 7.6}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.191099], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.195116, "anisotropy": 0.218036, "moment": [[-0.518488, 0.0, 0.0], [0.0, -0.409205, 0.0], [0.0, 0.0, -0.267422]]}}]}], "a2": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.62821572993104, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 1, "irrep": "b2", "energy": -18.49, "spin": "beta"}, "coeff": 99.8}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.003394], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.637919, "moment": [[0.0, 0.368303, 0.0], [0.368303, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.27843961489648, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -22.55, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -6.04, "spin": "alpha"}, "coeff": 99.8}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000525], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.240565, "moment": [[0.0, -0.13889, 0.0], [-0.13889, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.89336963731817, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -22.55, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 4.46, "spin": "alpha"}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.000672], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.532105, "moment": [[0.0, -0.307211, 0.0], [-0.307211, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.55638783980362, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 10.11, "spin": "alpha"}, "coeff": 93.9}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000324], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.587867, "moment": [[0.0, -0.339405, 0.0], [-0.339405, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.48501151147165, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 12.88, "spin": "beta"}, "coeff": 72.0}, {"occ_orb": {"index": 1, "irrep": "b2", "energy": -22.55, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 16.27, "spin": "alpha"}, "coeff": 22.3}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.00043], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.459599, "moment": [[0.0, -0.26535, 0.0], [-0.26535, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.4624441113116, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -22.55, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 16.27, "spin": "alpha"}, "coeff": 74.9}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 12.88, "spin": "beta"}, "coeff": 24.7}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.000189], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.673973, "moment": [[0.0, 0.389118, 0.0], [0.389118, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -73.18119719702824, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 52.13, "spin": "alpha"}, "coeff": 78.6}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 54.51, "spin": "beta"}, "coeff": 19.3}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000155], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.055153, "moment": [[0.0, 0.031842, 0.0], [0.031842, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -73.11193566115466, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 54.51, "spin": "beta"}, "coeff": 78.4}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 52.13, "spin": "alpha"}, "coeff": 20.6}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000467], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.234107, "moment": [[0.0, 0.135162, 0.0], [0.135162, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -72.97540066915451, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "b2", "energy": 53.07, "spin": "alpha"}, "coeff": 93.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000354], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.027642, "moment": [[0.0, -0.015959, 0.0], [-0.015959, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -72.9128202943038, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "b2", "energy": 55.39, "spin": "beta"}, "coeff": 93.7}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.00056], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.058305, "moment": [[0.0, 0.033663, 0.0], [0.033663, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}], "b1": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.33159562467358, "osc_stre": 0.003637367304441285, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -5.89, "spin": "beta"}, "coeff": 67.5}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -6.04, "spin": "alpha"}, "coeff": 28.4}], "moments_columns": [{"electric_dipole": [0.099694, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000365, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.083555, "moment": [[0.0, 0.0, 0.04824], [0.0, 0.0, 0.0], [0.04824, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.27534598437079, "osc_stre": 0.05816601813521738, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -6.04, "spin": "alpha"}, "coeff": 64.9}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -5.89, "spin": "beta"}, "coeff": 30.7}], "moments_columns": [{"electric_dipole": [0.379687, 0.0, 0.0], "magnetic_dipole": [0.0, -0.00155, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.383274, "moment": [[0.0, 0.0, 0.221283], [0.0, 0.0, 0.0], [0.221283, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.24525217259041, "osc_stre": 0.00542932138823148, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -7.82, "spin": "beta"}, "coeff": 53.1}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -8.14, "spin": "alpha"}, "coeff": 40.4}], "moments_columns": [{"electric_dipole": [-0.113221, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000227, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.109836, "moment": [[0.0, 0.0, -0.063414], [0.0, 0.0, 0.0], [-0.063414, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.19294095894772, "osc_stre": 0.2742961417059587, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -8.14, "spin": "alpha"}, "coeff": 56.8}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -7.82, "spin": "beta"}, "coeff": 41.1}], "moments_columns": [{"electric_dipole": [-0.773537, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000769, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.46282, "moment": [[0.0, 0.0, -0.267209], [0.0, 0.0, 0.0], [-0.267209, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.94693984709488, "osc_stre": 0.008407559532625692, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 4.49, "spin": "beta"}, "coeff": 68.2}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 4.46, "spin": "alpha"}, "coeff": 30.2}], "moments_columns": [{"electric_dipole": [-0.116224, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000595, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.191242, "moment": [[0.0, 0.0, 0.110414], [0.0, 0.0, 0.0], [0.110414, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.87629166667024, "osc_stre": 0.1726265410237692, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 4.46, "spin": "alpha"}, "coeff": 66.5}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 4.49, "spin": "beta"}, "coeff": 29.0}], "moments_columns": [{"electric_dipole": [0.507779, 0.0, 0.0], "magnetic_dipole": [0.0, -0.002763, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.855063, "moment": [[0.0, 0.0, -0.493671], [0.0, 0.0, 0.0], [-0.493671, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.75340229748697, "osc_stre": 0.002508617053677454, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 6.03, "spin": "alpha"}, "coeff": 38.9}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 6.46, "spin": "beta"}, "coeff": 38.4}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -37.84, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -5.89, "spin": "beta"}, "coeff": 15.4}], "moments_columns": [{"electric_dipole": [0.057779, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000202, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.105951, "moment": [[0.0, 0.0, 0.061171], [0.0, 0.0, 0.0], [0.061171, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.70901669361464, "osc_stre": 0.003738620248469302, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -37.84, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -5.89, "spin": "beta"}, "coeff": 70.9}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 6.46, "spin": "beta"}, "coeff": 12.5}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -39.39, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -6.04, "spin": "alpha"}, "coeff": 8.2}], "moments_columns": [{"electric_dipole": [-0.069187, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000373, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.319401, "moment": [[0.0, 0.0, -0.184406], [0.0, 0.0, 0.0], [-0.184406, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.64562802911146, "osc_stre": 0.00817576570481879, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -39.39, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -6.04, "spin": "alpha"}, "coeff": 70.6}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 6.03, "spin": "alpha"}, "coeff": 12.9}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -37.84, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -5.89, "spin": "beta"}, "coeff": 8.9}], "moments_columns": [{"electric_dipole": [0.099653, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000355, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.495146, "moment": [[0.0, 0.0, -0.285873], [0.0, 0.0, 0.0], [-0.285873, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.62312584885635, "osc_stre": 0.3938488436398914, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -25.84, "spin": "beta"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 6.46, "spin": "beta"}, "coeff": 39.1}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -26.38, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 6.03, "spin": "alpha"}, "coeff": 37.1}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -39.39, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b1", "energy": -6.04, "spin": "alpha"}, "coeff": 15.0}], "moments_columns": [{"electric_dipole": [-0.685437, 0.0, 0.0], "magnetic_dipole": [0.0, 0.001223, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.695, "moment": [[0.0, 0.0, -0.401259], [0.0, 0.0, 0.0], [-0.401259, 0.0, 0.0]]}}]}], "b2": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.7880368107256, "osc_stre": 0.001954241511833523, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 1, "irrep": "b2", "energy": -18.49, "spin": "beta"}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, -0.177995, 0.0], "magnetic_dipole": [-0.00333, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.906081, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.523126], [0.0, 0.523126, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.35645421548648, "osc_stre": 0.01957665431391109, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -22.55, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -8.14, "spin": "alpha"}, "coeff": 97.9}], "moments_columns": [{"electric_dipole": [0.0, 0.236704, 0.0], "magnetic_dipole": [-0.000178, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.130011, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.075062], [0.0, -0.075062, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.1546390415691, "osc_stre": 0.08439379412598265, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -37.84, "spin": "beta"}, "virt_orb": {"index": 1, "irrep": "b2", "energy": -18.49, "spin": "beta"}, "coeff": 95.9}], "moments_columns": [{"electric_dipole": [0.0, 0.417596, 0.0], "magnetic_dipole": [2.6e-05, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.426407, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.246186], [0.0, -0.246186, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.82376145949553, "osc_stre": 0.1099802807622405, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -22.55, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 6.03, "spin": "alpha"}, "coeff": 97.6}], "moments_columns": [{"electric_dipole": [0.0, -0.3951, 0.0], "magnetic_dipole": [-0.001284, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.389698, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.224992], [0.0, 0.224992, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.71324630983179, "osc_stre": 0.0002036165434411572, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 10.11, "spin": "alpha"}, "coeff": 88.7}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 12.88, "spin": "beta"}, "coeff": 8.0}], "moments_columns": [{"electric_dipole": [0.0, 0.016176, 0.0], "magnetic_dipole": [0.000261, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.576695, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.332955], [0.0, -0.332955, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.65023830097628, "osc_stre": 0.003062078762273739, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 12.88, "spin": "beta"}, "coeff": 77.1}, {"occ_orb": {"index": 1, "irrep": "b2", "energy": -22.55, "spin": "alpha"}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 12.1, "spin": "alpha"}, "coeff": 12.2}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -22.18, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 10.11, "spin": "alpha"}, "coeff": 10.6}], "moments_columns": [{"electric_dipole": [0.0, 0.0611, 0.0], "magnetic_dipole": [0.000693, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.626185, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.361528], [0.0, -0.361528, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.60965074805114, "osc_stre": 0.002244050201242482, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -22.55, "spin": "alpha"}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 12.1, "spin": "alpha"}, "coeff": 84.7}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -21.41, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 12.88, "spin": "beta"}, "coeff": 14.7}], "moments_columns": [{"electric_dipole": [0.0, -0.051464, 0.0], "magnetic_dipole": [-0.000111, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.863668, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.498639], [0.0, 0.498639, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.39338911099688, "osc_stre": 0.1864638498507685, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -22.55, "spin": "alpha"}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 18.21, "spin": "alpha"}, "coeff": 99.5}], "moments_columns": [{"electric_dipole": [0.0, -0.433673, 0.0], "magnetic_dipole": [-0.001487, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.324308, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.18724], [0.0, 0.18724, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.07987638214469, "osc_stre": 0.003720920964762291, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -39.39, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 10.11, "spin": "alpha"}, "coeff": 69.4}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -37.84, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 12.88, "spin": "beta"}, "coeff": 30.2}], "moments_columns": [{"electric_dipole": [0.0, 0.055674, 0.0], "magnetic_dipole": [0.000288, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.042834, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.02473], [0.0, -0.02473, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.02275720845151, "osc_stre": 0.1641635586773863, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -37.84, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 12.88, "spin": "beta"}, "coeff": 69.2}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -39.39, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 10.11, "spin": "alpha"}, "coeff": 30.4}], "moments_columns": [{"electric_dipole": [0.0, 0.364069, 0.0], "magnetic_dipole": [0.001672, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.246065, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.142066], [0.0, -0.142066, 0.0]]}}]}]}}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.60378908], "center_of_charge": [0.0, 0.0, -0.50790525], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.38395982917561094], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:52.183000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:52.428000"}, "cpu_time": 0.26, "wall_time": 0.26}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "escf"}, "cosmo": null, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 3.3e-11, "thize": 1e-05, "thime": 5}, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c2v", "n_reps": 4, "reps": ["a1", "a2", "b1", "b2"]}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_escf_h2o_std_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_escf_h2o_std_dscf.json index 40fb9c9..be7811b 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_escf_h2o_std_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_escf_h2o_std_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-76.1438086669, -76.317603169263, -76.33740429508, -76.342251381088, -76.34247669495, -76.342484142411, -76.342484303362, -76.342484305731, -76.342762152833], "first_index": 1, "n_steps": 9, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -76.34276215283, "kinetic_energy": 75.98647646577, "potential_energy": -152.3292386186, "virial_theorem": 1.99533307838, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, 0.833578], "dipole_norm": 0.8336, "quadrupole_tensor": [[-3.238822, 0.0, 0.0], [0.0, -5.26455, 0.0], [0.0, 0.0, -4.333447]], "quadrupole_trace": -12.836820000000001, "quadrupole_anisotropy": 1.756236}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:51.765000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:51.816000"}, "cpu_time": 0.06, "wall_time": 0.06}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-76.1438086669, -76.317603169263, -76.33740429508, -76.342251381088, -76.34247669495, -76.342484142411, -76.342484303361, -76.342484305731, -76.342762152834], "first_index": 1, "n_steps": 9, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -76.34276215283, "kinetic_energy": 75.98647646577, "potential_energy": -152.3292386186, "virial_theorem": 1.99533307838, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, 0.833578], "dipole_norm": 0.8336, "quadrupole_tensor": [[-3.238822, -0.0, -0.0], [-0.0, -5.26455, 0.0], [-0.0, 0.0, -4.333447]], "quadrupole_trace": -12.836820000000001, "quadrupole_anisotropy": 1.756236}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:48.779000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:48.857000"}, "cpu_time": 0.09, "wall_time": 0.09}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_escf_h2o_std_escf.json b/turbomoleio/testfiles/integration/logs_json/dscf_escf_h2o_std_escf.json index 29c9f27..4b28765 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_escf_h2o_std_escf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_escf_h2o_std_escf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "EscfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "escf": {"@module": "turbomoleio.output.data", "@class": "EscfData", "@version": "1.2.0", "calc_type": "RPA SINGLET-EXCITATION", "iterations": {"@module": "turbomoleio.output.data", "@class": "EscfIterationData", "@version": "1.2.0", "steps": [[["a", 0, 0.4414365114239641]], [["a", 0, 0.03061578315177121]], [["a", 3, 0.0008514414946181326]], [["a", 8, 9.884093693023946e-06]]], "converged": true}, "residuum_convergence_criterium": 1e-05, "n_occupied_orbitals": 5, "orbital_characterization": "scfconv=7", "max_davidson_iter": 35, "machine_precision": 2.22e-16, "max_core_mem": 500.0, "max_cao_basis_vectors": 155298, "max_treated_vectors": 16, "irrep_data": {"a": {"tensor_space_dim": 65, "n_roots": 8}}, "gs_tot_en": -76.34276215283, "excitations": {"a": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -76.06532664087084, "osc_stre": 0.01848447671700417, "rot_stre": 1.119925000377775e-16, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -6.4, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 0.92, "spin": null}, "coeff": 99.9}], "moments_columns": [{"electric_dipole": [0.0, -0.316132, -0.0], "magnetic_dipole": [0.000721, -0.0, 0.0], "electric_quadrupole": {"trace": -0.0, "anisotropy": 0.143886, "moment": [[-0.0, 0.0, 0.0], [0.0, -0.0, -0.083073], [0.0, -0.083073, -0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.99038235045026, "osc_stre": 1.306498026468005e-24, "rot_stre": -2.438140318179051e-15, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -6.4, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.09, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, -0.0, 0.0], "magnetic_dipole": [0.0, -0.0, -0.001042], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.493347, "moment": [[0.0, -0.284834, 0.0], [-0.284834, 0.0, -0.0], [0.0, -0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.98597215896297, "osc_stre": 0.07886133220753719, "rot_stre": 2.38436519058354e-15, "dominant_contributions": [{"occ_orb": {"index": 4, "irrep": "a", "energy": -8.43, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 0.92, "spin": null}, "coeff": 99.2}], "moments_columns": [{"electric_dipole": [-0.0, 0.0, -0.5758], "magnetic_dipole": [-0.0, -0.0, -0.0], "electric_quadrupole": {"trace": -1.134696, "anisotropy": 0.43621, "moment": [[-0.561844, -0.0, 0.0], [-0.0, -0.091128, 0.0], [0.0, 0.0, -0.481725]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.90481810901956, "osc_stre": 0.06549354732478144, "rot_stre": -7.718413662793652e-17, "dominant_contributions": [{"occ_orb": {"index": 4, "irrep": "a", "energy": -8.43, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.09, "spin": null}, "coeff": 99.0}], "moments_columns": [{"electric_dipole": [0.473626, 0.0, 0.0], "magnetic_dipole": [-0.0, -0.001028, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.142925, "moment": [[0.0, 0.0, 0.659868], [0.0, 0.0, 0.0], [0.659868, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.81488435748949, "osc_stre": 0.2585337442307642, "rot_stre": -4.513809248529119e-17, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a", "energy": -13.01, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 0.92, "spin": null}, "coeff": 99.1}], "moments_columns": [{"electric_dipole": [-0.857112, -0.0, 0.0], "magnetic_dipole": [0.0, -0.000545, -0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.486504, "moment": [[0.0, -0.0, -0.858234], [-0.0, 0.0, -0.0], [-0.858234, -0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.70683364523558, "osc_stre": 0.1190797081984979, "rot_stre": 1.167013473116461e-16, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a", "energy": -13.01, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.09, "spin": null}, "coeff": 96.1}], "moments_columns": [{"electric_dipole": [0.0, -0.0, 0.529981], "magnetic_dipole": [-0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 2.640129, "anisotropy": 1.469073, "moment": [[1.818269, -0.0, 0.0], [-0.0, 0.167639, -0.0], [0.0, -0.0, 0.654222]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.56080091920876, "osc_stre": 2.062215897076085e-27, "rot_stre": -6.175176572206669e-17, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -6.4, "spin": null}, "virt_orb": {"index": 8, "irrep": "a", "energy": 14.81, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [-0.0, -0.0, -0.0], "magnetic_dipole": [-0.0, -0.0, 0.001332], "electric_quadrupole": {"trace": -0.0, "anisotropy": 0.798686, "moment": [[-0.0, -0.461122, -0.0], [-0.461122, -0.0, -0.0], [-0.0, -0.0, -0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.44540182043943, "osc_stre": 0.1264925191441194, "rot_stre": 1.164652655119897e-17, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -6.4, "spin": null}, "virt_orb": {"index": 9, "irrep": "a", "energy": 17.22, "spin": null}, "coeff": 99.5}], "moments_columns": [{"electric_dipole": [-0.0, -0.459827, -0.0], "magnetic_dipole": [-0.000983, 0.0, -0.0], "electric_quadrupole": {"trace": -0.0, "anisotropy": 0.13434, "moment": [[-0.0, 0.0, -0.0], [0.0, -0.0, -0.077561], [-0.0, -0.077561, -0.0]]}}]}]}}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:51.910000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:51.987000"}, "cpu_time": 0.08, "wall_time": 0.08}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "escf"}, "cosmo": null, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 3.3e-11, "thize": 1e-05, "thime": 5}, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "EscfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "escf": {"@module": "turbomoleio.output.data", "@class": "EscfData", "@version": "1.4.0", "calc_type": "RPA SINGLET-EXCITATION", "iterations": {"@module": "turbomoleio.output.data", "@class": "EscfIterationData", "@version": "1.4.0", "steps": [[["a", 0, 0.4414365114239888]], [["a", 0, 0.03061578315176985]], [["a", 3, 0.0008514414946184592]], [["a", 8, 9.884093693205442e-06]]], "converged": true}, "residuum_convergence_criterium": 1e-05, "n_occupied_orbitals": 5, "orbital_characterization": "scfconv=7", "max_davidson_iter": 35, "machine_precision": 2.22e-16, "max_core_mem": 500.0, "max_cao_basis_vectors": 155298, "max_treated_vectors": 16, "irrep_data": {"a": {"tensor_space_dim": 65, "n_roots": 8}}, "gs_tot_en": -76.34276215283, "excitations": {"a": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -76.06532664087081, "osc_stre": 0.01848447671700086, "rot_stre": 1.151937666888036e-16, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -6.4, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 0.92, "spin": null}, "coeff": 99.9}], "moments_columns": [{"electric_dipole": [0.0, -0.316132, -0.0], "magnetic_dipole": [0.000721, -0.0, -0.0], "electric_quadrupole": {"trace": -0.0, "anisotropy": 0.143886, "moment": [[-0.0, -0.0, 0.0], [-0.0, -0.0, -0.083073], [0.0, -0.083073, -0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.99038235045025, "osc_stre": 1.050596877118778e-26, "rot_stre": -1.87072828295211e-16, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -6.4, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.09, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [-0.0, -0.0, -0.001042], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.493347, "moment": [[0.0, -0.284834, 0.0], [-0.284834, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.98597215896298, "osc_stre": 0.07886133220758522, "rot_stre": 1.233996523547449e-16, "dominant_contributions": [{"occ_orb": {"index": 4, "irrep": "a", "energy": -8.43, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 0.92, "spin": null}, "coeff": 99.2}], "moments_columns": [{"electric_dipole": [-0.0, -0.0, 0.5758], "magnetic_dipole": [0.0, -0.0, 0.0], "electric_quadrupole": {"trace": 1.134696, "anisotropy": 0.43621, "moment": [[0.561844, 0.0, -0.0], [0.0, 0.091128, -0.0], [-0.0, -0.0, 0.481725]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.90481810901956, "osc_stre": 0.06549354732479651, "rot_stre": -6.428681902659809e-17, "dominant_contributions": [{"occ_orb": {"index": 4, "irrep": "a", "energy": -8.43, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.09, "spin": null}, "coeff": 99.0}], "moments_columns": [{"electric_dipole": [0.473626, 0.0, 0.0], "magnetic_dipole": [-0.0, -0.001028, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.142925, "moment": [[0.0, 0.0, 0.659868], [0.0, 0.0, 0.0], [0.659868, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.81488435748948, "osc_stre": 0.258533744230756, "rot_stre": -7.210987517596063e-17, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a", "energy": -13.01, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 0.92, "spin": null}, "coeff": 99.1}], "moments_columns": [{"electric_dipole": [-0.857112, -0.0, 0.0], "magnetic_dipole": [0.0, -0.000545, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.486504, "moment": [[0.0, 0.0, -0.858234], [0.0, 0.0, -0.0], [-0.858234, -0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.70683364523559, "osc_stre": 0.1190797081984551, "rot_stre": 1.209135287282397e-16, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a", "energy": -13.01, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.09, "spin": null}, "coeff": 96.1}], "moments_columns": [{"electric_dipole": [0.0, -0.0, 0.529981], "magnetic_dipole": [-0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 2.640129, "anisotropy": 1.469073, "moment": [[1.818269, -0.0, 0.0], [-0.0, 0.167639, -0.0], [0.0, -0.0, 0.654222]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.56080091920875, "osc_stre": 3.20121227722386e-27, "rot_stre": -5.74195938664295e-17, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -6.4, "spin": null}, "virt_orb": {"index": 8, "irrep": "a", "energy": 14.81, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, -0.0, 0.0], "magnetic_dipole": [-0.0, 0.0, -0.001332], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.798686, "moment": [[0.0, 0.461122, 0.0], [0.461122, 0.0, -0.0], [0.0, -0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.44540182043943, "osc_stre": 0.1264925191441361, "rot_stre": 2.00558381290535e-17, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -6.4, "spin": null}, "virt_orb": {"index": 9, "irrep": "a", "energy": 17.22, "spin": null}, "coeff": 99.5}], "moments_columns": [{"electric_dipole": [-0.0, -0.459827, -0.0], "magnetic_dipole": [-0.000983, -0.0, 0.0], "electric_quadrupole": {"trace": -0.0, "anisotropy": 0.13434, "moment": [[-0.0, -0.0, -0.0], [-0.0, 0.0, -0.077561], [-0.0, -0.077561, -0.0]]}}]}]}}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:49.086000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:49.231000"}, "cpu_time": 0.16, "wall_time": 0.16}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "escf"}, "cosmo": null, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 3.3e-11, "thize": 1e-05, "thime": 5}, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_escf_h2o_triplet_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_escf_h2o_triplet_dscf.json index 90fd038..c5078ea 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_escf_h2o_triplet_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_escf_h2o_triplet_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-76.14380866691, -76.317603169266, -76.337404295078, -76.342251381087, -76.342476694949, -76.342484142411, -76.342484303361, -76.342484305732, -76.342762152833], "first_index": 1, "n_steps": 9, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -76.34276215283, "kinetic_energy": 75.98647646577, "potential_energy": -152.3292386186, "virial_theorem": 1.99533307838, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, 0.0, 0.833578], "dipole_norm": 0.8336, "quadrupole_tensor": [[-3.238822, 0.0, 0.0], [0.0, -5.26455, 0.0], [0.0, 0.0, -5.340057]], "quadrupole_trace": -13.843428, "quadrupole_anisotropy": 2.064518}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.60378908], "center_of_charge": [0.0, 0.0, -0.50790525], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.38395982917561094], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:52.806000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:52.835000"}, "cpu_time": 0.03, "wall_time": 0.03}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c2v", "n_reps": 4, "reps": ["a1", "a2", "b1", "b2"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-76.14380866691, -76.317603169266, -76.337404295079, -76.342251381087, -76.342476694949, -76.342484142411, -76.342484303361, -76.342484305732, -76.342762152833], "first_index": 1, "n_steps": 9, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -76.34276215283, "kinetic_energy": 75.98647646577, "potential_energy": -152.3292386186, "virial_theorem": 1.99533307838, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, 0.833578], "dipole_norm": 0.8336, "quadrupole_tensor": [[-3.238822, 0.0, -0.0], [0.0, -5.26455, 0.0], [-0.0, 0.0, -5.340057]], "quadrupole_trace": -13.843428, "quadrupole_anisotropy": 2.064518}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.60378908], "center_of_charge": [0.0, 0.0, -0.50790525], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.38395982917561094], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:50.414000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:50.458000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c2v", "n_reps": 4, "reps": ["a1", "a2", "b1", "b2"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_escf_h2o_triplet_escf.json b/turbomoleio/testfiles/integration/logs_json/dscf_escf_h2o_triplet_escf.json index 17a912b..5919824 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_escf_h2o_triplet_escf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_escf_h2o_triplet_escf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "EscfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "escf": {"@module": "turbomoleio.output.data", "@class": "EscfData", "@version": "1.2.0", "calc_type": "RPA TRIPLET-EXCITATION", "iterations": {"@module": "turbomoleio.output.data", "@class": "EscfIterationData", "@version": "1.2.0", "steps": [[["a1", 0, 0.1246563858361143], ["a2", 9, 1.088475470709746e-14], ["b1", 0, 0.09169584877246928], ["b2", 10, 1.126626804900505e-13]], [["a1", 10, 1.277296467892508e-13], ["a2", 9, 1.088475470709746e-14], ["b1", 10, 8.906636762348293e-14], ["b2", 10, 1.126626804900505e-13]]], "converged": true}, "residuum_convergence_criterium": 1e-05, "n_occupied_orbitals": 5, "orbital_characterization": "scfconv=7", "max_davidson_iter": 35, "machine_precision": 2.22e-16, "max_core_mem": 500.0, "max_cao_basis_vectors": 155298, "max_treated_vectors": 58, "irrep_data": {"a1": {"tensor_space_dim": 24, "n_roots": 10}, "a2": {"tensor_space_dim": 9, "n_roots": 9}, "b1": {"tensor_space_dim": 19, "n_roots": 10}, "b2": {"tensor_space_dim": 13, "n_roots": 10}}, "gs_tot_en": -76.34276215283, "excitations": {"a1": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -76.01814280217464, "osc_stre": 0.1315303360120166, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 0.92, "spin": null}, "coeff": 99.6}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.779599], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.3173780000000002, "anisotropy": 1.135144, "moment": [[-1.163535, 0.0, 0.0], [0.0, -0.266501, 0.0], [0.0, 0.0, 0.112659]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.79247497984987, "osc_stre": 0.174648251205425, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 2, "irrep": "b1", "energy": 3.09, "spin": null}, "coeff": 98.8}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.689975], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -3.253908, "anisotropy": 1.972884, "moment": [[-2.393708, 0.0, 0.0], [0.0, -0.540425, 0.0], [0.0, 0.0, -0.319774]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.45377839348984, "osc_stre": 0.09003360986416097, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 17.22, "spin": null}, "coeff": 59.4}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.73, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 0.92, "spin": null}, "coeff": 25.4}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 14.81, "spin": null}, "coeff": 12.3}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.389763], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.2000899999999999, "anisotropy": 0.86734, "moment": [[-0.971866, 0.0, 0.0], [0.0, -0.188362, 0.0], [0.0, 0.0, -0.039864]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.41511059309728, "osc_stre": 0.004173531449602975, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.73, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 0.92, "spin": null}, "coeff": 70.9}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 17.22, "spin": null}, "coeff": 24.8}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.08215], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -2.323494, "anisotropy": 0.200524, "moment": [[-0.762451, 0.0, 0.0], [0.0, -0.665219, 0.0], [0.0, 0.0, -0.895823]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.36980715353367, "osc_stre": 0.2847371708057258, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 14.81, "spin": null}, "coeff": 84.2}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 17.22, "spin": null}, "coeff": 14.9}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.662554], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.5696059999999998, "anisotropy": 0.243201, "moment": [[-0.451624, 0.0, 0.0], [0.0, -0.433003, 0.0], [0.0, 0.0, -0.684979]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.33771745124217, "osc_stre": 0.007334372029490817, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.43, "spin": null}, "coeff": 92.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.104625], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 3.31386, "anisotropy": 1.162409, "moment": [[0.512332, 0.0, 0.0], [0.0, 1.833539, 0.0], [0.0, 0.0, 0.967987]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.23589514924299, "osc_stre": 0.05347307280451247, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 23.84, "spin": null}, "coeff": 94.5}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.269194], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 2.392602, "anisotropy": 1.622521, "moment": [[0.279264, 0.0, 0.0], [0.0, 0.234433, 0.0], [0.0, 0.0, 1.878905]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.95374346141901, "osc_stre": 0.04800102491120389, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 30.18, "spin": null}, "coeff": 99.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.227676], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.8170080000000001, "anisotropy": 0.404219, "moment": [[0.541506, 0.0, 0.0], [0.0, 0.126581, 0.0], [0.0, 0.0, 0.148921]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.90815193168334, "osc_stre": 0.04441542975834778, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 95.8}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.215499], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.219179, "anisotropy": 0.561412, "moment": [[-0.778137, 0.0, 0.0], [0.0, -0.182893, 0.0], [0.0, 0.0, -0.25815]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.84167549668717, "osc_stre": 0.009475769591818206, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.73, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 17.22, "spin": null}, "coeff": 95.8}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.097308], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.301725, "anisotropy": 1.002965, "moment": [[0.712589, 0.0, 0.0], [0.0, -0.438653, 0.0], [0.0, 0.0, 0.027787]]}}]}], "a2": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -76.00773495089389, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 2, "irrep": "b1", "energy": 3.09, "spin": null}, "coeff": 99.9}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.001047], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.489565, "moment": [[0.0, 0.282651, 0.0], [0.282651, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.57800775201727, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 14.81, "spin": null}, "coeff": 99.9}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.001275], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.808847, "moment": [[0.0, -0.466988, 0.0], [-0.466988, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.1285234475023, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 93.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -5.5e-05], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.038029, "moment": [[0.0, -0.599307, 0.0], [-0.599307, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.02168560537305, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.43, "spin": null}, "coeff": 93.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000574], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.748065, "moment": [[0.0, -0.431896, 0.0], [-0.431896, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -73.58585691320849, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 67.89, "spin": null}, "coeff": 97.7}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000513], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.272673, "moment": [[0.0, 0.157428, 0.0], [0.157428, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -73.36492775170942, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 3, "irrep": "b2", "energy": 68.78, "spin": null}, "coeff": 96.7}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000644], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.191369, "moment": [[0.0, -0.110487, 0.0], [-0.110487, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -73.13303640365078, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 5, "irrep": "b1", "energy": 81.81, "spin": null}, "coeff": 97.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000114], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.414108, "moment": [[0.0, 0.239086, 0.0], [0.239086, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -73.00678616223327, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.73, "spin": null}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 67.89, "spin": null}, "coeff": 99.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000687], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.793024, "moment": [[0.0, -0.457853, 0.0], [-0.457853, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.10040030791956, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "a1", "energy": -510.23, "spin": null}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 67.89, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 3e-06], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.026691, "moment": [[0.0, 0.01541, 0.0], [0.01541, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}], "b1": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.94200003712238, "osc_stre": 0.226825049162024, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 2, "irrep": "b1", "energy": 3.09, "spin": null}, "coeff": 97.4}], "moments_columns": [{"electric_dipole": [0.921399, 0.0, 0.0], "magnetic_dipole": [0.0, -0.001741, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.645836, "moment": [[0.0, 0.0, 0.372873], [0.0, 0.0, 0.0], [0.372873, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.85574261230245, "osc_stre": 0.2779072631410559, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 0.92, "spin": null}, "coeff": 97.3}], "moments_columns": [{"electric_dipole": [-0.925172, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000309, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.552171, "moment": [[0.0, 0.0, -0.318796], [0.0, 0.0, 0.0], [-0.318796, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.52552985798222, "osc_stre": 0.3574179911047877, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 14.81, "spin": null}, "coeff": 98.5}], "moments_columns": [{"electric_dipole": [-0.809955, 0.0, 0.0], "magnetic_dipole": [0.0, 0.002862, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.964438, "moment": [[0.0, 0.0, 0.556819], [0.0, 0.0, 0.0], [0.556819, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.34496163490121, "osc_stre": 0.08455353639602953, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.73, "spin": null}, "virt_orb": {"index": 2, "irrep": "b1", "energy": 3.09, "spin": null}, "coeff": 91.9}], "moments_columns": [{"electric_dipole": [0.356525, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000818, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.036851, "moment": [[0.0, 0.0, 0.598626], [0.0, 0.0, 0.0], [0.598626, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.28764344527423, "osc_stre": 0.2203471621647834, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 17.22, "spin": null}, "coeff": 90.3}], "moments_columns": [{"electric_dipole": [-0.559691, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000368, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.37137, "moment": [[0.0, 0.0, -0.214411], [0.0, 0.0, 0.0], [-0.214411, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.05954396990042, "osc_stre": 0.170850472005877, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 79.2}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 23.84, "spin": null}, "coeff": 20.6}], "moments_columns": [{"electric_dipole": [0.446893, 0.0, 0.0], "magnetic_dipole": [0.0, -0.001616, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.162541, "moment": [[0.0, 0.0, -0.671194], [0.0, 0.0, 0.0], [-0.671194, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.99994903810952, "osc_stre": 0.005888799707835748, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 23.84, "spin": null}, "coeff": 79.1}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 20.5}], "moments_columns": [{"electric_dipole": [-0.081106, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000724, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.388743, "moment": [[0.0, 0.0, 0.224441], [0.0, 0.0, 0.0], [0.224441, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.91985519664354, "osc_stre": 0.001395119347168319, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.73, "spin": null}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 14.81, "spin": null}, "coeff": 98.8}], "moments_columns": [{"electric_dipole": [-0.03835, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000984, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.178313, "moment": [[0.0, 0.0, -0.680299], [0.0, 0.0, 0.0], [-0.680299, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.7912012138837, "osc_stre": 0.03148742768407618, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 30.18, "spin": null}, "coeff": 99.2}], "moments_columns": [{"electric_dipole": [-0.174474, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000427, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.518061, "moment": [[0.0, 0.0, -0.299103], [0.0, 0.0, 0.0], [-0.299103, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.44711165307984, "osc_stre": 0.09288701022830881, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.73, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 99.2}], "moments_columns": [{"electric_dipole": [-0.271109, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000976, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.657337, "moment": [[0.0, 0.0, 0.379514], [0.0, 0.0, 0.0], [0.379514, 0.0, 0.0]]}}]}], "b2": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -76.08864299819528, "osc_stre": 0.01444857068387292, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 0.92, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.292038, 0.0], "magnetic_dipole": [-0.000283, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.170782, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.098601], [0.0, -0.098601, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.49949046282374, "osc_stre": 0.1861405481018274, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 17.22, "spin": null}, "coeff": 99.8}], "moments_columns": [{"electric_dipole": [0.0, -0.575417, 0.0], "magnetic_dipole": [-0.001721, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.451339, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.260581], [0.0, 0.260581, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.28004630933411, "osc_stre": 0.01171639335962505, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 23.84, "spin": null}, "coeff": 84.1}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.43, "spin": null}, "coeff": 15.7}], "moments_columns": [{"electric_dipole": [0.0, -0.128598, 0.0], "magnetic_dipole": [-0.0004, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.470908, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.849229], [0.0, 0.849229, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.19017104447457, "osc_stre": 1.322093436779737e-05, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.43, "spin": null}, "coeff": 84.2}, {"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 23.84, "spin": null}, "coeff": 15.8}], "moments_columns": [{"electric_dipole": [0.0, -0.004148, 0.0], "magnetic_dipole": [0.000726, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.507916, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.293245], [0.0, -0.293245, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.04759595633675, "osc_stre": 0.5283351564171556, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 30.18, "spin": null}, "coeff": 99.5}], "moments_columns": [{"electric_dipole": [0.0, -0.782236, 0.0], "magnetic_dipole": [-0.002177, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.521387, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.301023], [0.0, 0.301023, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.60378402954451, "osc_stre": 0.07031188043212847, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.73, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.43, "spin": null}, "coeff": 99.4}], "moments_columns": [{"electric_dipole": [0.0, 0.246271, 0.0], "magnetic_dipole": [0.001222, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.064059, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.036984], [0.0, -0.036984, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -73.68641638147722, "osc_stre": 0.06977185351902157, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 8, "irrep": "a1", "energy": 67.42, "spin": null}, "coeff": 91.9}], "moments_columns": [{"electric_dipole": [0.0, 0.198492, 0.0], "magnetic_dipole": [0.00086, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.129525, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.074781], [0.0, -0.074781, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -73.58441359465229, "osc_stre": 1.097635048339084, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 3, "irrep": "b2", "energy": 68.78, "spin": null}, "coeff": 91.5}], "moments_columns": [{"electric_dipole": [0.0, 0.772592, 0.0], "magnetic_dipole": [0.003076, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.272536, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.734699], [0.0, -0.734699, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -73.43590456148269, "osc_stre": 0.329142159689104, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 67.89, "spin": null}, "coeff": 95.3}], "moments_columns": [{"electric_dipole": [0.0, 0.412122, 0.0], "magnetic_dipole": [0.001174, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.342122, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.197524], [0.0, -0.197524, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -73.3375243155598, "osc_stre": 0.4461778017927067, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 9, "irrep": "a1", "energy": 77.84, "spin": null}, "coeff": 97.4}], "moments_columns": [{"electric_dipole": [0.0, 0.471911, 0.0], "magnetic_dipole": [0.002568, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.789821, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.456004], [0.0, -0.456004, 0.0]]}}]}]}}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.60378908], "center_of_charge": [0.0, 0.0, -0.50790525], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.38395982917561094], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:53.038000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:53.105000"}, "cpu_time": 0.08, "wall_time": 0.08}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "escf"}, "cosmo": null, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 3.3e-11, "thize": 1e-05, "thime": 5}, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c2v", "n_reps": 4, "reps": ["a1", "a2", "b1", "b2"]}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "EscfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "escf": {"@module": "turbomoleio.output.data", "@class": "EscfData", "@version": "1.4.0", "calc_type": "RPA TRIPLET-EXCITATION", "iterations": {"@module": "turbomoleio.output.data", "@class": "EscfIterationData", "@version": "1.4.0", "steps": [[["a1", 0, 0.1246563858361231], ["a2", 9, 8.608665351263941e-15], ["b1", 0, 0.09169584877247045], ["b2", 10, 7.529877046169302e-14]], [["a1", 10, 6.93256582877663e-14], ["a2", 9, 8.608665351263941e-15], ["b1", 10, 1.317134212338985e-13], ["b2", 10, 7.529877046169302e-14]]], "converged": true}, "residuum_convergence_criterium": 1e-05, "n_occupied_orbitals": 5, "orbital_characterization": "scfconv=7", "max_davidson_iter": 35, "machine_precision": 2.22e-16, "max_core_mem": 500.0, "max_cao_basis_vectors": 155298, "max_treated_vectors": 58, "irrep_data": {"a1": {"tensor_space_dim": 24, "n_roots": 10}, "a2": {"tensor_space_dim": 9, "n_roots": 9}, "b1": {"tensor_space_dim": 19, "n_roots": 10}, "b2": {"tensor_space_dim": 13, "n_roots": 10}}, "gs_tot_en": -76.34276215283, "excitations": {"a1": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -76.01814280217462, "osc_stre": 0.131530336012029, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 0.92, "spin": null}, "coeff": 99.6}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.779599], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.3173780000000002, "anisotropy": 1.135144, "moment": [[-1.163535, 0.0, 0.0], [0.0, -0.266501, 0.0], [0.0, 0.0, 0.112659]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.79247497984986, "osc_stre": 0.1746482512054286, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 2, "irrep": "b1", "energy": 3.09, "spin": null}, "coeff": 98.8}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.689975], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -3.253908, "anisotropy": 1.972884, "moment": [[-2.393708, 0.0, 0.0], [0.0, -0.540425, 0.0], [0.0, 0.0, -0.319774]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.45377839348983, "osc_stre": 0.09003360986415489, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 17.22, "spin": null}, "coeff": 59.4}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.73, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 0.92, "spin": null}, "coeff": 25.4}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 14.81, "spin": null}, "coeff": 12.3}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.389763], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.2000899999999999, "anisotropy": 0.86734, "moment": [[-0.971866, 0.0, 0.0], [0.0, -0.188362, 0.0], [0.0, 0.0, -0.039864]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.41511059309727, "osc_stre": 0.004173531449601236, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.73, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 0.92, "spin": null}, "coeff": 70.9}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 17.22, "spin": null}, "coeff": 24.8}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.08215], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -2.323494, "anisotropy": 0.200524, "moment": [[-0.762451, 0.0, 0.0], [0.0, -0.665219, 0.0], [0.0, 0.0, -0.895823]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.36980715353367, "osc_stre": 0.2847371708057332, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 14.81, "spin": null}, "coeff": 84.2}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 17.22, "spin": null}, "coeff": 14.9}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.662554], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.5696059999999998, "anisotropy": 0.243201, "moment": [[-0.451624, 0.0, 0.0], [0.0, -0.433003, 0.0], [0.0, 0.0, -0.684979]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.33771745124217, "osc_stre": 0.007334372029490708, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.43, "spin": null}, "coeff": 92.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.104625], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 3.31386, "anisotropy": 1.162409, "moment": [[0.512332, 0.0, 0.0], [0.0, 1.833539, 0.0], [0.0, 0.0, 0.967987]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.23589514924299, "osc_stre": 0.05347307280450763, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 23.84, "spin": null}, "coeff": 94.5}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.269194], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 2.392602, "anisotropy": 1.622521, "moment": [[0.279264, 0.0, 0.0], [0.0, 0.234433, 0.0], [0.0, 0.0, 1.878905]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.95374346141901, "osc_stre": 0.04800102491116554, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 30.18, "spin": null}, "coeff": 99.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.227676], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.8170080000000001, "anisotropy": 0.404219, "moment": [[0.541506, 0.0, 0.0], [0.0, 0.126581, 0.0], [0.0, 0.0, 0.148921]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.90815193168334, "osc_stre": 0.04441542975834301, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 95.8}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.215499], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.219179, "anisotropy": 0.561412, "moment": [[-0.778137, 0.0, 0.0], [0.0, -0.182893, 0.0], [0.0, 0.0, -0.25815]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.84167549668717, "osc_stre": 0.009475769591818995, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.73, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 17.22, "spin": null}, "coeff": 95.8}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.097308], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.301725, "anisotropy": 1.002965, "moment": [[0.712589, 0.0, 0.0], [0.0, -0.438653, 0.0], [0.0, 0.0, 0.027787]]}}]}], "a2": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -76.00773495089386, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 2, "irrep": "b1", "energy": 3.09, "spin": null}, "coeff": 99.9}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.001047], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.489565, "moment": [[0.0, 0.282651, 0.0], [0.282651, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.57800775201726, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 14.81, "spin": null}, "coeff": 99.9}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.001275], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.808847, "moment": [[0.0, -0.466988, 0.0], [-0.466988, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.12852344750229, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 93.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -5.5e-05], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.038029, "moment": [[0.0, -0.599307, 0.0], [-0.599307, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.02168560537305, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.43, "spin": null}, "coeff": 93.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000574], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.748065, "moment": [[0.0, -0.431896, 0.0], [-0.431896, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -73.58585691320849, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 67.89, "spin": null}, "coeff": 97.7}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000513], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.272673, "moment": [[0.0, 0.157428, 0.0], [0.157428, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -73.36492775170942, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 3, "irrep": "b2", "energy": 68.78, "spin": null}, "coeff": 96.7}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000644], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.191369, "moment": [[0.0, -0.110487, 0.0], [-0.110487, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -73.13303640365078, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 5, "irrep": "b1", "energy": 81.81, "spin": null}, "coeff": 97.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000114], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.414108, "moment": [[0.0, 0.239086, 0.0], [0.239086, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -73.00678616223327, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.73, "spin": null}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 67.89, "spin": null}, "coeff": 99.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000687], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.793024, "moment": [[0.0, -0.457853, 0.0], [-0.457853, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.10040030791956, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "a1", "energy": -510.23, "spin": null}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 67.89, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 3e-06], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.026691, "moment": [[0.0, 0.01541, 0.0], [0.01541, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}], "b1": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.94200003712237, "osc_stre": 0.2268250491620435, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 2, "irrep": "b1", "energy": 3.09, "spin": null}, "coeff": 97.4}], "moments_columns": [{"electric_dipole": [0.921399, 0.0, 0.0], "magnetic_dipole": [0.0, -0.001741, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.645836, "moment": [[0.0, 0.0, 0.372873], [0.0, 0.0, 0.0], [0.372873, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.85574261230245, "osc_stre": 0.2779072631410571, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 0.92, "spin": null}, "coeff": 97.3}], "moments_columns": [{"electric_dipole": [-0.925172, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000309, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.552171, "moment": [[0.0, 0.0, -0.318796], [0.0, 0.0, 0.0], [-0.318796, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.52552985798222, "osc_stre": 0.3574179911047686, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 14.81, "spin": null}, "coeff": 98.5}], "moments_columns": [{"electric_dipole": [-0.809955, 0.0, 0.0], "magnetic_dipole": [0.0, 0.002862, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.964438, "moment": [[0.0, 0.0, 0.556819], [0.0, 0.0, 0.0], [0.556819, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.3449616349012, "osc_stre": 0.0845535363960364, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.73, "spin": null}, "virt_orb": {"index": 2, "irrep": "b1", "energy": 3.09, "spin": null}, "coeff": 91.9}], "moments_columns": [{"electric_dipole": [0.356525, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000818, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.036851, "moment": [[0.0, 0.0, 0.598626], [0.0, 0.0, 0.0], [0.598626, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.28764344527423, "osc_stre": 0.2203471621647731, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 17.22, "spin": null}, "coeff": 90.3}], "moments_columns": [{"electric_dipole": [-0.559691, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000368, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.37137, "moment": [[0.0, 0.0, -0.214411], [0.0, 0.0, 0.0], [-0.214411, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.05954396990042, "osc_stre": 0.1708504720058681, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 79.2}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 23.84, "spin": null}, "coeff": 20.6}], "moments_columns": [{"electric_dipole": [0.446893, 0.0, 0.0], "magnetic_dipole": [0.0, -0.001616, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.162541, "moment": [[0.0, 0.0, -0.671194], [0.0, 0.0, 0.0], [-0.671194, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.99994903810952, "osc_stre": 0.005888799707835487, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 23.84, "spin": null}, "coeff": 79.1}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 20.5}], "moments_columns": [{"electric_dipole": [-0.081106, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000724, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.388743, "moment": [[0.0, 0.0, 0.224441], [0.0, 0.0, 0.0], [0.224441, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.91985519664354, "osc_stre": 0.001395119347167563, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.73, "spin": null}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 14.81, "spin": null}, "coeff": 98.8}], "moments_columns": [{"electric_dipole": [-0.03835, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000984, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.178313, "moment": [[0.0, 0.0, -0.680299], [0.0, 0.0, 0.0], [-0.680299, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.7912012138837, "osc_stre": 0.03148742768411416, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 30.18, "spin": null}, "coeff": 99.2}], "moments_columns": [{"electric_dipole": [-0.174474, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000427, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.518061, "moment": [[0.0, 0.0, -0.299103], [0.0, 0.0, 0.0], [-0.299103, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.44711165307984, "osc_stre": 0.09288701022831601, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.73, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 99.2}], "moments_columns": [{"electric_dipole": [-0.271109, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000976, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.657337, "moment": [[0.0, 0.0, 0.379514], [0.0, 0.0, 0.0], [0.379514, 0.0, 0.0]]}}]}], "b2": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -76.08864299819527, "osc_stre": 0.01444857068387753, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 0.92, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.292038, 0.0], "magnetic_dipole": [-0.000283, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.170782, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.098601], [0.0, -0.098601, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.49949046282374, "osc_stre": 0.1861405481018296, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 17.22, "spin": null}, "coeff": 99.8}], "moments_columns": [{"electric_dipole": [0.0, -0.575417, 0.0], "magnetic_dipole": [-0.001721, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.451339, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.260581], [0.0, 0.260581, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.28004630933411, "osc_stre": 0.01171639335961652, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 23.84, "spin": null}, "coeff": 84.1}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.43, "spin": null}, "coeff": 15.7}], "moments_columns": [{"electric_dipole": [0.0, -0.128598, 0.0], "magnetic_dipole": [-0.0004, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.470908, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.849229], [0.0, 0.849229, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.19017104447457, "osc_stre": 1.322093436769751e-05, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.43, "spin": null}, "coeff": 84.2}, {"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 23.84, "spin": null}, "coeff": 15.8}], "moments_columns": [{"electric_dipole": [0.0, -0.004148, 0.0], "magnetic_dipole": [0.000726, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.507916, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.293245], [0.0, -0.293245, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.04759595633675, "osc_stre": 0.5283351564170359, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 30.18, "spin": null}, "coeff": 99.5}], "moments_columns": [{"electric_dipole": [0.0, -0.782236, 0.0], "magnetic_dipole": [-0.002177, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.521387, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.301023], [0.0, 0.301023, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.60378402954451, "osc_stre": 0.07031188043212609, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.73, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.43, "spin": null}, "coeff": 99.4}], "moments_columns": [{"electric_dipole": [0.0, 0.246271, 0.0], "magnetic_dipole": [0.001222, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.064059, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.036984], [0.0, -0.036984, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -73.6864163814772, "osc_stre": 0.06977185351899136, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 8, "irrep": "a1", "energy": 67.42, "spin": null}, "coeff": 91.9}], "moments_columns": [{"electric_dipole": [0.0, 0.198492, 0.0], "magnetic_dipole": [0.00086, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.129525, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.074781], [0.0, -0.074781, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -73.58441359465228, "osc_stre": 1.097635048339057, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.43, "spin": null}, "virt_orb": {"index": 3, "irrep": "b2", "energy": 68.78, "spin": null}, "coeff": 91.5}], "moments_columns": [{"electric_dipole": [0.0, 0.772592, 0.0], "magnetic_dipole": [0.003076, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.272536, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.734699], [0.0, -0.734699, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -73.43590456148269, "osc_stre": 0.3291421596892113, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 67.89, "spin": null}, "coeff": 95.3}], "moments_columns": [{"electric_dipole": [0.0, 0.412122, 0.0], "magnetic_dipole": [0.001174, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.342122, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.197524], [0.0, -0.197524, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -73.3375243155597, "osc_stre": 0.4461778017926374, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 9, "irrep": "a1", "energy": 77.84, "spin": null}, "coeff": 97.4}], "moments_columns": [{"electric_dipole": [0.0, 0.471911, 0.0], "magnetic_dipole": [0.002568, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.789821, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.456004], [0.0, -0.456004, 0.0]]}}]}]}}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.60378908], "center_of_charge": [0.0, 0.0, -0.50790525], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.38395982917561094], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:50.668000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:50.766000"}, "cpu_time": 0.11, "wall_time": 0.11}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "escf"}, "cosmo": null, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 3.3e-11, "thize": 1e-05, "thime": 5}, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c2v", "n_reps": 4, "reps": ["a1", "a2", "b1", "b2"]}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_charged_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_charged_dscf.json index 6126011..c50e90f 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_charged_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_charged_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-55.874757903276, -56.018020182254, -56.068998169045, -56.090827142661, -56.097928615761, -56.099502635528, -56.099736824901, -56.099758574874, -56.099759655386, -56.09975970612, -56.099759718104, -56.099324005809], "first_index": 1, "n_steps": 12, "dampings": [1.0, 0.95, 0.8, 0.65, 0.5, 0.35, 0.2, 0.1, 0.1, 0.15, 0.2, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": false, "virtual_orbital_shift_limit": null, "orbital_characterization": "expanded", "restart_file": "alpha", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.09932400581, "kinetic_energy": 55.84931189309, "potential_energy": -111.9486358989, "virial_theorem": 1.9955434024, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": 1.0, "unrestricted_electrons": 1.0, "dipole_vector": [-0.0, 0.0, -0.120551], "dipole_norm": 0.1206, "quadrupole_tensor": [[-2.801724, 0.0, 0.0], [0.0, -2.801724, 0.0], [0.0, 0.0, -4.077475]], "quadrupole_trace": -9.680921999999999, "quadrupole_anisotropy": 1.275752}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.41644445], "center_of_charge": [-0.0, 0.0, 0.32736904], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706096924505], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.09624235365641504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.09624235365641504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.09624235365641504], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:54.310000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:54.352000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": true, "s2": {"s2": 0.7524152}}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-55.874757903276, -56.018020182254, -56.068998169045, -56.090827142661, -56.097928615761, -56.099502635528, -56.099736824901, -56.099758574874, -56.099759655386, -56.09975970612, -56.099759718104, -56.099324005809], "first_index": 1, "n_steps": 12, "dampings": [1.0, 0.95, 0.8, 0.65, 0.5, 0.35, 0.2, 0.1, 0.1, 0.15, 0.2, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": false, "virtual_orbital_shift_limit": null, "orbital_characterization": "expanded", "restart_file": "alpha", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.09932400581, "kinetic_energy": 55.84931189309, "potential_energy": -111.9486358989, "virial_theorem": 1.9955434024, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": 1.0, "unrestricted_electrons": 1.0, "dipole_vector": [-0.0, 0.0, -0.120551], "dipole_norm": 0.1206, "quadrupole_tensor": [[-2.801724, -0.0, 0.0], [-0.0, -2.801724, 0.0], [0.0, 0.0, -4.077475]], "quadrupole_trace": -9.680921999999999, "quadrupole_anisotropy": 1.275752}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.41644445], "center_of_charge": [-0.0, 0.0, 0.32736904], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706096924505], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.09624235365641504], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.09624235365641504], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.09624235365641504], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:52.859000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:52.924000"}, "cpu_time": 0.07, "wall_time": 0.07}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": true, "s2": {"s2": 0.7524152}}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_charged_escf.json b/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_charged_escf.json index 959f314..1282a5c 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_charged_escf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_charged_escf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "EscfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "escf": {"@module": "turbomoleio.output.data", "@class": "EscfData", "@version": "1.2.0", "calc_type": "RPA UHF-EXCITATION", "iterations": {"@module": "turbomoleio.output.data", "@class": "EscfIterationData", "@version": "1.2.0", "steps": [[["a1", 0, 0.4162797841650611], ["a2", 10, 3.740848743766961e-15], ["e", 0, 0.1550926000025411]], [["a1", 0, 0.004842990544372453], ["a2", 10, 3.740848743766961e-15], ["e", 0, 0.01320355791857552]], [["a1", 10, 1.002108277356515e-14], ["a2", 10, 3.740848743766961e-15], ["e", 2, 7.844338389156381e-05]], [["a1", 10, 1.002108277356515e-14], ["a2", 10, 3.740848743766961e-15], ["e", 10, 8.86384813845028e-06]]], "converged": true}, "residuum_convergence_criterium": 1e-05, "n_occupied_orbitals": 5, "orbital_characterization": "scfconv=7", "max_davidson_iter": 35, "machine_precision": 2.22e-16, "max_core_mem": 500.0, "max_cao_basis_vectors": 65015, "max_treated_vectors": 64, "irrep_data": {"a1": {"tensor_space_dim": 37, "n_roots": 10}, "a2": {"tensor_space_dim": 10, "n_roots": 10}, "e": {"tensor_space_dim": 46, "n_roots": 10}}, "gs_tot_en": -56.09932400581, "excitations": {"a1": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.62841694730992, "osc_stre": 0.03054502781533751, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -19.47, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -6.53, "spin": "alpha"}, "coeff": 97.7}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.311924], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.047511, "anisotropy": 0.203453, "moment": [[-0.083654, 0.0, 0.0], [0.0, -0.083654, 0.0], [0.0, 0.0, 0.119798]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.52796181773385, "osc_stre": 0.01901937776189864, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.83, "spin": "alpha"}, "coeff": 41.8}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.52, "spin": "beta"}, "coeff": 35.1}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -31.74, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "a1", "energy": -15.68, "spin": "beta"}, "coeff": 21.1}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.223454], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.178158, "anisotropy": 0.228701, "moment": [[0.016848, 0.0, 0.0], [0.0, 0.016848, 0.0], [0.0, 0.0, -0.211853]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.4968646127557, "osc_stre": 0.03370211301304727, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -31.74, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "a1", "energy": -15.68, "spin": "beta"}, "coeff": 73.0}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.52, "spin": "beta"}, "coeff": 19.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.289675], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.694335, "anisotropy": 0.122172, "moment": [[-0.19072, 0.0, 0.0], [0.0, -0.19072, 0.0], [0.0, 0.0, -0.312893]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.37091073872177, "osc_stre": 0.1758920971715396, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.83, "spin": "alpha"}, "coeff": 47.8}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.52, "spin": "beta"}, "coeff": 39.7}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -19.47, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 7.06, "spin": "alpha"}, "coeff": 4.3}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.601838], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 2.448924, "anisotropy": 1.649195, "moment": [[1.366039, 0.0, 0.0], [0.0, 1.366039, 0.0], [0.0, 0.0, -0.283156]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.18834965213599, "osc_stre": 0.005569235895649116, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.41, "spin": "beta"}, "coeff": 40.2}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.13, "spin": "alpha"}, "coeff": 33.9}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -31.74, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -6.23, "spin": "beta"}, "coeff": 16.3}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.095761], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.015483, "anisotropy": 0.239452, "moment": [[0.084979, 0.0, 0.0], [0.0, 0.084979, 0.0], [0.0, 0.0, -0.154473]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.17627714726106, "osc_stre": 0.007908388216321364, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -31.74, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -6.23, "spin": "beta"}, "coeff": 59.2}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.41, "spin": "beta"}, "coeff": 12.7}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.13, "spin": "alpha"}, "coeff": 11.1}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -32.83, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -6.53, "spin": "alpha"}, "coeff": 8.8}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.113365], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.208173, "anisotropy": 0.508332, "moment": [[0.238835, 0.0, 0.0], [0.0, 0.238835, 0.0], [0.0, 0.0, -0.269497]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.13393954846426, "osc_stre": 0.03111012963284527, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -32.83, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -6.53, "spin": "alpha"}, "coeff": 56.8}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -19.47, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 7.06, "spin": "alpha"}, "coeff": 40.9}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.21986], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.263916, "anisotropy": 1.025319, "moment": [[-0.253801, 0.0, 0.0], [0.0, -0.253801, 0.0], [0.0, 0.0, 0.771517]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.08447399378036, "osc_stre": 0.03791608214818796, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -19.47, "spin": "alpha"}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 8.64, "spin": "alpha"}, "coeff": 24.5}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.13, "spin": "alpha"}, "coeff": 19.4}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.41, "spin": "beta"}, "coeff": 19.3}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -19.47, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 7.06, "spin": "alpha"}, "coeff": 17.3}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -32.83, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -6.53, "spin": "alpha"}, "coeff": 11.3}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.236732], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 3.0365219999999997, "anisotropy": 0.548363, "moment": [[0.829387, 0.0, 0.0], [0.0, 0.829387, 0.0], [0.0, 0.0, 1.377749]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.06817457310086, "osc_stre": 0.1175429943947595, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -19.47, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 7.06, "spin": "alpha"}, "coeff": 22.7}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.13, "spin": "alpha"}, "coeff": 19.0}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.41, "spin": "beta"}, "coeff": 18.3}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -32.83, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -6.53, "spin": "alpha"}, "coeff": 12.5}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -31.74, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -6.23, "spin": "beta"}, "coeff": 10.7}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "e", "energy": 13.24, "spin": "beta"}, "coeff": 5.4}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "e", "energy": 12.72, "spin": "alpha"}, "coeff": 3.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.413507], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.996081, "anisotropy": 0.199284, "moment": [[0.398455, 0.0, 0.0], [0.0, 0.398455, 0.0], [0.0, 0.0, 0.199171]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.0555359681728, "osc_stre": 0.112371371651942, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -19.47, "spin": "alpha"}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 8.64, "spin": "alpha"}, "coeff": 70.4}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.13, "spin": "alpha"}, "coeff": 14.5}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.41, "spin": "beta"}, "coeff": 7.1}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.401853], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.516353, "anisotropy": 0.017979, "moment": [[-0.511444, 0.0, 0.0], [0.0, -0.511444, 0.0], [0.0, 0.0, -0.493465]]}}]}], "a2": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.45991463497803, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.52, "spin": "beta"}, "coeff": 93.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.001], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.45239449536271, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.83, "spin": "alpha"}, "coeff": 93.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.001661], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.13827275096786, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.41, "spin": "beta"}, "coeff": 77.6}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.13, "spin": "alpha"}, "coeff": 22.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000893], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.1236375349483, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.13, "spin": "alpha"}, "coeff": 77.6}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.41, "spin": "beta"}, "coeff": 22.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.002629], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -54.80847661994097, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "e", "energy": 12.72, "spin": "alpha"}, "coeff": 78.4}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "e", "energy": 13.24, "spin": "beta"}, "coeff": 21.6}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000161], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -54.80671588856737, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "e", "energy": 13.24, "spin": "beta"}, "coeff": 78.4}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "e", "energy": 12.72, "spin": "alpha"}, "coeff": 21.6}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000592], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -53.75899299904553, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "e", "energy": 41.97, "spin": "alpha"}, "coeff": 82.0}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 5, "irrep": "e", "energy": 43.55, "spin": "beta"}, "coeff": 17.6}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000544], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -53.70567912230002, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 5, "irrep": "e", "energy": 43.55, "spin": "beta"}, "coeff": 82.1}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "e", "energy": 41.97, "spin": "alpha"}, "coeff": 17.8}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.001533], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -53.2125157680408, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 6, "irrep": "e", "energy": 57.04, "spin": "alpha"}, "coeff": 78.2}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 6, "irrep": "e", "energy": 58.3, "spin": "beta"}, "coeff": 21.3}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -5.7e-05], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -53.1673222451793, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 6, "irrep": "e", "energy": 58.3, "spin": "beta"}, "coeff": 78.4}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 6, "irrep": "e", "energy": 57.04, "spin": "alpha"}, "coeff": 21.5}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 6e-06], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}], "e": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.88411844920921, "osc_stre": 2.995465276087989e-06, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "a1", "energy": -15.68, "spin": "beta"}, "coeff": 99.8}], "moments_columns": [{"electric_dipole": [0.003231, 0.0, 0.0], "magnetic_dipole": [0.0, -0.003247, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.902444, "moment": [[-0.0717, 0.0, 0.516069], [0.0, 0.0717, 0.0], [0.516069, 0.0, 0.0]]}}, {"electric_dipole": [0.0, 0.003231, 0.0], "magnetic_dipole": [0.003247, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.902444, "moment": [[0.0, 0.0717, 0.0], [0.0717, 0.0, 0.516069], [0.0, 0.516069, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.56496408708242, "osc_stre": 0.02474241909815214, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -19.47, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.83, "spin": "alpha"}, "coeff": 90.7}], "moments_columns": [{"electric_dipole": [0.186352, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000799, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.185326, "moment": [[0.069859, 0.0, -0.081045], [0.0, -0.069859, 0.0], [-0.081045, 0.0, 0.0]]}}, {"electric_dipole": [0.0, 0.186352, 0.0], "magnetic_dipole": [-0.000799, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.185326, "moment": [[0.0, -0.069859, 0.0], [-0.069859, 0.0, -0.081045], [0.0, -0.081045, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.54286013920587, "osc_stre": 0.01468724329394795, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -6.23, "spin": "beta"}, "coeff": 51.9}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -6.53, "spin": "alpha"}, "coeff": 34.8}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -19.47, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.83, "spin": "alpha"}, "coeff": 8.4}], "moments_columns": [{"electric_dipole": [-0.140696, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000218, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.184766, "moment": [[-0.097211, 0.0, 0.043925], [0.0, 0.097211, 0.0], [0.043925, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.140696, 0.0], "magnetic_dipole": [0.000218, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.184766, "moment": [[0.0, 0.097211, 0.0], [0.097211, 0.0, 0.043925], [0.0, 0.043925, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.50503309167255, "osc_stre": 0.2879990050707861, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -6.53, "spin": "alpha"}, "coeff": 55.7}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -6.23, "spin": "beta"}, "coeff": 41.4}], "moments_columns": [{"electric_dipole": [0.602874, 0.0, 0.0], "magnetic_dipole": [0.0, 0.00026, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.709565, "moment": [[0.400854, 0.0, -0.08452], [0.0, -0.400854, 0.0], [-0.08452, 0.0, 0.0]]}}, {"electric_dipole": [0.0, 0.602874, 0.0], "magnetic_dipole": [-0.00026, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.709565, "moment": [[0.0, -0.400854, 0.0], [-0.400854, 0.0, -0.08452], [0.0, -0.08452, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.48813489255647, "osc_stre": 0.01315741182335308, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.52, "spin": "beta"}, "coeff": 52.2}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.83, "spin": "alpha"}, "coeff": 40.0}], "moments_columns": [{"electric_dipole": [0.127066, 0.0, 0.0], "magnetic_dipole": [0.0, 9.1e-05, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.215752, "moment": [[0.117728, 0.0, -0.040699], [0.0, -0.117728, 0.0], [-0.040699, 0.0, 0.0]]}}, {"electric_dipole": [0.0, 0.127066, 0.0], "magnetic_dipole": [-9.1e-05, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.215752, "moment": [[0.0, -0.117728, 0.0], [-0.117728, 0.0, -0.040699], [0.0, -0.040699, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.43248966884085, "osc_stre": 0.4939488029881039, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.83, "spin": "alpha"}, "coeff": 56.2}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.52, "spin": "beta"}, "coeff": 40.8}], "moments_columns": [{"electric_dipole": [0.745354, 0.0, 0.0], "magnetic_dipole": [0.0, 0.00097, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.55116, "moment": [[0.883153, 0.0, -0.148573], [0.0, -0.883153, 0.0], [-0.148573, 0.0, 0.0]]}}, {"electric_dipole": [0.0, 0.745354, 0.0], "magnetic_dipole": [-0.00097, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.55116, "moment": [[0.0, -0.883153, 0.0], [-0.883153, 0.0, -0.148573], [0.0, -0.148573, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.23594860985066, "osc_stre": 0.0641653074318989, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -19.47, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.13, "spin": "alpha"}, "coeff": 96.8}], "moments_columns": [{"electric_dipole": [-0.236092, 0.0, 0.0], "magnetic_dipole": [0.0, -0.001232, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.036896, "moment": [[-0.200184, 0.0, -0.56419], [0.0, 0.200184, 0.0], [-0.56419, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.236092, 0.0], "magnetic_dipole": [0.001232, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.036896, "moment": [[0.0, 0.200184, 0.0], [0.200184, 0.0, -0.56419], [0.0, -0.56419, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.16179311246287, "osc_stre": 0.006405748256332315, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.41, "spin": "beta"}, "coeff": 49.7}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.13, "spin": "alpha"}, "coeff": 45.8}], "moments_columns": [{"electric_dipole": [-0.071585, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000196, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.101923, "moment": [[-0.01907, 0.0, -0.055669], [0.0, 0.01907, 0.0], [-0.055669, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.071585, 0.0], "magnetic_dipole": [0.000196, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.101923, "moment": [[0.0, 0.01907, 0.0], [0.01907, 0.0, -0.055669], [0.0, -0.055669, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.11655203410601, "osc_stre": 0.01150390709646947, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -31.74, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.52, "spin": "beta"}, "coeff": 73.5}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -32.83, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.83, "spin": "alpha"}, "coeff": 22.2}], "moments_columns": [{"electric_dipole": [0.093697, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000266, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.331232, "moment": [[0.158532, 0.0, -0.106954], [0.0, -0.158532, 0.0], [-0.106954, 0.0, 0.0]]}}, {"electric_dipole": [0.0, 0.093697, 0.0], "magnetic_dipole": [-0.000266, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.331232, "moment": [[0.0, -0.158532, 0.0], [-0.158532, 0.0, -0.106954], [0.0, -0.106954, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.07628702106707, "osc_stre": 0.6182874719829148, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.13, "spin": "alpha"}, "coeff": 36.4}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.41, "spin": "beta"}, "coeff": 33.7}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -32.83, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.83, "spin": "alpha"}, "coeff": 16.8}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 9.09, "spin": "beta"}, "coeff": 4.9}], "moments_columns": [{"electric_dipole": [-0.673256, 0.0, 0.0], "magnetic_dipole": [0.0, -0.001678, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.454538, "moment": [[0.191503, 0.0, 0.179428], [0.0, -0.191503, 0.0], [0.179428, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.673256, 0.0], "magnetic_dipole": [0.001678, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.454538, "moment": [[0.0, -0.191503, 0.0], [-0.191503, 0.0, 0.179428], [0.0, 0.179428, 0.0]]}}]}]}}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.41644445], "center_of_charge": [-0.0, 0.0, 0.32736904], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706096924505], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.09624235365641504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.09624235365641504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.09624235365641504], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:54.458000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:54.593000"}, "cpu_time": 0.15, "wall_time": 0.15}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "escf"}, "cosmo": null, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 3.3e-11, "thize": 1e-05, "thime": 5}, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "EscfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "escf": {"@module": "turbomoleio.output.data", "@class": "EscfData", "@version": "1.4.0", "calc_type": "RPA UHF-EXCITATION", "iterations": {"@module": "turbomoleio.output.data", "@class": "EscfIterationData", "@version": "1.4.0", "steps": [[["a1", 0, 0.4162797841650603], ["a2", 10, 3.142273245402363e-15], ["e", 0, 0.1550926000025287]], [["a1", 0, 0.00484299054437628], ["a2", 10, 3.142273245402363e-15], ["e", 0, 0.01320355791857602]], [["a1", 10, 1.340254627077317e-14], ["a2", 10, 3.142273245402363e-15], ["e", 2, 7.844338389166261e-05]], [["a1", 10, 1.340254627077317e-14], ["a2", 10, 3.142273245402363e-15], ["e", 10, 8.863848138823942e-06]]], "converged": true}, "residuum_convergence_criterium": 1e-05, "n_occupied_orbitals": 5, "orbital_characterization": "scfconv=7", "max_davidson_iter": 35, "machine_precision": 2.22e-16, "max_core_mem": 500.0, "max_cao_basis_vectors": 65015, "max_treated_vectors": 64, "irrep_data": {"a1": {"tensor_space_dim": 37, "n_roots": 10}, "a2": {"tensor_space_dim": 10, "n_roots": 10}, "e": {"tensor_space_dim": 46, "n_roots": 10}}, "gs_tot_en": -56.09932400581, "excitations": {"a1": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.62841694730992, "osc_stre": 0.03054502781533728, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -19.47, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -6.53, "spin": "alpha"}, "coeff": 97.7}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.311924], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.047511, "anisotropy": 0.203453, "moment": [[-0.083654, 0.0, 0.0], [0.0, -0.083654, 0.0], [0.0, 0.0, 0.119798]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.52796181773386, "osc_stre": 0.0190193777618962, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.83, "spin": "alpha"}, "coeff": 41.8}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.52, "spin": "beta"}, "coeff": 35.1}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -31.74, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "a1", "energy": -15.68, "spin": "beta"}, "coeff": 21.1}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.223454], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.178158, "anisotropy": 0.228701, "moment": [[0.016848, 0.0, 0.0], [0.0, 0.016848, 0.0], [0.0, 0.0, -0.211853]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.4968646127557, "osc_stre": 0.03370211301304743, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -31.74, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "a1", "energy": -15.68, "spin": "beta"}, "coeff": 73.0}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.52, "spin": "beta"}, "coeff": 19.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.289675], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.694335, "anisotropy": 0.122172, "moment": [[-0.19072, 0.0, 0.0], [0.0, -0.19072, 0.0], [0.0, 0.0, -0.312893]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.37091073872178, "osc_stre": 0.1758920971715453, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.83, "spin": "alpha"}, "coeff": 47.8}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.52, "spin": "beta"}, "coeff": 39.7}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -19.47, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 7.06, "spin": "alpha"}, "coeff": 4.3}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.601838], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 2.448924, "anisotropy": 1.649195, "moment": [[1.366039, 0.0, 0.0], [0.0, 1.366039, 0.0], [0.0, 0.0, -0.283156]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.18834965213599, "osc_stre": 0.005569235895647754, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.41, "spin": "beta"}, "coeff": 40.2}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.13, "spin": "alpha"}, "coeff": 33.9}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -31.74, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -6.23, "spin": "beta"}, "coeff": 16.3}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.095761], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.015483, "anisotropy": 0.239452, "moment": [[0.084979, 0.0, 0.0], [0.0, 0.084979, 0.0], [0.0, 0.0, -0.154473]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.17627714726106, "osc_stre": 0.007908388216316774, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -31.74, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -6.23, "spin": "beta"}, "coeff": 59.2}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.41, "spin": "beta"}, "coeff": 12.7}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.13, "spin": "alpha"}, "coeff": 11.1}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -32.83, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -6.53, "spin": "alpha"}, "coeff": 8.8}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.113365], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.208173, "anisotropy": 0.508332, "moment": [[0.238835, 0.0, 0.0], [0.0, 0.238835, 0.0], [0.0, 0.0, -0.269497]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.13393954846426, "osc_stre": 0.03111012963284249, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -32.83, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -6.53, "spin": "alpha"}, "coeff": 56.8}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -19.47, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 7.06, "spin": "alpha"}, "coeff": 40.9}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.21986], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.263916, "anisotropy": 1.025319, "moment": [[-0.253801, 0.0, 0.0], [0.0, -0.253801, 0.0], [0.0, 0.0, 0.771517]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.08447399378036, "osc_stre": 0.03791608214818171, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -19.47, "spin": "alpha"}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 8.64, "spin": "alpha"}, "coeff": 24.5}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.13, "spin": "alpha"}, "coeff": 19.4}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.41, "spin": "beta"}, "coeff": 19.3}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -19.47, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 7.06, "spin": "alpha"}, "coeff": 17.3}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -32.83, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -6.53, "spin": "alpha"}, "coeff": 11.3}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.236732], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 3.0365219999999997, "anisotropy": 0.548363, "moment": [[0.829387, 0.0, 0.0], [0.0, 0.829387, 0.0], [0.0, 0.0, 1.377749]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.06817457310087, "osc_stre": 0.11754299439477, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -19.47, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 7.06, "spin": "alpha"}, "coeff": 22.7}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.13, "spin": "alpha"}, "coeff": 19.0}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.41, "spin": "beta"}, "coeff": 18.3}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -32.83, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -6.53, "spin": "alpha"}, "coeff": 12.5}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -31.74, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -6.23, "spin": "beta"}, "coeff": 10.7}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "e", "energy": 13.24, "spin": "beta"}, "coeff": 5.4}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "e", "energy": 12.72, "spin": "alpha"}, "coeff": 3.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.413507], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.996081, "anisotropy": 0.199284, "moment": [[0.398455, 0.0, 0.0], [0.0, 0.398455, 0.0], [0.0, 0.0, 0.199171]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.0555359681728, "osc_stre": 0.1123713716519477, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -19.47, "spin": "alpha"}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 8.64, "spin": "alpha"}, "coeff": 70.4}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.13, "spin": "alpha"}, "coeff": 14.5}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.41, "spin": "beta"}, "coeff": 7.1}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.401853], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.516353, "anisotropy": 0.017979, "moment": [[-0.511444, 0.0, 0.0], [0.0, -0.511444, 0.0], [0.0, 0.0, -0.493465]]}}]}], "a2": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.45991463497804, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.52, "spin": "beta"}, "coeff": 93.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.001], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.45239449536271, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.83, "spin": "alpha"}, "coeff": 93.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.001661], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.13827275096786, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.41, "spin": "beta"}, "coeff": 77.6}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.13, "spin": "alpha"}, "coeff": 22.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000893], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.1236375349483, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.13, "spin": "alpha"}, "coeff": 77.6}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.41, "spin": "beta"}, "coeff": 22.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.002629], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -54.80847661994098, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "e", "energy": 12.72, "spin": "alpha"}, "coeff": 78.4}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "e", "energy": 13.24, "spin": "beta"}, "coeff": 21.6}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000161], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -54.80671588856738, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "e", "energy": 13.24, "spin": "beta"}, "coeff": 78.4}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "e", "energy": 12.72, "spin": "alpha"}, "coeff": 21.6}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000592], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -53.75899299904553, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "e", "energy": 41.97, "spin": "alpha"}, "coeff": 82.0}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 5, "irrep": "e", "energy": 43.55, "spin": "beta"}, "coeff": 17.6}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000544], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -53.70567912230002, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 5, "irrep": "e", "energy": 43.55, "spin": "beta"}, "coeff": 82.1}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 5, "irrep": "e", "energy": 41.97, "spin": "alpha"}, "coeff": 17.8}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.001533], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -53.2125157680408, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 6, "irrep": "e", "energy": 57.04, "spin": "alpha"}, "coeff": 78.2}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 6, "irrep": "e", "energy": 58.3, "spin": "beta"}, "coeff": 21.3}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -5.7e-05], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -53.1673222451793, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 6, "irrep": "e", "energy": 58.3, "spin": "beta"}, "coeff": 78.4}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 6, "irrep": "e", "energy": 57.04, "spin": "alpha"}, "coeff": 21.5}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 6e-06], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}], "e": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.88411844920921, "osc_stre": 2.995465276092345e-06, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "a1", "energy": -15.68, "spin": "beta"}, "coeff": 99.8}], "moments_columns": [{"electric_dipole": [0.003231, 0.0, 0.0], "magnetic_dipole": [0.0, -0.003247, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.902444, "moment": [[-0.0717, 0.0, 0.516069], [0.0, 0.0717, 0.0], [0.516069, 0.0, 0.0]]}}, {"electric_dipole": [0.0, 0.003231, 0.0], "magnetic_dipole": [0.003247, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.902444, "moment": [[0.0, 0.0717, 0.0], [0.0717, 0.0, 0.516069], [0.0, 0.516069, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.56496408708242, "osc_stre": 0.02474241909814451, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -19.47, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.83, "spin": "alpha"}, "coeff": 90.7}], "moments_columns": [{"electric_dipole": [0.186352, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000799, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.185326, "moment": [[0.069859, 0.0, -0.081045], [0.0, -0.069859, 0.0], [-0.081045, 0.0, 0.0]]}}, {"electric_dipole": [0.0, 0.186352, 0.0], "magnetic_dipole": [-0.000799, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.185326, "moment": [[0.0, -0.069859, 0.0], [-0.069859, 0.0, -0.081045], [0.0, -0.081045, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.54286013920587, "osc_stre": 0.01468724329395788, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -6.23, "spin": "beta"}, "coeff": 51.9}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -6.53, "spin": "alpha"}, "coeff": 34.8}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -19.47, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.83, "spin": "alpha"}, "coeff": 8.4}], "moments_columns": [{"electric_dipole": [-0.140696, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000218, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.184766, "moment": [[-0.097211, 0.0, 0.043925], [0.0, 0.097211, 0.0], [0.043925, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.140696, 0.0], "magnetic_dipole": [0.000218, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.184766, "moment": [[0.0, 0.097211, 0.0], [0.097211, 0.0, 0.043925], [0.0, 0.043925, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.50503309167255, "osc_stre": 0.2879990050707923, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -6.53, "spin": "alpha"}, "coeff": 55.7}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 4, "irrep": "a1", "energy": -6.23, "spin": "beta"}, "coeff": 41.4}], "moments_columns": [{"electric_dipole": [0.602874, 0.0, 0.0], "magnetic_dipole": [0.0, 0.00026, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.709565, "moment": [[0.400854, 0.0, -0.08452], [0.0, -0.400854, 0.0], [-0.08452, 0.0, 0.0]]}}, {"electric_dipole": [0.0, 0.602874, 0.0], "magnetic_dipole": [-0.00026, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.709565, "moment": [[0.0, -0.400854, 0.0], [-0.400854, 0.0, -0.08452], [0.0, -0.08452, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.48813489255647, "osc_stre": 0.01315741182337279, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.52, "spin": "beta"}, "coeff": 52.2}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.83, "spin": "alpha"}, "coeff": 40.0}], "moments_columns": [{"electric_dipole": [0.127066, 0.0, 0.0], "magnetic_dipole": [0.0, 9.1e-05, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.215752, "moment": [[0.117728, 0.0, -0.040699], [0.0, -0.117728, 0.0], [-0.040699, 0.0, 0.0]]}}, {"electric_dipole": [0.0, 0.127066, 0.0], "magnetic_dipole": [-9.1e-05, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.215752, "moment": [[0.0, -0.117728, 0.0], [-0.117728, 0.0, -0.040699], [0.0, -0.040699, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.43248966884086, "osc_stre": 0.493948802988137, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.83, "spin": "alpha"}, "coeff": 56.2}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.52, "spin": "beta"}, "coeff": 40.8}], "moments_columns": [{"electric_dipole": [0.745354, 0.0, 0.0], "magnetic_dipole": [0.0, 0.00097, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.55116, "moment": [[0.883153, 0.0, -0.148573], [0.0, -0.883153, 0.0], [-0.148573, 0.0, 0.0]]}}, {"electric_dipole": [0.0, 0.745354, 0.0], "magnetic_dipole": [-0.00097, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.55116, "moment": [[0.0, -0.883153, 0.0], [-0.883153, 0.0, -0.148573], [0.0, -0.148573, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.23594860985066, "osc_stre": 0.06416530743190062, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -19.47, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.13, "spin": "alpha"}, "coeff": 96.8}], "moments_columns": [{"electric_dipole": [-0.236092, 0.0, 0.0], "magnetic_dipole": [0.0, -0.001232, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.036896, "moment": [[-0.200184, 0.0, -0.56419], [0.0, 0.200184, 0.0], [-0.56419, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.236092, 0.0], "magnetic_dipole": [0.001232, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.036896, "moment": [[0.0, 0.200184, 0.0], [0.200184, 0.0, -0.56419], [0.0, -0.56419, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.16179311246287, "osc_stre": 0.006405748256332587, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.41, "spin": "beta"}, "coeff": 49.7}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.13, "spin": "alpha"}, "coeff": 45.8}], "moments_columns": [{"electric_dipole": [-0.071585, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000196, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.101923, "moment": [[-0.01907, 0.0, -0.055669], [0.0, 0.01907, 0.0], [-0.055669, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.071585, 0.0], "magnetic_dipole": [0.000196, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.101923, "moment": [[0.0, 0.01907, 0.0], [0.01907, 0.0, -0.055669], [0.0, -0.055669, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.11655203410601, "osc_stre": 0.01150390709647568, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -31.74, "spin": "beta"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.52, "spin": "beta"}, "coeff": 73.5}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -32.83, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.83, "spin": "alpha"}, "coeff": 22.2}], "moments_columns": [{"electric_dipole": [0.093697, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000266, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.331232, "moment": [[0.158532, 0.0, -0.106954], [0.0, -0.158532, 0.0], [-0.106954, 0.0, 0.0]]}}, {"electric_dipole": [0.0, 0.093697, 0.0], "magnetic_dipole": [-0.000266, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.331232, "moment": [[0.0, -0.158532, 0.0], [-0.158532, 0.0, -0.106954], [0.0, -0.106954, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.07628702106707, "osc_stre": 0.6182874719829637, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -22.47, "spin": "alpha"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.13, "spin": "alpha"}, "coeff": 36.4}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 3, "irrep": "e", "energy": 4.41, "spin": "beta"}, "coeff": 33.7}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -32.83, "spin": "alpha"}, "virt_orb": {"index": 2, "irrep": "e", "energy": -4.83, "spin": "alpha"}, "coeff": 16.8}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -21.98, "spin": "beta"}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 9.09, "spin": "beta"}, "coeff": 4.9}], "moments_columns": [{"electric_dipole": [-0.673256, 0.0, 0.0], "magnetic_dipole": [0.0, -0.001678, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.454538, "moment": [[0.191503, 0.0, 0.179428], [0.0, -0.191503, 0.0], [0.179428, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.673256, 0.0], "magnetic_dipole": [0.001678, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.454538, "moment": [[0.0, -0.191503, 0.0], [-0.191503, 0.0, 0.179428], [0.0, 0.179428, 0.0]]}}]}]}}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.41644445], "center_of_charge": [-0.0, 0.0, 0.32736904], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706096924505], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.09624235365641504], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.09624235365641504], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.09624235365641504], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:53.139000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:53.409000"}, "cpu_time": 0.28, "wall_time": 0.28}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "escf"}, "cosmo": null, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 3.3e-11, "thize": 1e-05, "thime": 5}, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_set_dict_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_set_dict_dscf.json index 62c28fb..0704b40 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_set_dict_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_set_dict_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-56.321601056514, -56.472819525478, -56.491696141354, -56.494380845537, -56.495001530423, -56.495016942941, -56.495017450803, -56.495017454864, -56.494404514433], "first_index": 1, "n_steps": 9, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.49440451443, "kinetic_energy": 56.1168149006, "potential_energy": -112.61121941503, "virial_theorem": 1.99331633607, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, 0.0, -0.736361], "dipole_norm": 0.7364, "quadrupole_tensor": [[-4.59729, -0.0, -0.0], [-0.0, -4.59729, 0.0], [-0.0, 0.0, -6.949348]], "quadrupole_trace": -16.143926999999998, "quadrupole_anisotropy": 2.352058}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, 0.41644445], "center_of_charge": [0.0, 0.0, 0.32736904], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706096924505], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.09624235365641504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.09624235365641504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.09624235365641504], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def2-SV(P)", "h": "def2-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:54.870000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:54.900000"}, "cpu_time": 0.03, "wall_time": 0.03}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-56.321601056514, -56.472819525478, -56.491696141354, -56.494380845537, -56.495001530423, -56.495016942941, -56.495017450803, -56.495017454864, -56.494404514433], "first_index": 1, "n_steps": 9, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.49440451443, "kinetic_energy": 56.1168149006, "potential_energy": -112.61121941503, "virial_theorem": 1.99331633607, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, 0.0, -0.736361], "dipole_norm": 0.7364, "quadrupole_tensor": [[-4.59729, -0.0, -0.0], [-0.0, -4.59729, 0.0], [-0.0, 0.0, -6.949348]], "quadrupole_trace": -16.143926999999998, "quadrupole_anisotropy": 2.352058}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, 0.41644445], "center_of_charge": [0.0, 0.0, 0.32736904], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706096924505], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.09624235365641504], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.09624235365641504], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.09624235365641504], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def2-SV(P)", "h": "def2-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:53.831000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:53.876000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_std_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_std_dscf.json index 0910e72..0ca9577 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_std_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_std_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-56.320579089951, -56.471935211386, -56.490664529945, -56.493371063582, -56.494110245537, -56.494128905565, -56.494129407285, -56.494129411442, -56.494400272265], "first_index": 1, "n_steps": 9, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.49440027226, "kinetic_energy": 56.11824392336, "potential_energy": -112.61264419562, "virial_theorem": 1.9933417056, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, -0.0, -0.736921], "dipole_norm": 0.7369, "quadrupole_tensor": [[-4.598918, 0.0, 0.000189], [0.0, -4.598674, 0.0], [0.000189, 0.0, -6.333781]], "quadrupole_trace": -15.531372000000001, "quadrupole_anisotropy": 1.734985}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:52.278000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:52.354000"}, "cpu_time": 0.07, "wall_time": 0.08}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-56.320579089951, -56.471935211386, -56.490664529945, -56.493371063582, -56.494110245537, -56.494128905565, -56.494129407285, -56.494129411442, -56.494400272265], "first_index": 1, "n_steps": 9, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.49440027226, "kinetic_energy": 56.11824392336, "potential_energy": -112.61264419562, "virial_theorem": 1.9933417056, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, -0.0, -0.736921], "dipole_norm": 0.7369, "quadrupole_tensor": [[-4.598918, 0.0, 0.000189], [0.0, -4.598674, 0.0], [0.000189, 0.0, -6.333781]], "quadrupole_trace": -15.531372000000001, "quadrupole_anisotropy": 1.734985}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:49.566000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:49.673000"}, "cpu_time": 0.12, "wall_time": 0.12}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_std_escf.json b/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_std_escf.json index cdeefd2..9eeb63d 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_std_escf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_std_escf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "EscfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "escf": {"@module": "turbomoleio.output.data", "@class": "EscfData", "@version": "1.2.0", "calc_type": "RPA SINGLET-EXCITATION", "iterations": {"@module": "turbomoleio.output.data", "@class": "EscfIterationData", "@version": "1.2.0", "steps": [[["a", 0, 0.1022654759296663]], [["a", 0, 0.01435942855688939]], [["a", 1, 0.0007243063343645757]], [["a", 7, 3.149459332268324e-05]], [["a", 8, 9.27506481157875e-06]]], "converged": true}, "residuum_convergence_criterium": 1e-05, "n_occupied_orbitals": 5, "orbital_characterization": "scfconv=7", "max_davidson_iter": 35, "machine_precision": 2.22e-16, "max_core_mem": 500.0, "max_cao_basis_vectors": 130031, "max_treated_vectors": 16, "irrep_data": {"a": {"tensor_space_dim": 75, "n_roots": 8}}, "gs_tot_en": -56.49440027226, "excitations": {"a": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -56.24487039982669, "osc_stre": 0.0367813654842686, "rot_stre": 6.828808783260597e-18, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -5.46, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 1.16, "spin": null}, "coeff": 99.8}], "moments_columns": [{"electric_dipole": [0.000381, -0.0, -0.470217], "magnetic_dipole": [0.0, 1e-06, -0.0], "electric_quadrupole": {"trace": 0.8895, "anisotropy": 0.008466, "moment": [[0.293849, 0.0, -0.000802], [0.0, 0.293586, 0.0], [-0.000802, 0.0, 0.302065]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -56.15897401567194, "osc_stre": 0.02972725474063271, "rot_stre": -1.694039143099191e-17, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -5.46, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.42, "spin": null}, "coeff": 99.7}], "moments_columns": [{"electric_dipole": [0.364607, 0.0, 8e-06], "magnetic_dipole": [-0.0, 0.00102, 0.0], "electric_quadrupole": {"trace": 0.001293, "anisotropy": 0.881429, "moment": [[0.192461, -0.0, -0.471346], [-0.0, -0.191234, -0.0], [-0.471346, -0.0, 6.8e-05]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -56.15886678002669, "osc_stre": 0.02967835653722049, "rot_stre": -3.438769061515914e-17, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -5.46, "spin": null}, "virt_orb": {"index": 8, "irrep": "a", "energy": 3.43, "spin": null}, "coeff": 99.7}], "moments_columns": [{"electric_dipole": [-0.0, 0.364248, -0.0], "magnetic_dipole": [-0.00102, -0.0, 1e-06], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.881093, "moment": [[-0.0, -0.191038, 0.0], [-0.191038, 0.0, -0.471465], [0.0, -0.471465, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -56.03132400147955, "osc_stre": 0.1752544409789681, "rot_stre": 2.906200459864775e-16, "dominant_contributions": [{"occ_orb": {"index": 4, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 1.16, "spin": null}, "coeff": 99.3}], "moments_columns": [{"electric_dipole": [0.753449, 0.0, 3.2e-05], "magnetic_dipole": [0.0, -0.000431, 0.0], "electric_quadrupole": {"trace": 0.00246, "anisotropy": 1.288168, "moment": [[0.560611, -0.0, -0.489853], [-0.0, -0.558621, -0.0], [-0.489853, -0.0, 0.00047]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -56.03129306892964, "osc_stre": 0.1749856681394129, "rot_stre": 7.935708227980159e-17, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 1.16, "spin": null}, "coeff": 99.3}], "moments_columns": [{"electric_dipole": [0.0, -0.752846, 0.0], "magnetic_dipole": [-0.000431, -0.0, -1e-06], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.285563, "moment": [[0.0, 0.558058, -0.0], [0.558058, -0.0, 0.489348], [-0.0, 0.489348, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.95850733355765, "osc_stre": 2.456799178422922e-06, "rot_stre": -2.260298686731727e-18, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.42, "spin": null}, "coeff": 50.3}, {"occ_orb": {"index": 4, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 8, "irrep": "a", "energy": 3.43, "spin": null}, "coeff": 49.7}], "moments_columns": [{"electric_dipole": [0.0, 0.002622, 0.0], "magnetic_dipole": [-0.0, 0.0, -0.001726], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.007011, "moment": [[0.0, -0.003502, -0.0], [-0.003502, -0.0, -0.00203], [-0.0, -0.00203, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.94779058266618, "osc_stre": 0.1916312595765989, "rot_stre": -2.517249995515907e-16, "dominant_contributions": [{"occ_orb": {"index": 4, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.42, "spin": null}, "coeff": 49.4}, {"occ_orb": {"index": 3, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 8, "irrep": "a", "energy": 3.43, "spin": null}, "coeff": 49.1}], "moments_columns": [{"electric_dipole": [0.72517, 0.0, -0.000965], "magnetic_dipole": [-0.0, 8.5e-05, 0.0], "electric_quadrupole": {"trace": 0.007935000000000001, "anisotropy": 2.125227, "moment": [[1.108646, -0.0, -0.533003], [-0.0, -1.101726, -0.0], [-0.533003, -0.0, 0.001016]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.9477697627869, "osc_stre": 0.1920384153924991, "rot_stre": -1.003730058636955e-16, "dominant_contributions": [{"occ_orb": {"index": 4, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 8, "irrep": "a", "energy": 3.43, "spin": null}, "coeff": 49.5}, {"occ_orb": {"index": 3, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.42, "spin": null}, "coeff": 49.0}], "moments_columns": [{"electric_dipole": [-0.0, 0.725927, 0.0], "magnetic_dipole": [-8.5e-05, -0.0, 4e-06], "electric_quadrupole": {"trace": -0.0, "anisotropy": 2.126579, "moment": [[-0.0, -1.105756, 0.0], [-1.105756, 0.0, -0.533621], [0.0, -0.533621, -0.0]]}}]}]}}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:52.482000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:52.600000"}, "cpu_time": 0.13, "wall_time": 0.13}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "escf"}, "cosmo": null, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 3.3e-11, "thize": 1e-05, "thime": 5}, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "EscfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "escf": {"@module": "turbomoleio.output.data", "@class": "EscfData", "@version": "1.4.0", "calc_type": "RPA SINGLET-EXCITATION", "iterations": {"@module": "turbomoleio.output.data", "@class": "EscfIterationData", "@version": "1.4.0", "steps": [[["a", 0, 0.1022654759296785]], [["a", 0, 0.01435942855688825]], [["a", 1, 0.0007243063343651715]], [["a", 7, 3.149459332239688e-05]], [["a", 8, 9.275064769023534e-06]]], "converged": true}, "residuum_convergence_criterium": 1e-05, "n_occupied_orbitals": 5, "orbital_characterization": "scfconv=7", "max_davidson_iter": 35, "machine_precision": 2.22e-16, "max_core_mem": 500.0, "max_cao_basis_vectors": 130031, "max_treated_vectors": 16, "irrep_data": {"a": {"tensor_space_dim": 75, "n_roots": 8}}, "gs_tot_en": -56.49440027226, "excitations": {"a": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -56.24487039982672, "osc_stre": 0.03678136548426503, "rot_stre": 9.630027280789841e-17, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -5.46, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 1.16, "spin": null}, "coeff": 99.8}], "moments_columns": [{"electric_dipole": [0.000381, 0.0, -0.470217], "magnetic_dipole": [0.0, 1e-06, -0.0], "electric_quadrupole": {"trace": 0.8895, "anisotropy": 0.008466, "moment": [[0.293849, -0.0, -0.000802], [-0.0, 0.293586, -0.0], [-0.000802, -0.0, 0.302065]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -56.15897401567192, "osc_stre": 0.02972725474064577, "rot_stre": -1.098977492854226e-16, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -5.46, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.42, "spin": null}, "coeff": 99.7}], "moments_columns": [{"electric_dipole": [0.364607, 0.0, 8e-06], "magnetic_dipole": [-0.0, 0.00102, 0.0], "electric_quadrupole": {"trace": 0.001293, "anisotropy": 0.881429, "moment": [[0.192461, -0.0, -0.471346], [-0.0, -0.191234, -0.0], [-0.471346, -0.0, 6.8e-05]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -56.15886678002668, "osc_stre": 0.02967835653725698, "rot_stre": 4.928572172563766e-16, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -5.46, "spin": null}, "virt_orb": {"index": 8, "irrep": "a", "energy": 3.43, "spin": null}, "coeff": 99.7}], "moments_columns": [{"electric_dipole": [-0.0, 0.364248, -0.0], "magnetic_dipole": [-0.00102, -0.0, 1e-06], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.881093, "moment": [[-0.0, -0.191038, 0.0], [-0.191038, 0.0, -0.471465], [0.0, -0.471465, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -56.03132400147953, "osc_stre": 0.1752544409788684, "rot_stre": -6.853779248539403e-16, "dominant_contributions": [{"occ_orb": {"index": 4, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 1.16, "spin": null}, "coeff": 99.3}], "moments_columns": [{"electric_dipole": [0.753449, 0.0, 3.2e-05], "magnetic_dipole": [0.0, -0.000431, 0.0], "electric_quadrupole": {"trace": 0.00246, "anisotropy": 1.288168, "moment": [[0.560611, -0.0, -0.489853], [-0.0, -0.558621, -0.0], [-0.489853, -0.0, 0.00047]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -56.03129306892967, "osc_stre": 0.1749856681392806, "rot_stre": 5.42048822211659e-17, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 1.16, "spin": null}, "coeff": 99.3}], "moments_columns": [{"electric_dipole": [-0.0, 0.752846, 0.0], "magnetic_dipole": [0.000431, 0.0, 1e-06], "electric_quadrupole": {"trace": -0.0, "anisotropy": 1.285563, "moment": [[-0.0, -0.558058, 0.0], [-0.558058, 0.0, -0.489348], [0.0, -0.489348, -0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.95850733355764, "osc_stre": 2.456799178033076e-06, "rot_stre": -1.154486875517743e-16, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.42, "spin": null}, "coeff": 50.3}, {"occ_orb": {"index": 4, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 8, "irrep": "a", "energy": 3.43, "spin": null}, "coeff": 49.7}], "moments_columns": [{"electric_dipole": [-0.0, -0.002622, -0.0], "magnetic_dipole": [0.0, -0.0, 0.001726], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.007011, "moment": [[-0.0, 0.003502, 0.0], [0.003502, 0.0, 0.00203], [0.0, 0.00203, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.94779058266618, "osc_stre": 0.1916312595766767, "rot_stre": 2.546831930466102e-16, "dominant_contributions": [{"occ_orb": {"index": 4, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.42, "spin": null}, "coeff": 49.4}, {"occ_orb": {"index": 3, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 8, "irrep": "a", "energy": 3.43, "spin": null}, "coeff": 49.1}], "moments_columns": [{"electric_dipole": [0.72517, -0.0, -0.000965], "magnetic_dipole": [0.0, 8.5e-05, 0.0], "electric_quadrupole": {"trace": 0.007935000000000001, "anisotropy": 2.125227, "moment": [[1.108646, 0.0, -0.533003], [0.0, -1.101726, 0.0], [-0.533003, 0.0, 0.001016]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.94776976278689, "osc_stre": 0.1920384153925664, "rot_stre": 2.168273432507963e-17, "dominant_contributions": [{"occ_orb": {"index": 4, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 8, "irrep": "a", "energy": 3.43, "spin": null}, "coeff": 49.5}, {"occ_orb": {"index": 3, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.42, "spin": null}, "coeff": 49.0}], "moments_columns": [{"electric_dipole": [-0.0, -0.725927, 0.0], "magnetic_dipole": [8.5e-05, -0.0, -4e-06], "electric_quadrupole": {"trace": -0.0, "anisotropy": 2.126579, "moment": [[-0.0, 1.105756, 0.0], [1.105756, 0.0, 0.533621], [0.0, 0.533621, -0.0]]}}]}]}}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:49.867000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:50.068000"}, "cpu_time": 0.21, "wall_time": 0.21}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "escf"}, "cosmo": null, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 3.3e-11, "thize": 1e-05, "thime": 5}, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_triplet_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_triplet_dscf.json index 75507f9..b039c4b 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_triplet_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_triplet_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-56.321601056514, -56.472819525478, -56.491696141354, -56.494380845537, -56.495001530423, -56.495016942941, -56.495017450803, -56.495017454864, -56.494404514433], "first_index": 1, "n_steps": 9, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.49440451443, "kinetic_energy": 56.1168149006, "potential_energy": -112.61121941503, "virial_theorem": 1.99331633607, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, -0.736361], "dipole_norm": 0.7364, "quadrupole_tensor": [[-4.59729, 0.0, 0.0], [0.0, -4.59729, -0.0], [0.0, -0.0, -6.949348]], "quadrupole_trace": -16.143926999999998, "quadrupole_anisotropy": 2.352058}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.41644445], "center_of_charge": [-0.0, 0.0, 0.32736904], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706096924505], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.09624235365641504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.09624235365641504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.09624235365641504], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:53.334000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:53.364000"}, "cpu_time": 0.03, "wall_time": 0.03}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-56.321601056514, -56.472819525478, -56.491696141354, -56.494380845537, -56.495001530423, -56.495016942941, -56.495017450803, -56.495017454864, -56.494404514433], "first_index": 1, "n_steps": 9, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.49440451443, "kinetic_energy": 56.1168149006, "potential_energy": -112.61121941503, "virial_theorem": 1.99331633607, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, -0.736361], "dipole_norm": 0.7364, "quadrupole_tensor": [[-4.59729, -0.0, 0.0], [-0.0, -4.59729, 0.0], [0.0, 0.0, -6.949348]], "quadrupole_trace": -16.143926999999998, "quadrupole_anisotropy": 2.352058}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.41644445], "center_of_charge": [-0.0, 0.0, 0.32736904], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706096924505], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.09624235365641504], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.09624235365641504], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.09624235365641504], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:51.161000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:51.205000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_triplet_escf.json b/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_triplet_escf.json index d166614..3113fac 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_triplet_escf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_escf_nh3_triplet_escf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "EscfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "escf": {"@module": "turbomoleio.output.data", "@class": "EscfData", "@version": "1.2.0", "calc_type": "RPA TRIPLET-EXCITATION", "iterations": {"@module": "turbomoleio.output.data", "@class": "EscfIterationData", "@version": "1.2.0", "steps": [[["a1", 0, 0.08311366339178791], ["a2", 5, 2.232419933112722e-15], ["e", 0, 0.1222647356855956]], [["a1", 10, 9.275592744850672e-14], ["a2", 5, 2.232419933112722e-15], ["e", 10, 3.701684627766857e-14]]], "converged": true}, "residuum_convergence_criterium": 1e-05, "n_occupied_orbitals": 5, "orbital_characterization": "scfconv=7", "max_davidson_iter": 35, "machine_precision": 2.22e-16, "max_core_mem": 500.0, "max_cao_basis_vectors": 130031, "max_treated_vectors": 59, "irrep_data": {"a1": {"tensor_space_dim": 20, "n_roots": 10}, "a2": {"tensor_space_dim": 5, "n_roots": 5}, "e": {"tensor_space_dim": 25, "n_roots": 10}}, "gs_tot_en": -56.49440451443, "excitations": {"a1": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -56.26446541878283, "osc_stre": 0.04587890708139344, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 1.16, "spin": null}, "coeff": 99.9}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.547074], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 1.346775, "anisotropy": 0.638463, "moment": [[0.661746, 0.0, 0.0], [0.0, 0.661746, 0.0], [0.0, 0.0, 0.023282]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -56.01029667340459, "osc_stre": 0.1733546987877805, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 2, "irrep": "e", "energy": 3.42, "spin": null}, "coeff": 98.6}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.732896], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 6.328587000000001, "anisotropy": 2.197448, "moment": [[2.842012, 0.0, 0.0], [0.0, 2.842012, 0.0], [0.0, 0.0, 0.644564]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.70993501126283, "osc_stre": 2.421658961405968e-06, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.86, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 1.16, "spin": null}, "coeff": 82.4}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 18.95, "spin": null}, "coeff": 11.3}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.002152], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 3.5563830000000003, "anisotropy": 0.001861, "moment": [[1.186081, 0.0, 0.0], [0.0, 1.186081, 0.0], [0.0, 0.0, 1.184221]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.67813057852638, "osc_stre": 0.07052769447874858, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 18.95, "spin": null}, "coeff": 86.0}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.86, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 1.16, "spin": null}, "coeff": 8.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.360004], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -3.4139850000000003, "anisotropy": 1.957981, "moment": [[-0.485334, 0.0, 0.0], [0.0, -0.485334, 0.0], [0.0, 0.0, -2.443316]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.65940911335593, "osc_stre": 0.09154600898218883, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 72.2}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 18.32, "spin": null}, "coeff": 17.8}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.86, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 1.16, "spin": null}, "coeff": 7.2}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.40553], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 2.11839, "anisotropy": 0.262851, "moment": [[0.618513, 0.0, 0.0], [0.0, 0.618513, 0.0], [0.0, 0.0, 0.881363]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.63556749913111, "osc_stre": 0.2088781651484063, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 18.32, "spin": null}, "coeff": 76.5}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 22.1}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.604], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.865356, "anisotropy": 0.187282, "moment": [[-0.226025, 0.0, 0.0], [0.0, -0.226025, 0.0], [0.0, 0.0, -0.413307]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.42263907933008, "osc_stre": 0.5197798507131001, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 24.65, "spin": null}, "coeff": 99.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.852914], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 1.344009, "anisotropy": 0.0915, "moment": [[0.417503, 0.0, 0.0], [0.0, 0.417503, 0.0], [0.0, 0.0, 0.509003]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.31861031287372, "osc_stre": 0.002892467423115108, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 4, "irrep": "e", "energy": 22.86, "spin": null}, "coeff": 97.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.060746], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.5407640000000002, "anisotropy": 0.400072, "moment": [[-0.646945, 0.0, 0.0], [0.0, -0.646945, 0.0], [0.0, 0.0, -0.246874]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.09286198602942, "osc_stre": 0.00394719162686621, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.86, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 18.32, "spin": null}, "coeff": 91.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.064996], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.666708, "anisotropy": 0.70171, "moment": [[0.456139, 0.0, 0.0], [0.0, 0.456139, 0.0], [0.0, 0.0, -0.245571]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.05249573451208, "osc_stre": 0.05017442059588943, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.86, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 18.95, "spin": null}, "coeff": 92.8}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.228464], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.48675900000000005, "anisotropy": 0.278178, "moment": [[-0.254979, 0.0, 0.0], [0.0, -0.254979, 0.0], [0.0, 0.0, 0.023199]]}}]}], "a2": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.96062936590175, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 2, "irrep": "e", "energy": 3.42, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.001761], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.59791115641594, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.003266], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.24672887854794, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 4, "irrep": "e", "energy": 22.86, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000616], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -54.10084760775713, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 5, "irrep": "e", "energy": 55.05, "spin": null}, "coeff": 99.5}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.001602], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -53.57355600667222, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 6, "irrep": "e", "energy": 69.43, "spin": null}, "coeff": 99.5}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.000204], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}], "e": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -56.18507414938426, "osc_stre": 0.165847868373218, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 2, "irrep": "e", "energy": 3.42, "spin": null}, "coeff": 99.6}], "moments_columns": [{"electric_dipole": [-0.634124, 0.0, 0.0], "magnetic_dipole": [0.0, -0.001332, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.707911, "moment": [[-0.317258, 0.0, 0.257669], [0.0, 0.317258, 0.0], [0.257669, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.634124, 0.0], "magnetic_dipole": [0.001332, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.707911, "moment": [[0.0, 0.317258, 0.0], [0.317258, 0.0, 0.257669], [0.0, 0.257669, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -56.06368392850323, "osc_stre": 0.6364099865955336, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 1.16, "spin": null}, "coeff": 97.5}], "moments_columns": [{"electric_dipole": [-1.052692, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000316, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.685595, "moment": [[-0.944675, 0.0, 0.233806], [0.0, 0.944675, 0.0], [0.233806, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -1.052692, 0.0], "magnetic_dipole": [0.000316, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.685595, "moment": [[0.0, 0.944675, 0.0], [0.944675, 0.0, 0.233806], [0.0, 0.233806, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.98593577522877, "osc_stre": 0.4184441086429793, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 2, "irrep": "e", "energy": 3.42, "spin": null}, "coeff": 97.5}], "moments_columns": [{"electric_dipole": [0.785629, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000809, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.758443, "moment": [[1.009846, 0.0, -0.104487], [0.0, -1.009846, 0.0], [-0.104487, 0.0, 0.0]]}}, {"electric_dipole": [0.0, 0.785629, 0.0], "magnetic_dipole": [-0.000809, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.758443, "moment": [[0.0, -1.009846, 0.0], [-1.009846, 0.0, -0.104487], [0.0, -0.104487, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.81679911946995, "osc_stre": 0.3104825327297073, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 99.4}], "moments_columns": [{"electric_dipole": [-0.58622, 0.0, 0.0], "magnetic_dipole": [0.0, -0.002129, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.692436, "moment": [[-0.107504, 0.0, -0.971197], [0.0, 0.107504, 0.0], [-0.971197, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.58622, 0.0], "magnetic_dipole": [0.002129, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.692436, "moment": [[0.0, 0.107504, 0.0], [0.107504, 0.0, -0.971197], [0.0, -0.971197, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.62764641800903, "osc_stre": 1.03174179185054, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 88.2}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.86, "spin": null}, "virt_orb": {"index": 2, "irrep": "e", "energy": 3.42, "spin": null}, "coeff": 7.9}], "moments_columns": [{"electric_dipole": [-0.944859, 0.0, 0.0], "magnetic_dipole": [0.0, -0.001153, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.589536, "moment": [[0.05328, 0.0, 0.336173], [0.0, -0.05328, 0.0], [0.336173, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.944859, 0.0], "magnetic_dipole": [0.001153, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.589536, "moment": [[0.0, -0.05328, 0.0], [-0.05328, 0.0, 0.336173], [0.0, 0.336173, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.62249954837347, "osc_stre": 0.007566038269393557, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.86, "spin": null}, "virt_orb": {"index": 2, "irrep": "e", "energy": 3.42, "spin": null}, "coeff": 90.6}], "moments_columns": [{"electric_dipole": [-0.080673, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000406, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.456748, "moment": [[0.764732, 0.0, -0.350082], [0.0, -0.764732, 0.0], [-0.350082, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.080673, 0.0], "magnetic_dipole": [-0.000406, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.456748, "moment": [[0.0, -0.764732, 0.0], [-0.764732, 0.0, -0.350082], [0.0, -0.350082, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.49383275178824, "osc_stre": 0.05632613579927658, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 4, "irrep": "e", "energy": 22.86, "spin": null}, "coeff": 90.6}], "moments_columns": [{"electric_dipole": [-0.205476, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000538, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.146239, "moment": [[0.046285, 0.0, -0.660161], [0.0, -0.046285, 0.0], [-0.660161, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.205476, 0.0], "magnetic_dipole": [0.000538, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.146239, "moment": [[0.0, -0.046285, 0.0], [-0.046285, 0.0, -0.660161], [0.0, -0.660161, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.45407991984379, "osc_stre": 0.1659156188505236, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 18.32, "spin": null}, "coeff": 93.6}], "moments_columns": [{"electric_dipole": [0.345852, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000294, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.316955, "moment": [[0.758463, 0.0, 0.05346], [0.0, -0.758463, 0.0], [0.05346, 0.0, 0.0]]}}, {"electric_dipole": [0.0, 0.345852, 0.0], "magnetic_dipole": [0.000294, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.316955, "moment": [[0.0, -0.758463, 0.0], [-0.758463, 0.0, 0.05346], [0.0, 0.05346, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.40246903326462, "osc_stre": 0.006098842845596419, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 18.95, "spin": null}, "coeff": 91.8}], "moments_columns": [{"electric_dipole": [-0.064723, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000374, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.87238, "moment": [[-0.051179, 0.0, -0.501062], [0.0, 0.051179, 0.0], [-0.501062, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.064723, 0.0], "magnetic_dipole": [-0.000374, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.87238, "moment": [[0.0, 0.051179, 0.0], [0.051179, 0.0, -0.501062], [0.0, -0.501062, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.29140665313359, "osc_stre": 0.04116641836271685, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 4, "irrep": "e", "energy": 22.86, "spin": null}, "coeff": 96.9}], "moments_columns": [{"electric_dipole": [-0.160203, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000252, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.931855, "moment": [[0.537864, 0.0, -0.012384], [0.0, -0.537864, 0.0], [-0.012384, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.160203, 0.0], "magnetic_dipole": [0.000252, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.931855, "moment": [[0.0, -0.537864, 0.0], [-0.537864, 0.0, -0.012384], [0.0, -0.012384, 0.0]]}}]}]}}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.41644445], "center_of_charge": [-0.0, 0.0, 0.32736904], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706096924505], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.09624235365641504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.09624235365641504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.09624235365641504], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:53.525000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:53.583000"}, "cpu_time": 0.07, "wall_time": 0.07}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "escf"}, "cosmo": null, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 3.3e-11, "thize": 1e-05, "thime": 5}, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "EscfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "escf": {"@module": "turbomoleio.output.data", "@class": "EscfData", "@version": "1.4.0", "calc_type": "RPA TRIPLET-EXCITATION", "iterations": {"@module": "turbomoleio.output.data", "@class": "EscfIterationData", "@version": "1.4.0", "steps": [[["a1", 0, 0.08311366339178368], ["a2", 5, 2.711224283361505e-15], ["e", 0, 0.1222647356855993]], [["a1", 10, 7.435925455453314e-14], ["a2", 5, 2.711224283361505e-15], ["e", 10, 1.82300577404985e-14]]], "converged": true}, "residuum_convergence_criterium": 1e-05, "n_occupied_orbitals": 5, "orbital_characterization": "scfconv=7", "max_davidson_iter": 35, "machine_precision": 2.22e-16, "max_core_mem": 500.0, "max_cao_basis_vectors": 130031, "max_treated_vectors": 59, "irrep_data": {"a1": {"tensor_space_dim": 20, "n_roots": 10}, "a2": {"tensor_space_dim": 5, "n_roots": 5}, "e": {"tensor_space_dim": 25, "n_roots": 10}}, "gs_tot_en": -56.49440451443, "excitations": {"a1": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -56.26446541878283, "osc_stre": 0.04587890708138448, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 1.16, "spin": null}, "coeff": 99.9}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.547074], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 1.346775, "anisotropy": 0.638463, "moment": [[0.661746, 0.0, 0.0], [0.0, 0.661746, 0.0], [0.0, 0.0, 0.023282]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -56.0102966734046, "osc_stre": 0.173354698787774, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 2, "irrep": "e", "energy": 3.42, "spin": null}, "coeff": 98.6}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.732896], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 6.328587000000001, "anisotropy": 2.197448, "moment": [[2.842012, 0.0, 0.0], [0.0, 2.842012, 0.0], [0.0, 0.0, 0.644564]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.70993501126284, "osc_stre": 2.421658961690139e-06, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.86, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 1.16, "spin": null}, "coeff": 82.4}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 18.95, "spin": null}, "coeff": 11.3}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.002152], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 3.5563830000000003, "anisotropy": 0.001861, "moment": [[1.186081, 0.0, 0.0], [0.0, 1.186081, 0.0], [0.0, 0.0, 1.184221]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.67813057852637, "osc_stre": 0.07052769447877813, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 18.95, "spin": null}, "coeff": 86.0}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.86, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 1.16, "spin": null}, "coeff": 8.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.360004], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -3.4139850000000003, "anisotropy": 1.957981, "moment": [[-0.485334, 0.0, 0.0], [0.0, -0.485334, 0.0], [0.0, 0.0, -2.443316]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.65940911335593, "osc_stre": 0.09154600898228828, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 72.2}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 18.32, "spin": null}, "coeff": 17.8}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.86, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 1.16, "spin": null}, "coeff": 7.2}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.40553], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 2.11839, "anisotropy": 0.262851, "moment": [[0.618513, 0.0, 0.0], [0.0, 0.618513, 0.0], [0.0, 0.0, 0.881363]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.63556749913109, "osc_stre": 0.2088781651482897, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 18.32, "spin": null}, "coeff": 76.5}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 22.1}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.604], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.865356, "anisotropy": 0.187282, "moment": [[-0.226025, 0.0, 0.0], [0.0, -0.226025, 0.0], [0.0, 0.0, -0.413307]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.42263907933007, "osc_stre": 0.519779850713338, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 24.65, "spin": null}, "coeff": 99.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.852914], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 1.344009, "anisotropy": 0.0915, "moment": [[0.417503, 0.0, 0.0], [0.0, 0.417503, 0.0], [0.0, 0.0, 0.509003]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.31861031287372, "osc_stre": 0.002892467423113176, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 4, "irrep": "e", "energy": 22.86, "spin": null}, "coeff": 97.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.060746], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.5407640000000002, "anisotropy": 0.400072, "moment": [[-0.646945, 0.0, 0.0], [0.0, -0.646945, 0.0], [0.0, 0.0, -0.246874]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.09286198602941, "osc_stre": 0.003947191626864088, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.86, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 18.32, "spin": null}, "coeff": 91.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.064996], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.666708, "anisotropy": 0.70171, "moment": [[0.456139, 0.0, 0.0], [0.0, 0.456139, 0.0], [0.0, 0.0, -0.245571]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.05249573451207, "osc_stre": 0.05017442059589697, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.86, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 18.95, "spin": null}, "coeff": 92.8}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.228464], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.48675900000000005, "anisotropy": 0.278178, "moment": [[-0.254979, 0.0, 0.0], [0.0, -0.254979, 0.0], [0.0, 0.0, 0.023199]]}}]}], "a2": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.96062936590175, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 2, "irrep": "e", "energy": 3.42, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.001761], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.59791115641594, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.003266], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.24672887854795, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 4, "irrep": "e", "energy": 22.86, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000616], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -54.10084760775713, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 5, "irrep": "e", "energy": 55.05, "spin": null}, "coeff": 99.5}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.001602], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -53.57355600667222, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 6, "irrep": "e", "energy": 69.43, "spin": null}, "coeff": 99.5}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.000204], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}], "e": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -56.18507414938426, "osc_stre": 0.1658478683731928, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 2, "irrep": "e", "energy": 3.42, "spin": null}, "coeff": 99.6}], "moments_columns": [{"electric_dipole": [-0.634124, 0.0, 0.0], "magnetic_dipole": [0.0, -0.001332, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.707911, "moment": [[-0.317258, 0.0, 0.257669], [0.0, 0.317258, 0.0], [0.257669, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.634124, 0.0], "magnetic_dipole": [0.001332, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.707911, "moment": [[0.0, 0.317258, 0.0], [0.317258, 0.0, 0.257669], [0.0, 0.257669, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -56.06368392850324, "osc_stre": 0.6364099865954409, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 1.16, "spin": null}, "coeff": 97.5}], "moments_columns": [{"electric_dipole": [-1.052692, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000316, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.685595, "moment": [[-0.944675, 0.0, 0.233806], [0.0, 0.944675, 0.0], [0.233806, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -1.052692, 0.0], "magnetic_dipole": [0.000316, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.685595, "moment": [[0.0, 0.944675, 0.0], [0.944675, 0.0, 0.233806], [0.0, 0.233806, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.98593577522878, "osc_stre": 0.4184441086429552, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 2, "irrep": "e", "energy": 3.42, "spin": null}, "coeff": 97.5}], "moments_columns": [{"electric_dipole": [0.785629, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000809, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.758443, "moment": [[1.009846, 0.0, -0.104487], [0.0, -1.009846, 0.0], [-0.104487, 0.0, 0.0]]}}, {"electric_dipole": [0.0, 0.785629, 0.0], "magnetic_dipole": [-0.000809, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.758443, "moment": [[0.0, -1.009846, 0.0], [-1.009846, 0.0, -0.104487], [0.0, -0.104487, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.81679911946994, "osc_stre": 0.310482532729738, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 99.4}], "moments_columns": [{"electric_dipole": [-0.58622, 0.0, 0.0], "magnetic_dipole": [0.0, -0.002129, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.692436, "moment": [[-0.107504, 0.0, -0.971197], [0.0, 0.107504, 0.0], [-0.971197, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.58622, 0.0], "magnetic_dipole": [0.002129, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.692436, "moment": [[0.0, 0.107504, 0.0], [0.107504, 0.0, -0.971197], [0.0, -0.971197, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.62764641800903, "osc_stre": 1.031741791850448, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 88.2}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.86, "spin": null}, "virt_orb": {"index": 2, "irrep": "e", "energy": 3.42, "spin": null}, "coeff": 7.9}], "moments_columns": [{"electric_dipole": [-0.944859, 0.0, 0.0], "magnetic_dipole": [0.0, -0.001153, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.589536, "moment": [[0.05328, 0.0, 0.336173], [0.0, -0.05328, 0.0], [0.336173, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.944859, 0.0], "magnetic_dipole": [0.001153, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.589536, "moment": [[0.0, -0.05328, 0.0], [-0.05328, 0.0, 0.336173], [0.0, 0.336173, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.62249954837348, "osc_stre": 0.007566038269472141, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.86, "spin": null}, "virt_orb": {"index": 2, "irrep": "e", "energy": 3.42, "spin": null}, "coeff": 90.6}], "moments_columns": [{"electric_dipole": [-0.080673, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000406, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.456748, "moment": [[0.764732, 0.0, -0.350082], [0.0, -0.764732, 0.0], [-0.350082, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.080673, 0.0], "magnetic_dipole": [-0.000406, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.456748, "moment": [[0.0, -0.764732, 0.0], [-0.764732, 0.0, -0.350082], [0.0, -0.350082, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.49383275178824, "osc_stre": 0.05632613579927975, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 4, "irrep": "e", "energy": 22.86, "spin": null}, "coeff": 90.6}], "moments_columns": [{"electric_dipole": [-0.205476, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000538, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.146239, "moment": [[0.046285, 0.0, -0.660161], [0.0, -0.046285, 0.0], [-0.660161, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.205476, 0.0], "magnetic_dipole": [0.000538, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.146239, "moment": [[0.0, -0.046285, 0.0], [-0.046285, 0.0, -0.660161], [0.0, -0.660161, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.45407991984379, "osc_stre": 0.1659156188505525, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 18.32, "spin": null}, "coeff": 93.6}], "moments_columns": [{"electric_dipole": [0.345852, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000294, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.316955, "moment": [[0.758463, 0.0, 0.05346], [0.0, -0.758463, 0.0], [0.05346, 0.0, 0.0]]}}, {"electric_dipole": [0.0, 0.345852, 0.0], "magnetic_dipole": [0.000294, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.316955, "moment": [[0.0, -0.758463, 0.0], [-0.758463, 0.0, 0.05346], [0.0, 0.05346, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.40246903326461, "osc_stre": 0.006098842845590437, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 18.95, "spin": null}, "coeff": 91.8}], "moments_columns": [{"electric_dipole": [-0.064723, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000374, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.87238, "moment": [[-0.051179, 0.0, -0.501062], [0.0, 0.051179, 0.0], [-0.501062, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.064723, 0.0], "magnetic_dipole": [-0.000374, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.87238, "moment": [[0.0, 0.051179, 0.0], [0.051179, 0.0, -0.501062], [0.0, -0.501062, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.2914066531336, "osc_stre": 0.04116641836273224, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 4, "irrep": "e", "energy": 22.86, "spin": null}, "coeff": 96.9}], "moments_columns": [{"electric_dipole": [-0.160203, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000252, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.931855, "moment": [[0.537864, 0.0, -0.012384], [0.0, -0.537864, 0.0], [-0.012384, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.160203, 0.0], "magnetic_dipole": [0.000252, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.931855, "moment": [[0.0, -0.537864, 0.0], [-0.537864, 0.0, -0.012384], [0.0, -0.012384, 0.0]]}}]}]}}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.41644445], "center_of_charge": [-0.0, 0.0, 0.32736904], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706096924505], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.09624235365641504], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.09624235365641504], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.09624235365641504], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:51.411000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:51.512000"}, "cpu_time": 0.11, "wall_time": 0.11}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "escf"}, "cosmo": null, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 3.3e-11, "thize": 1e-05, "thime": 5}, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_escf_relax_h2o_nosym_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_escf_relax_h2o_nosym_dscf.json index ed5511c..ee13274 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_escf_relax_h2o_nosym_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_escf_relax_h2o_nosym_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-76.1438086669, -76.317603169263, -76.33740429508, -76.342251381088, -76.34247669495, -76.342484142411, -76.342484303362, -76.342484305731, -76.342762152833], "first_index": 1, "n_steps": 9, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -76.34276215283, "kinetic_energy": 75.98647646577, "potential_energy": -152.3292386186, "virial_theorem": 1.99533307838, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, 0.833578], "dipole_norm": 0.8336, "quadrupole_tensor": [[-3.238822, 0.0, 0.0], [0.0, -5.26455, 0.0], [0.0, 0.0, -4.333447]], "quadrupole_trace": -12.836820000000001, "quadrupole_anisotropy": 1.756236}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:31.825000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:31.875000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-76.1438086669, -76.317603169263, -76.33740429508, -76.342251381088, -76.34247669495, -76.342484142411, -76.342484303361, -76.342484305731, -76.342762152834], "first_index": 1, "n_steps": 9, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -76.34276215283, "kinetic_energy": 75.98647646577, "potential_energy": -152.3292386186, "virial_theorem": 1.99533307838, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, 0.833578], "dipole_norm": 0.8336, "quadrupole_tensor": [[-3.238822, -0.0, -0.0], [-0.0, -5.26455, 0.0], [-0.0, 0.0, -4.333447]], "quadrupole_trace": -12.836820000000001, "quadrupole_anisotropy": 1.756236}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:04.880000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:04.958000"}, "cpu_time": 0.09, "wall_time": 0.09}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_escf_relax_h2o_nosym_egrad.json b/turbomoleio/testfiles/integration/logs_json/dscf_escf_relax_h2o_nosym_egrad.json index 8fa9b8d..1823d43 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_escf_relax_h2o_nosym_egrad.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_escf_relax_h2o_nosym_egrad.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "EgradOutput", "@version": "1.2.0", "gradients": [[2.076258e-13, -5.426784e-14, 0.1321209], [-0.3663513, -1.324537e-13, -0.06606079], [0.3663513, 1.685244e-13, -0.06606079]], "dielectric": [[-1.038338, -0.0, -0.0], [-0.0, 0.0, 0.0], [-0.0, 0.0, -0.143797]], "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "escf": {"@module": "turbomoleio.output.data", "@class": "EscfData", "@version": "1.2.0", "calc_type": "RPA SINGLET-EXCITATION", "iterations": {"@module": "turbomoleio.output.data", "@class": "EscfIterationData", "@version": "1.2.0", "steps": [[["a", 0, 0.4348807852166179]], [["a", 0, 0.01376919599502452]], [["a", 3, 0.0002045248640720237]], [["a", 10, 8.802448782236237e-06]]], "converged": true}, "residuum_convergence_criterium": 1e-05, "n_occupied_orbitals": 5, "orbital_characterization": "scfconv=7", "max_davidson_iter": 35, "machine_precision": 2.22e-16, "max_core_mem": 500.0, "max_cao_basis_vectors": 155298, "max_treated_vectors": 18, "irrep_data": {"a": {"tensor_space_dim": 65, "n_roots": 10}}, "gs_tot_en": -76.34276215283, "excitations": {"a": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -76.06532664087084, "osc_stre": 0.01848447670442273, "rot_stre": 1.190779387334658e-16, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -6.4, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 0.92, "spin": null}, "coeff": 99.9}], "moments_columns": [{"electric_dipole": [0.0, -0.316132, -0.0], "magnetic_dipole": [0.000721, -0.0, 0.0], "electric_quadrupole": {"trace": -0.0, "anisotropy": 0.143886, "moment": [[-0.0, 0.0, 0.0], [0.0, -0.0, -0.083073], [0.0, -0.083073, -0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.99038235045026, "osc_stre": 1.297543574708768e-24, "rot_stre": -2.431218592210834e-15, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -6.4, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.09, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [-0.0, 0.0, -0.0], "magnetic_dipole": [-0.0, 0.0, 0.001042], "electric_quadrupole": {"trace": -0.0, "anisotropy": 0.493347, "moment": [[-0.0, 0.284834, -0.0], [0.284834, -0.0, 0.0], [-0.0, 0.0, -0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.98597215979758, "osc_stre": 0.07886019277721532, "rot_stre": 2.384449879953008e-15, "dominant_contributions": [{"occ_orb": {"index": 4, "irrep": "a", "energy": -8.43, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 0.92, "spin": null}, "coeff": 99.2}], "moments_columns": [{"electric_dipole": [0.0, -0.0, 0.575795], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 1.134666, "anisotropy": 0.436205, "moment": [[0.561841, 0.0, -0.0], [0.0, 0.091123, -0.0], [-0.0, -0.0, 0.481702]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.90481810912937, "osc_stre": 0.06549623770876144, "rot_stre": -7.704383872918014e-17, "dominant_contributions": [{"occ_orb": {"index": 4, "irrep": "a", "energy": -8.43, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.09, "spin": null}, "coeff": 99.0}], "moments_columns": [{"electric_dipole": [-0.473636, -0.0, -0.0], "magnetic_dipole": [0.0, 0.001028, -0.0], "electric_quadrupole": {"trace": -0.0, "anisotropy": 1.142922, "moment": [[-0.0, -0.0, -0.659866], [-0.0, -0.0, -0.0], [-0.659866, -0.0, -0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.81488435761764, "osc_stre": 0.2585411557701929, "rot_stre": -4.531342900022171e-17, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a", "energy": -13.01, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 0.92, "spin": null}, "coeff": 99.1}], "moments_columns": [{"electric_dipole": [-0.857124, -0.0, 0.0], "magnetic_dipole": [0.0, -0.000545, -0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.4865, "moment": [[0.0, -0.0, -0.858231], [-0.0, 0.0, -0.0], [-0.858231, -0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.70683364555737, "osc_stre": 0.1190781026473893, "rot_stre": 1.167244059401386e-16, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a", "energy": -13.01, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.09, "spin": null}, "coeff": 96.1}], "moments_columns": [{"electric_dipole": [0.0, -0.0, 0.529978], "magnetic_dipole": [-0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 2.6401019999999997, "anisotropy": 1.46908, "moment": [[1.818267, -0.0, 0.0], [-0.0, 0.167632, -0.0], [0.0, -0.0, 0.654203]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.56080091920876, "osc_stre": 1.395638564380821e-27, "rot_stre": -5.312664810025182e-17, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -6.4, "spin": null}, "virt_orb": {"index": 8, "irrep": "a", "energy": 14.81, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [-0.0, -0.0, -0.0], "magnetic_dipole": [-0.0, -0.0, 0.001332], "electric_quadrupole": {"trace": -0.0, "anisotropy": 0.798686, "moment": [[-0.0, -0.461122, -0.0], [-0.461122, -0.0, -0.0], [-0.0, -0.0, -0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.44540182043977, "osc_stre": 0.1264925203882959, "rot_stre": 1.40295406889776e-17, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -6.4, "spin": null}, "virt_orb": {"index": 9, "irrep": "a", "energy": 17.22, "spin": null}, "coeff": 99.5}], "moments_columns": [{"electric_dipole": [-0.0, -0.459827, -0.0], "magnetic_dipole": [-0.000983, -0.0, -0.0], "electric_quadrupole": {"trace": -0.0, "anisotropy": 0.13434, "moment": [[-0.0, 0.0, -0.0], [0.0, -0.0, -0.077561], [-0.0, -0.077561, -0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.44142766795878, "osc_stre": 0.1968208567233481, "rot_stre": -9.30668343940203e-18, "dominant_contributions": [{"occ_orb": {"index": 4, "irrep": "a", "energy": -8.43, "spin": null}, "virt_orb": {"index": 8, "irrep": "a", "energy": 14.81, "spin": null}, "coeff": 94.5}], "moments_columns": [{"electric_dipole": [0.572319, 0.0, 0.0], "magnetic_dipole": [0.0, -0.002093, -0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.204754, "moment": [[-0.0, 0.0, -0.118215], [0.0, -0.0, 0.0], [-0.118215, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.39383516116112, "osc_stre": 0.005876929080382484, "rot_stre": -1.639117143666376e-17, "dominant_contributions": [{"occ_orb": {"index": 4, "irrep": "a", "energy": -8.43, "spin": null}, "virt_orb": {"index": 9, "irrep": "a", "energy": 17.22, "spin": null}, "coeff": 74.9}, {"occ_orb": {"index": 2, "irrep": "a", "energy": -24.73, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 0.92, "spin": null}, "coeff": 22.7}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.096384], "magnetic_dipole": [0.0, -0.0, 0.0], "electric_quadrupole": {"trace": -0.737484, "anisotropy": 0.442893, "moment": [[-0.050199, -0.0, 0.0], [-0.0, -0.152118, 0.0], [0.0, 0.0, -0.535167]]}}]}]}}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:32.083000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:32.273000"}, "cpu_time": 0.2, "wall_time": 0.2}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "egrad"}, "cosmo": null, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 3.3e-11, "thize": 1e-05, "thime": 5}, "ex_state": 10} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "EgradOutput", "@version": "1.4.0", "gradients": [[3.805112e-14, 2.325629e-13, 0.1321209], [-0.3663513, -2.770229e-13, -0.06606079], [0.3663513, 2.034343e-13, -0.06606079]], "dielectric": [[-1.038338, -0.0, -0.0], [-0.0, 0.0, -0.0], [-0.0, -0.0, -0.143797]], "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "escf": {"@module": "turbomoleio.output.data", "@class": "EscfData", "@version": "1.4.0", "calc_type": "RPA SINGLET-EXCITATION", "iterations": {"@module": "turbomoleio.output.data", "@class": "EscfIterationData", "@version": "1.4.0", "steps": [[["a", 0, 0.4348807852166408]], [["a", 0, 0.01376919599502342]], [["a", 3, 0.0002045248640712504]], [["a", 10, 8.802448782698727e-06]]], "converged": true}, "residuum_convergence_criterium": 1e-05, "n_occupied_orbitals": 5, "orbital_characterization": "scfconv=7", "max_davidson_iter": 35, "machine_precision": 2.22e-16, "max_core_mem": 500.0, "max_cao_basis_vectors": 155298, "max_treated_vectors": 18, "irrep_data": {"a": {"tensor_space_dim": 65, "n_roots": 10}}, "gs_tot_en": -76.34276215283, "excitations": {"a": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -76.06532664087081, "osc_stre": 0.01848447670441945, "rot_stre": 1.134354472713829e-16, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -6.4, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 0.92, "spin": null}, "coeff": 99.9}], "moments_columns": [{"electric_dipole": [0.0, -0.316132, -0.0], "magnetic_dipole": [0.000721, -0.0, -0.0], "electric_quadrupole": {"trace": -0.0, "anisotropy": 0.143886, "moment": [[-0.0, -0.0, 0.0], [-0.0, -0.0, -0.083073], [0.0, -0.083073, -0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.99038235045025, "osc_stre": 1.042857976521598e-26, "rot_stre": -1.790805180645812e-16, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -6.4, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.09, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [-0.0, -0.0, -0.0], "magnetic_dipole": [0.0, 0.0, 0.001042], "electric_quadrupole": {"trace": -0.0, "anisotropy": 0.493347, "moment": [[-0.0, 0.284834, -0.0], [0.284834, -0.0, -0.0], [-0.0, -0.0, -0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.98597215979758, "osc_stre": 0.07886019277726296, "rot_stre": 1.167207020855533e-16, "dominant_contributions": [{"occ_orb": {"index": 4, "irrep": "a", "energy": -8.43, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 0.92, "spin": null}, "coeff": 99.2}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.575795], "magnetic_dipole": [-0.0, 0.0, -0.0], "electric_quadrupole": {"trace": -1.134666, "anisotropy": 0.436205, "moment": [[-0.561841, -0.0, 0.0], [-0.0, -0.091123, 0.0], [0.0, 0.0, -0.481702]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.90481810912938, "osc_stre": 0.06549623770877833, "rot_stre": -6.397686804434884e-17, "dominant_contributions": [{"occ_orb": {"index": 4, "irrep": "a", "energy": -8.43, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.09, "spin": null}, "coeff": 99.0}], "moments_columns": [{"electric_dipole": [-0.473636, -0.0, -0.0], "magnetic_dipole": [0.0, 0.001028, -0.0], "electric_quadrupole": {"trace": -0.0, "anisotropy": 1.142922, "moment": [[-0.0, -0.0, -0.659866], [-0.0, -0.0, -0.0], [-0.659866, -0.0, -0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.81488435761763, "osc_stre": 0.2585411557701847, "rot_stre": -7.202460793841451e-17, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a", "energy": -13.01, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 0.92, "spin": null}, "coeff": 99.1}], "moments_columns": [{"electric_dipole": [-0.857124, -0.0, 0.0], "magnetic_dipole": [0.0, -0.000545, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.4865, "moment": [[0.0, 0.0, -0.858231], [0.0, 0.0, -0.0], [-0.858231, -0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.70683364555738, "osc_stre": 0.1190781026473446, "rot_stre": 1.212778226820712e-16, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a", "energy": -13.01, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.09, "spin": null}, "coeff": 96.1}], "moments_columns": [{"electric_dipole": [0.0, -0.0, 0.529978], "magnetic_dipole": [-0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 2.6401019999999997, "anisotropy": 1.46908, "moment": [[1.818267, -0.0, 0.0], [-0.0, 0.167632, -0.0], [0.0, -0.0, 0.654203]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.56080091920875, "osc_stre": 3.898439177106385e-27, "rot_stre": -6.147837852997594e-17, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -6.4, "spin": null}, "virt_orb": {"index": 8, "irrep": "a", "energy": 14.81, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [-0.0, 0.0, -0.0], "magnetic_dipole": [0.0, -0.0, 0.001332], "electric_quadrupole": {"trace": -0.0, "anisotropy": 0.798686, "moment": [[-0.0, -0.461122, -0.0], [-0.461122, -0.0, 0.0], [-0.0, 0.0, -0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.44540182043976, "osc_stre": 0.1264925203883125, "rot_stre": -1.008726812922894e-16, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -6.4, "spin": null}, "virt_orb": {"index": 9, "irrep": "a", "energy": 17.22, "spin": null}, "coeff": 99.5}], "moments_columns": [{"electric_dipole": [0.0, 0.459827, 0.0], "magnetic_dipole": [0.000983, -0.0, -0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.13434, "moment": [[0.0, 0.0, -0.0], [0.0, 0.0, 0.077561], [-0.0, 0.077561, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.44142766795878, "osc_stre": 0.1968208567233619, "rot_stre": 1.245370610622451e-16, "dominant_contributions": [{"occ_orb": {"index": 4, "irrep": "a", "energy": -8.43, "spin": null}, "virt_orb": {"index": 8, "irrep": "a", "energy": 14.81, "spin": null}, "coeff": 94.5}], "moments_columns": [{"electric_dipole": [0.572319, -0.0, 0.0], "magnetic_dipole": [-0.0, -0.002093, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.204754, "moment": [[0.0, -0.0, -0.118215], [-0.0, 0.0, -0.0], [-0.118215, -0.0, -0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.39383516116112, "osc_stre": 0.00587692908038489, "rot_stre": 2.141969845741063e-18, "dominant_contributions": [{"occ_orb": {"index": 4, "irrep": "a", "energy": -8.43, "spin": null}, "virt_orb": {"index": 9, "irrep": "a", "energy": 17.22, "spin": null}, "coeff": 74.9}, {"occ_orb": {"index": 2, "irrep": "a", "energy": -24.73, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 0.92, "spin": null}, "coeff": 22.7}], "moments_columns": [{"electric_dipole": [-0.0, 0.0, -0.096384], "magnetic_dipole": [0.0, 0.0, -0.0], "electric_quadrupole": {"trace": -0.737484, "anisotropy": 0.442893, "moment": [[-0.050199, 0.0, -0.0], [0.0, -0.152118, 0.0], [-0.0, 0.0, -0.535167]]}}]}]}}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:05.188000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:05.484000"}, "cpu_time": 0.31, "wall_time": 0.31}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "egrad"}, "cosmo": null, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 3.3e-11, "thize": 1e-05, "thime": 5}, "ex_state": 10} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_escf_relax_h2o_nosym_relax.json b/turbomoleio/testfiles/integration/logs_json/dscf_escf_relax_h2o_nosym_relax.json index 2dd22ac..e41cba1 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_escf_relax_h2o_nosym_relax.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_escf_relax_h2o_nosym_relax.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "RelaxOutput", "@version": "1.2.0", "info": {"@module": "turbomoleio.output.data", "@class": "RelaxData", "@version": "1.2.0", "optimizations": ["CARTESIAN coordinates"], "thr_int_coord": null}, "gradients": null, "convergence": {"@module": "turbomoleio.output.data", "@class": "RelaxConvergenceData", "@version": "1.2.0", "energy_change": {"value": 75.3938352, "thr": 1e-06, "conv": false}, "rms_displ": null, "max_displ": null, "rms_grad": null, "max_grad": {"value": 0.3663513, "thr": 0.001, "conv": false}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:32.368000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:32.372000"}, "cpu_time": 0.01, "wall_time": 0.01}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "relax"}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "RelaxOutput", "@version": "1.4.0", "info": {"@module": "turbomoleio.output.data", "@class": "RelaxData", "@version": "1.4.0", "optimizations": ["CARTESIAN coordinates"], "thr_int_coord": null}, "gradients": null, "convergence": {"@module": "turbomoleio.output.data", "@class": "RelaxConvergenceData", "@version": "1.4.0", "energy_change": {"value": 75.3938352, "thr": 1e-06, "conv": false}, "rms_displ": null, "max_displ": null, "rms_grad": null, "max_grad": {"value": 0.3663513, "thr": 0.001, "conv": false}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:05.730000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:05.742000"}, "cpu_time": 0.03, "wall_time": 0.03}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "relax"}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_escf_relax_nh3_nosym_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_escf_relax_nh3_nosym_dscf.json index 2cac2ad..6be6b06 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_escf_relax_nh3_nosym_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_escf_relax_nh3_nosym_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-56.320579089951, -56.471935211386, -56.490664529945, -56.493371063582, -56.494110245537, -56.494128905565, -56.494129407285, -56.494129411442, -56.494400272265], "first_index": 1, "n_steps": 9, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.49440027226, "kinetic_energy": 56.11824392336, "potential_energy": -112.61264419562, "virial_theorem": 1.9933417056, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, -0.0, -0.736921], "dipole_norm": 0.7369, "quadrupole_tensor": [[-4.598918, 0.0, 0.000189], [0.0, -4.598674, 0.0], [0.000189, 0.0, -6.333781]], "quadrupole_trace": -15.531372000000001, "quadrupole_anisotropy": 1.734985}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:32.532000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:32.602000"}, "cpu_time": 0.07, "wall_time": 0.07}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-56.320579089951, -56.471935211386, -56.490664529945, -56.493371063582, -56.494110245537, -56.494128905565, -56.494129407285, -56.494129411442, -56.494400272265], "first_index": 1, "n_steps": 9, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.49440027226, "kinetic_energy": 56.11824392336, "potential_energy": -112.61264419562, "virial_theorem": 1.9933417056, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, -0.0, -0.736921], "dipole_norm": 0.7369, "quadrupole_tensor": [[-4.598918, 0.0, 0.000189], [0.0, -4.598674, 0.0], [0.000189, 0.0, -6.333781]], "quadrupole_trace": -15.531372000000001, "quadrupole_anisotropy": 1.734985}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:06.052000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:06.158000"}, "cpu_time": 0.11, "wall_time": 0.11}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_escf_relax_nh3_nosym_egrad.json b/turbomoleio/testfiles/integration/logs_json/dscf_escf_relax_nh3_nosym_egrad.json index 9cefbad..eb0fc00 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_escf_relax_nh3_nosym_egrad.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_escf_relax_nh3_nosym_egrad.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "EgradOutput", "@version": "1.2.0", "gradients": [[-0.2528097, 2.598455e-10, -0.1025497], [-0.03465389, -1.542257e-10, -0.03563528], [0.1437388, -0.04897454, 0.06909111], [0.1437388, 0.04897454, 0.06909111]], "dielectric": [[-0.31328, -0.0, -0.183918], [-0.0, -0.148966, 0.0], [-0.183918, 0.0, -0.074602]], "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "escf": {"@module": "turbomoleio.output.data", "@class": "EscfData", "@version": "1.2.0", "calc_type": "RPA SINGLET-EXCITATION", "iterations": {"@module": "turbomoleio.output.data", "@class": "EscfIterationData", "@version": "1.2.0", "steps": [[["a", 0, 0.1969172062897306]], [["a", 0, 0.02466563022625514]], [["a", 1, 0.0007802300584655195]], [["a", 9, 1.425307619239672e-05]], [["a", 10, 6.488963810677303e-06]]], "converged": true}, "residuum_convergence_criterium": 1e-05, "n_occupied_orbitals": 5, "orbital_characterization": "scfconv=7", "max_davidson_iter": 35, "machine_precision": 2.22e-16, "max_core_mem": 500.0, "max_cao_basis_vectors": 130031, "max_treated_vectors": 18, "irrep_data": {"a": {"tensor_space_dim": 75, "n_roots": 10}}, "gs_tot_en": -56.49440027226, "excitations": {"a": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -56.24487039992778, "osc_stre": 0.03678311892379737, "rot_stre": 6.744705478622925e-18, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -5.46, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 1.16, "spin": null}, "coeff": 99.8}], "moments_columns": [{"electric_dipole": [0.000381, -0.0, -0.470228], "magnetic_dipole": [0.0, 1e-06, -0.0], "electric_quadrupole": {"trace": 0.889584, "anisotropy": 0.008436, "moment": [[0.293887, 0.0, -0.000802], [0.0, 0.293623, 0.0], [-0.000802, 0.0, 0.302073]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -56.1589740181141, "osc_stre": 0.02972727505152194, "rot_stre": -2.298168504106334e-17, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -5.46, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.42, "spin": null}, "coeff": 99.7}], "moments_columns": [{"electric_dipole": [0.364607, 0.0, 6.9e-05], "magnetic_dipole": [-0.0, 0.00102, 0.0], "electric_quadrupole": {"trace": 0.000843, "anisotropy": 0.88143, "moment": [[0.192256, -0.0, -0.471346], [-0.0, -0.19144, -0.0], [-0.471346, -0.0, 2.7e-05]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -56.15886678005297, "osc_stre": 0.02967774485243279, "rot_stre": -5.038600293147187e-17, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -5.46, "spin": null}, "virt_orb": {"index": 8, "irrep": "a", "energy": 3.43, "spin": null}, "coeff": 99.7}], "moments_columns": [{"electric_dipole": [-0.0, 0.364245, 0.0], "magnetic_dipole": [-0.00102, -0.0, 1e-06], "electric_quadrupole": {"trace": -0.0, "anisotropy": 0.881101, "moment": [[-0.0, -0.191036, 0.0], [-0.191036, 0.0, -0.471471], [0.0, -0.471471, -0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -56.03132400236412, "osc_stre": 0.1752544194507016, "rot_stre": 3.777198776674986e-16, "dominant_contributions": [{"occ_orb": {"index": 4, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 1.16, "spin": null}, "coeff": 99.3}], "moments_columns": [{"electric_dipole": [-0.753449, -0.0, 1.5e-05], "magnetic_dipole": [-0.0, 0.000431, -0.0], "electric_quadrupole": {"trace": -0.002811, "anisotropy": 1.288168, "moment": [[-0.560771, 0.0, 0.489852], [0.0, 0.558461, 0.0], [0.489852, 0.0, -0.000502]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -56.03129307201303, "osc_stre": 0.1749614749486489, "rot_stre": 7.084108979084336e-17, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 1.16, "spin": null}, "coeff": 99.3}], "moments_columns": [{"electric_dipole": [0.0, -0.752794, -0.0], "magnetic_dipole": [-0.000431, -0.0, -1e-06], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.285617, "moment": [[0.0, 0.558025, -0.0], [0.558025, -0.0, 0.489434], [-0.0, 0.489434, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.95850733356379, "osc_stre": 2.451887411441706e-06, "rot_stre": 6.479818360035853e-17, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.42, "spin": null}, "coeff": 50.3}, {"occ_orb": {"index": 4, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 8, "irrep": "a", "energy": 3.43, "spin": null}, "coeff": 49.7}], "moments_columns": [{"electric_dipole": [0.0, 0.00262, -0.0], "magnetic_dipole": [-0.0, 0.0, -0.001726], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.007013, "moment": [[0.0, -0.0035, -0.0], [-0.0035, -0.0, -0.002034], [-0.0, -0.002034, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.94779058594511, "osc_stre": 0.1916313231672829, "rot_stre": -1.926279360697625e-16, "dominant_contributions": [{"occ_orb": {"index": 4, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.42, "spin": null}, "coeff": 49.4}, {"occ_orb": {"index": 3, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 8, "irrep": "a", "energy": 3.43, "spin": null}, "coeff": 49.1}], "moments_columns": [{"electric_dipole": [0.72517, 0.0, -0.000825], "magnetic_dipole": [-0.0, 8.5e-05, 0.0], "electric_quadrupole": {"trace": 0.0068969999999999995, "anisotropy": 2.125229, "moment": [[1.108175, -0.0, -0.533004], [-0.0, -1.102199, -0.0], [-0.533004, -0.0, 0.000922]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.94776976275833, "osc_stre": 0.192036236274936, "rot_stre": -1.479234824822035e-16, "dominant_contributions": [{"occ_orb": {"index": 4, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 8, "irrep": "a", "energy": 3.43, "spin": null}, "coeff": 49.5}, {"occ_orb": {"index": 3, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.42, "spin": null}, "coeff": 49.0}], "moments_columns": [{"electric_dipole": [-0.0, 0.725923, 0.0], "magnetic_dipole": [-8.5e-05, -0.0, 4e-06], "electric_quadrupole": {"trace": -0.0, "anisotropy": 2.126581, "moment": [[-0.0, -1.105753, 0.0], [-1.105753, 0.0, -0.533628], [0.0, -0.533628, -0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.89378266964724, "osc_stre": 0.1249373227280465, "rot_stre": -3.666052796459502e-16, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 8, "irrep": "a", "energy": 3.43, "spin": null}, "coeff": 46.5}, {"occ_orb": {"index": 4, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.42, "spin": null}, "coeff": 46.2}], "moments_columns": [{"electric_dipole": [0.000686, -0.0, 0.558589], "magnetic_dipole": [0.0, -1e-06, -0.0], "electric_quadrupole": {"trace": -4.138176, "anisotropy": 1.508513, "moment": [[-1.880469, -0.0, -0.001669], [-0.0, -1.883986, -0.0], [-0.001669, -0.0, -0.37372]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.77712741221863, "osc_stre": 0.08774641030202184, "rot_stre": -2.083266149677156e-16, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -5.46, "spin": null}, "virt_orb": {"index": 10, "irrep": "a", "energy": 13.59, "spin": null}, "coeff": 97.6}], "moments_columns": [{"electric_dipole": [0.0, -0.428369, -0.0], "magnetic_dipole": [0.001729, 0.0, 0.0], "electric_quadrupole": {"trace": -0.0, "anisotropy": 1.30735, "moment": [[0.0, 0.278322, 0.0], [0.278322, -0.0, -0.701611], [0.0, -0.701611, -0.0]]}}]}]}}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:32.698000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:32.966000"}, "cpu_time": 0.28, "wall_time": 0.28}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "egrad"}, "cosmo": null, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 3.3e-11, "thize": 1e-05, "thime": 5}, "ex_state": 10} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "EgradOutput", "@version": "1.4.0", "gradients": [[-0.2528097, 1.712761e-10, -0.1025497], [-0.03465389, -9.648503e-11, -0.03563528], [0.1437388, -0.04897454, 0.06909111], [0.1437388, 0.04897454, 0.06909111]], "dielectric": [[-0.31328, -0.0, -0.183918], [-0.0, -0.148966, 0.0], [-0.183918, 0.0, -0.074602]], "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "escf": {"@module": "turbomoleio.output.data", "@class": "EscfData", "@version": "1.4.0", "calc_type": "RPA SINGLET-EXCITATION", "iterations": {"@module": "turbomoleio.output.data", "@class": "EscfIterationData", "@version": "1.4.0", "steps": [[["a", 0, 0.1969172062897062]], [["a", 0, 0.02466563022625366]], [["a", 1, 0.0007802300584659696]], [["a", 9, 1.425307619432857e-05]], [["a", 10, 6.488963810961653e-06]]], "converged": true}, "residuum_convergence_criterium": 1e-05, "n_occupied_orbitals": 5, "orbital_characterization": "scfconv=7", "max_davidson_iter": 35, "machine_precision": 2.22e-16, "max_core_mem": 500.0, "max_cao_basis_vectors": 130031, "max_treated_vectors": 18, "irrep_data": {"a": {"tensor_space_dim": 75, "n_roots": 10}}, "gs_tot_en": -56.49440027226, "excitations": {"a": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -56.24487039992781, "osc_stre": 0.03678311892379127, "rot_stre": 9.606683183048313e-17, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -5.46, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 1.16, "spin": null}, "coeff": 99.8}], "moments_columns": [{"electric_dipole": [0.000381, 0.0, -0.470228], "magnetic_dipole": [0.0, 1e-06, -0.0], "electric_quadrupole": {"trace": 0.889584, "anisotropy": 0.008436, "moment": [[0.293887, -0.0, -0.000802], [-0.0, 0.293623, -0.0], [-0.000802, -0.0, 0.302073]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -56.15897401811408, "osc_stre": 0.02972727505153509, "rot_stre": -1.161253547516567e-16, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -5.46, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.42, "spin": null}, "coeff": 99.7}], "moments_columns": [{"electric_dipole": [0.364607, 0.0, 6.9e-05], "magnetic_dipole": [-0.0, 0.00102, 0.0], "electric_quadrupole": {"trace": 0.000843, "anisotropy": 0.88143, "moment": [[0.192256, -0.0, -0.471346], [-0.0, -0.19144, -0.0], [-0.471346, -0.0, 2.7e-05]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -56.15886678005297, "osc_stre": 0.02967774485246941, "rot_stre": 5.051542481434105e-16, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -5.46, "spin": null}, "virt_orb": {"index": 8, "irrep": "a", "energy": 3.43, "spin": null}, "coeff": 99.7}], "moments_columns": [{"electric_dipole": [-0.0, 0.364245, -0.0], "magnetic_dipole": [-0.00102, -0.0, 1e-06], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.881101, "moment": [[-0.0, -0.191036, 0.0], [-0.191036, 0.0, -0.471471], [0.0, -0.471471, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -56.0313240023641, "osc_stre": 0.1752544194506005, "rot_stre": -6.327194907656715e-16, "dominant_contributions": [{"occ_orb": {"index": 4, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 1.16, "spin": null}, "coeff": 99.3}], "moments_columns": [{"electric_dipole": [0.753449, 0.0, -1.5e-05], "magnetic_dipole": [0.0, -0.000431, 0.0], "electric_quadrupole": {"trace": 0.002811, "anisotropy": 1.288168, "moment": [[0.560771, -0.0, -0.489852], [-0.0, -0.558461, -0.0], [-0.489852, -0.0, 0.000502]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -56.03129307201306, "osc_stre": 0.1749614749485149, "rot_stre": 6.624476855208612e-17, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 6, "irrep": "a", "energy": 1.16, "spin": null}, "coeff": 99.3}], "moments_columns": [{"electric_dipole": [-0.0, 0.752794, 0.0], "magnetic_dipole": [0.000431, 0.0, 1e-06], "electric_quadrupole": {"trace": -0.0, "anisotropy": 1.285617, "moment": [[-0.0, -0.558025, 0.0], [-0.558025, 0.0, -0.489434], [0.0, -0.489434, -0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.95850733356378, "osc_stre": 2.451887411122307e-06, "rot_stre": -1.400533925039076e-16, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.42, "spin": null}, "coeff": 50.3}, {"occ_orb": {"index": 4, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 8, "irrep": "a", "energy": 3.43, "spin": null}, "coeff": 49.7}], "moments_columns": [{"electric_dipole": [0.0, 0.00262, 0.0], "magnetic_dipole": [-0.0, 0.0, -0.001726], "electric_quadrupole": {"trace": -0.0, "anisotropy": 0.007013, "moment": [[0.0, -0.0035, -0.0], [-0.0035, -0.0, -0.002034], [-0.0, -0.002034, -0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.94779058594511, "osc_stre": 0.1916313231673616, "rot_stre": 2.120409432138328e-16, "dominant_contributions": [{"occ_orb": {"index": 4, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.42, "spin": null}, "coeff": 49.4}, {"occ_orb": {"index": 3, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 8, "irrep": "a", "energy": 3.43, "spin": null}, "coeff": 49.1}], "moments_columns": [{"electric_dipole": [0.72517, -0.0, -0.000825], "magnetic_dipole": [0.0, 8.5e-05, 0.0], "electric_quadrupole": {"trace": 0.0068969999999999995, "anisotropy": 2.125229, "moment": [[1.108175, 0.0, -0.533004], [0.0, -1.102199, 0.0], [-0.533004, 0.0, 0.000922]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.94776976275833, "osc_stre": 0.1920362362750029, "rot_stre": 5.883461966867121e-17, "dominant_contributions": [{"occ_orb": {"index": 4, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 8, "irrep": "a", "energy": 3.43, "spin": null}, "coeff": 49.5}, {"occ_orb": {"index": 3, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.42, "spin": null}, "coeff": 49.0}], "moments_columns": [{"electric_dipole": [-0.0, -0.725923, 0.0], "magnetic_dipole": [8.5e-05, -0.0, -4e-06], "electric_quadrupole": {"trace": -0.0, "anisotropy": 2.126581, "moment": [[-0.0, 1.105753, 0.0], [1.105753, 0.0, 0.533628], [0.0, 0.533628, -0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.89378266964725, "osc_stre": 0.1249373227280409, "rot_stre": 2.038522723410877e-16, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 8, "irrep": "a", "energy": 3.43, "spin": null}, "coeff": 46.5}, {"occ_orb": {"index": 4, "irrep": "a", "energy": -11.16, "spin": null}, "virt_orb": {"index": 7, "irrep": "a", "energy": 3.42, "spin": null}, "coeff": 46.2}], "moments_columns": [{"electric_dipole": [0.000686, -0.0, 0.558589], "magnetic_dipole": [-0.0, -1e-06, 0.0], "electric_quadrupole": {"trace": -4.138176, "anisotropy": 1.508513, "moment": [[-1.880469, 0.0, -0.001669], [0.0, -1.883986, 0.0], [-0.001669, 0.0, -0.37372]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.77712741221861, "osc_stre": 0.08774641030202818, "rot_stre": -1.135490509545187e-16, "dominant_contributions": [{"occ_orb": {"index": 5, "irrep": "a", "energy": -5.46, "spin": null}, "virt_orb": {"index": 10, "irrep": "a", "energy": 13.59, "spin": null}, "coeff": 97.6}], "moments_columns": [{"electric_dipole": [0.0, -0.428369, -0.0], "magnetic_dipole": [0.001729, 0.0, 0.0], "electric_quadrupole": {"trace": -0.0, "anisotropy": 1.30735, "moment": [[0.0, 0.278322, 0.0], [0.278322, -0.0, -0.701611], [0.0, -0.701611, -0.0]]}}]}]}}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:06.395000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:06.833000"}, "cpu_time": 0.45, "wall_time": 0.45}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "egrad"}, "cosmo": null, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 3.3e-11, "thize": 1e-05, "thime": 5}, "ex_state": 10} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_escf_relax_nh3_nosym_relax.json b/turbomoleio/testfiles/integration/logs_json/dscf_escf_relax_nh3_nosym_relax.json index e040a6f..d2df818 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_escf_relax_nh3_nosym_relax.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_escf_relax_nh3_nosym_relax.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "RelaxOutput", "@version": "1.2.0", "info": {"@module": "turbomoleio.output.data", "@class": "RelaxData", "@version": "1.2.0", "optimizations": ["CARTESIAN coordinates"], "thr_int_coord": null}, "gradients": null, "convergence": {"@module": "turbomoleio.output.data", "@class": "RelaxConvergenceData", "@version": "1.2.0", "energy_change": {"value": 55.7771274, "thr": 1e-06, "conv": false}, "rms_displ": null, "max_displ": null, "rms_grad": null, "max_grad": {"value": 0.2528097, "thr": 0.001, "conv": false}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:33.182000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:33.194000"}, "cpu_time": 0.03, "wall_time": 0.03}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "relax"}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "RelaxOutput", "@version": "1.4.0", "info": {"@module": "turbomoleio.output.data", "@class": "RelaxData", "@version": "1.4.0", "optimizations": ["CARTESIAN coordinates"], "thr_int_coord": null}, "gradients": null, "convergence": {"@module": "turbomoleio.output.data", "@class": "RelaxConvergenceData", "@version": "1.4.0", "energy_change": {"value": 55.7771274, "thr": 1e-06, "conv": false}, "rms_displ": null, "max_displ": null, "rms_grad": null, "max_grad": {"value": 0.2528097, "thr": 0.001, "conv": false}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:07"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:07.008000"}, "cpu_time": 0.02, "wall_time": 0.02}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "relax"}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_grad_statpt_h2o_sym_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_grad_statpt_h2o_sym_dscf.json index 632f38f..4a2ee18 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_grad_statpt_h2o_sym_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_grad_statpt_h2o_sym_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-76.14380866691, -76.317603169266, -76.337404295078, -76.342251381087, -76.342476694949, -76.342484142411, -76.342484303361, -76.342762152503], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -76.3427621525, "kinetic_energy": 75.98646113665, "potential_energy": -152.32922328915, "virial_theorem": 1.99533287759, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, 0.0, 0.833584], "dipole_norm": 0.8336, "quadrupole_tensor": [[-3.238827, 0.0, -0.0], [0.0, -5.264554, 0.0], [-0.0, 0.0, -5.340067]], "quadrupole_trace": -13.843449, "quadrupole_anisotropy": 2.064519}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.60378908], "center_of_charge": [0.0, 0.0, -0.50790525], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.38395982917561094], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:30.075000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:30.102000"}, "cpu_time": 0.03, "wall_time": 0.03}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c2v", "n_reps": 4, "reps": ["a1", "a2", "b1", "b2"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-76.14380866691, -76.317603169266, -76.337404295079, -76.342251381087, -76.342476694949, -76.342484142411, -76.342484303361, -76.342762152503], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -76.3427621525, "kinetic_energy": 75.98646113665, "potential_energy": -152.32922328915, "virial_theorem": 1.99533287759, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, 0.0, 0.833584], "dipole_norm": 0.8336, "quadrupole_tensor": [[-3.238827, 0.0, -0.0], [0.0, -5.264554, 0.0], [-0.0, 0.0, -5.340067]], "quadrupole_trace": -13.843449, "quadrupole_anisotropy": 2.064519}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.60378908], "center_of_charge": [0.0, 0.0, -0.50790525], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.38395982917561094], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:01.837000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:01.878000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c2v", "n_reps": 4, "reps": ["a1", "a2", "b1", "b2"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_grad_statpt_h2o_sym_grad.json b/turbomoleio/testfiles/integration/logs_json/dscf_grad_statpt_h2o_sym_grad.json index 07805cc..01a22ad 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_grad_statpt_h2o_sym_grad.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_grad_statpt_h2o_sym_grad.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "GradOutput", "@version": "1.2.0", "gradients": [[0.0, 0.0, 0.04134788], [-0.02701367, 0.0, -0.02065737], [0.02701367, 0.0, -0.02065737]], "dielectric": [[-0.076564, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, -0.04499]], "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:30.207000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:30.226000"}, "cpu_time": 0.02, "wall_time": 0.02}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "grad"}, "memory": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "GradOutput", "@version": "1.4.0", "gradients": [[0.0, 0.0, 0.04134788], [-0.02701367, 0.0, -0.02065737], [0.02701367, 0.0, -0.02065737]], "dielectric": [[-0.076564, 0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, -0.04499]], "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:02.017000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:02.041000"}, "cpu_time": 0.03, "wall_time": 0.03}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "grad"}, "memory": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_grad_statpt_h2o_sym_statpt.json b/turbomoleio/testfiles/integration/logs_json/dscf_grad_statpt_h2o_sym_statpt.json index 76b5c00..514a02e 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_grad_statpt_h2o_sym_statpt.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_grad_statpt_h2o_sym_statpt.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "StatptOutput", "@version": "1.2.0", "info": {"@module": "turbomoleio.output.data", "@class": "StatptData", "@version": "1.2.0", "max_trust_radius": 0.3, "min_trust_radius": 0.001, "init_trust_radius": 0.15, "min_grad_norm_for_gdiis": 0.01, "prev_steps_for_gdiis": 5, "hessian_update_method": "BFGS", "thr_energy_change": 1e-06, "thr_max_displ": 0.001, "thr_max_grad": 0.001, "thr_rms_displ": 0.0005, "thr_rms_grad": 0.0005, "use_defaults": true, "final_step_radius": 0.0730111}, "gradients": {"@module": "turbomoleio.output.data", "@class": "RelaxGradientsData", "@version": "1.2.0", "norm_cartesian": 0.0634238, "norm_internal": 0.0481025, "max_internal": null}, "convergence": {"@module": "turbomoleio.output.data", "@class": "RelaxConvergenceData", "@version": "1.2.0", "energy_change": {"value": 76.3427622, "thr": 1e-06, "conv": false}, "rms_displ": {"value": 0.0516267, "thr": 0.0005, "conv": false}, "max_displ": {"value": 0.0730105, "thr": 0.001, "conv": false}, "rms_grad": {"value": 0.0340136, "thr": 0.0005, "conv": false}, "max_grad": {"value": 0.0481023, "thr": 0.001, "conv": false}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:30.314000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:30.318000"}, "cpu_time": 0.01, "wall_time": 0.01}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "statpt"}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "StatptOutput", "@version": "1.4.0", "info": {"@module": "turbomoleio.output.data", "@class": "StatptData", "@version": "1.4.0", "max_trust_radius": 0.3, "min_trust_radius": 0.001, "init_trust_radius": 0.15, "min_grad_norm_for_gdiis": 0.01, "prev_steps_for_gdiis": 5, "hessian_update_method": "BFGS", "thr_energy_change": 1e-06, "thr_max_displ": 0.001, "thr_max_grad": 0.001, "thr_rms_displ": 0.0005, "thr_rms_grad": 0.0005, "use_defaults": true, "final_step_radius": 0.0730111}, "gradients": {"@module": "turbomoleio.output.data", "@class": "RelaxGradientsData", "@version": "1.4.0", "norm_cartesian": 0.0634238, "norm_internal": 0.0481025, "max_internal": null}, "convergence": {"@module": "turbomoleio.output.data", "@class": "RelaxConvergenceData", "@version": "1.4.0", "energy_change": {"value": 76.3427622, "thr": 1e-06, "conv": false}, "rms_displ": {"value": 0.0516267, "thr": 0.0005, "conv": false}, "max_displ": {"value": 0.0730105, "thr": 0.001, "conv": false}, "rms_grad": {"value": 0.0340136, "thr": 0.0005, "conv": false}, "max_grad": {"value": 0.0481023, "thr": 0.001, "conv": false}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:02.187000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:02.192000"}, "cpu_time": 0.01, "wall_time": 0.01}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "statpt"}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_grad_statpt_nh3_sym_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_grad_statpt_nh3_sym_dscf.json index 85d4128..6305776 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_grad_statpt_nh3_sym_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_grad_statpt_nh3_sym_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-56.321601056514, -56.472819525478, -56.491696141354, -56.494380845537, -56.495001530423, -56.495016942941, -56.495017450803, -56.494404516578], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.49440451658, "kinetic_energy": 56.11677159769, "potential_energy": -112.61117611426, "virial_theorem": 1.99331556953, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, -0.736363], "dipole_norm": 0.7364, "quadrupole_tensor": [[-4.597321, -0.0, 0.0], [-0.0, -4.597321, 0.0], [0.0, 0.0, -6.949364]], "quadrupole_trace": -16.144005, "quadrupole_anisotropy": 2.352042}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.41644445], "center_of_charge": [-0.0, 0.0, 0.32736904], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706096924505], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.09624235365641504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.09624235365641504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.09624235365641504], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:30.525000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:30.552000"}, "cpu_time": 0.03, "wall_time": 0.03}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-56.321601056514, -56.472819525478, -56.491696141354, -56.494380845537, -56.495001530423, -56.495016942941, -56.495017450803, -56.494404516578], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.49440451658, "kinetic_energy": 56.11677159769, "potential_energy": -112.61117611426, "virial_theorem": 1.99331556953, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, -0.736363], "dipole_norm": 0.7364, "quadrupole_tensor": [[-4.597321, -0.0, 0.0], [-0.0, -4.597321, -0.0], [0.0, -0.0, -6.949364]], "quadrupole_trace": -16.144005, "quadrupole_anisotropy": 2.352042}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.41644445], "center_of_charge": [-0.0, 0.0, 0.32736904], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706096924505], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.09624235365641504], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.09624235365641504], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.09624235365641504], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:02.459000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:02.501000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_grad_statpt_nh3_sym_grad.json b/turbomoleio/testfiles/integration/logs_json/dscf_grad_statpt_nh3_sym_grad.json index df426c6..527dbf1 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_grad_statpt_nh3_sym_grad.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_grad_statpt_nh3_sym_grad.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "GradOutput", "@version": "1.2.0", "gradients": [[0.0, 0.0, -0.02214095], [0.01021386, -0.01769092, 0.007396534], [0.01021386, 0.01769092, 0.007396534], [-0.02042772, 0.0, 0.007396534]], "dielectric": [[-0.05381, -0.0, -0.0], [-0.0, -0.05381, 0.0], [-0.0, 0.0, -0.016116]], "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:30.633000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:30.649000"}, "cpu_time": 0.02, "wall_time": 0.02}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "grad"}, "memory": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "GradOutput", "@version": "1.4.0", "gradients": [[0.0, 0.0, -0.02214095], [0.01021386, -0.01769092, 0.007396534], [0.01021386, 0.01769092, 0.007396534], [-0.02042772, 0.0, 0.007396534]], "dielectric": [[-0.05381, -0.0, -0.0], [-0.0, -0.05381, -0.0], [-0.0, -0.0, -0.016116]], "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:02.719000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:02.744000"}, "cpu_time": 0.03, "wall_time": 0.04}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "grad"}, "memory": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_grad_statpt_nh3_sym_statpt.json b/turbomoleio/testfiles/integration/logs_json/dscf_grad_statpt_nh3_sym_statpt.json index ca3613b..4149dba 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_grad_statpt_nh3_sym_statpt.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_grad_statpt_nh3_sym_statpt.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "StatptOutput", "@version": "1.2.0", "info": {"@module": "turbomoleio.output.data", "@class": "StatptData", "@version": "1.2.0", "max_trust_radius": 0.3, "min_trust_radius": 0.001, "init_trust_radius": 0.15, "min_grad_norm_for_gdiis": 0.01, "prev_steps_for_gdiis": 5, "hessian_update_method": "BFGS", "thr_energy_change": 1e-06, "thr_max_displ": 0.001, "thr_max_grad": 0.001, "thr_rms_displ": 0.0005, "thr_rms_grad": 0.0005, "use_defaults": true, "final_step_radius": 0.0717527}, "gradients": {"@module": "turbomoleio.output.data", "@class": "RelaxGradientsData", "@version": "1.2.0", "norm_cartesian": 0.0436603, "norm_internal": 0.0377, "max_internal": null}, "convergence": {"@module": "turbomoleio.output.data", "@class": "RelaxConvergenceData", "@version": "1.2.0", "energy_change": {"value": 56.4944045, "thr": 1e-06, "conv": false}, "rms_displ": {"value": 0.0507369, "thr": 0.0005, "conv": false}, "max_displ": {"value": 0.0711963, "thr": 0.001, "conv": false}, "rms_grad": {"value": 0.0266579, "thr": 0.0005, "conv": false}, "max_grad": {"value": 0.0375831, "thr": 0.001, "conv": false}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:30.811000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:30.820000"}, "cpu_time": 0.02, "wall_time": 0.02}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "statpt"}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "StatptOutput", "@version": "1.4.0", "info": {"@module": "turbomoleio.output.data", "@class": "StatptData", "@version": "1.4.0", "max_trust_radius": 0.3, "min_trust_radius": 0.001, "init_trust_radius": 0.15, "min_grad_norm_for_gdiis": 0.01, "prev_steps_for_gdiis": 5, "hessian_update_method": "BFGS", "thr_energy_change": 1e-06, "thr_max_displ": 0.001, "thr_max_grad": 0.001, "thr_rms_displ": 0.0005, "thr_rms_grad": 0.0005, "use_defaults": true, "final_step_radius": 0.0717527}, "gradients": {"@module": "turbomoleio.output.data", "@class": "RelaxGradientsData", "@version": "1.4.0", "norm_cartesian": 0.0436603, "norm_internal": 0.0377, "max_internal": null}, "convergence": {"@module": "turbomoleio.output.data", "@class": "RelaxConvergenceData", "@version": "1.4.0", "energy_change": {"value": 56.4944045, "thr": 1e-06, "conv": false}, "rms_displ": {"value": 0.0507369, "thr": 0.0005, "conv": false}, "max_displ": {"value": 0.0711963, "thr": 0.001, "conv": false}, "rms_grad": {"value": 0.0266579, "thr": 0.0005, "conv": false}, "max_grad": {"value": 0.0375831, "thr": 0.001, "conv": false}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:02.912000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:02.918000"}, "cpu_time": 0.01, "wall_time": 0.01}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "statpt"}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_h2o_cosmo_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_h2o_cosmo_dscf.json index 7b86f1b..793193c 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_h2o_cosmo_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_h2o_cosmo_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-76.173006716843, -76.330718046541, -76.348713080437, -76.353842520778, -76.353979593868, -76.353984520795, -76.353984638536, -76.354272965704], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -76.3542729657, "kinetic_energy": 75.95758391025, "potential_energy": -152.31185687596, "virial_theorem": 1.99480462533, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-2.2e-05, -0.000216, 0.938195], "dipole_norm": 0.9382, "quadrupole_tensor": [[-3.113012, 3.9e-05, -5e-06], [3.9e-05, -5.27734, -0.000105], [-5e-06, -0.000105, -4.281385]], "quadrupole_trace": -12.671736000000001, "quadrupole_anisotropy": 1.876344}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:49.311000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:49.363000"}, "cpu_time": 0.06, "wall_time": 0.06}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": {"@module": "turbomoleio.output.data", "@class": "CosmoData", "@version": "1.2.0", "info": {"area": 131.919015, "volume": 449.816165}, "parameters": {"nppa": 92, "nspa": 92, "nsph": 32, "nps": 78, "npspher": 78, "disex": 0.0, "disex2": 0.0, "rsolv": 1.3, "routf": 0.85, "phsran": 0.0, "ampran": 1e-05, "cavity": "open", "epsilon": "60.000", "refind": 1.3, "fepsi": 0.9752066}, "screening_charge": {"cosmo": -0.005527, "correction": 0.006508, "total": 0.000981}, "energies": {"total_energy": -76.3542729657041, "total_energy_oc_corr": -76.3537535445, "dielectric_energy": -0.0127240736, "dielectric_energy_oc_corr": -0.0122046524}, "element_radius": {"O": {"radius": 1.72, "sites": [1]}, "H": {"radius": 1.3, "sites": [2, 3]}}}, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-76.173006716843, -76.330718046541, -76.348713080437, -76.353842520778, -76.353979593868, -76.353984520795, -76.353984638536, -76.354272965704], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -76.3542729657, "kinetic_energy": 75.95758391025, "potential_energy": -152.31185687596, "virial_theorem": 1.99480462533, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-2.2e-05, -0.000216, 0.938195], "dipole_norm": 0.9382, "quadrupole_tensor": [[-3.113012, 3.9e-05, -5e-06], [3.9e-05, -5.27734, -0.000105], [-5e-06, -0.000105, -4.281385]], "quadrupole_trace": -12.671736000000001, "quadrupole_anisotropy": 1.876344}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:45.165000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:45.247000"}, "cpu_time": 0.09, "wall_time": 0.09}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": {"@module": "turbomoleio.output.data", "@class": "CosmoData", "@version": "1.4.0", "info": {"area": 131.919015, "volume": 449.816165}, "parameters": {"nppa": 92, "nspa": 92, "nsph": 32, "nps": 78, "npspher": 78, "disex": 0.0, "disex2": 0.0, "rsolv": 1.3, "routf": 0.85, "phsran": 0.0, "ampran": 1e-05, "cavity": "open", "epsilon": "60.000", "refind": 1.3, "fepsi": 0.9752066}, "screening_charge": {"cosmo": -0.005527, "correction": 0.006508, "total": 0.000981}, "energies": {"total_energy": -76.3542729657042, "total_energy_oc_corr": -76.3537535445, "dielectric_energy": -0.0127240736, "dielectric_energy_oc_corr": -0.0122046524}, "element_radius": {"O": {"radius": 1.72, "sites": [1]}, "H": {"radius": 1.3, "sites": [2, 3]}}}, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_h2o_hf_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_h2o_hf_dscf.json index fa8a624..f222dc5 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_h2o_hf_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_h2o_hf_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": null, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-75.73886110025, -75.912247378999, -75.93413347755, -75.93788014002, -75.938259470968, -75.938309322719, -75.938317482224, -75.938318993683, -75.938319263271], "first_index": 1, "n_steps": 9, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, 0.5], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-06, "conv_one_e_en": 0.001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -75.93831926327, "kinetic_energy": 75.9345126585, "potential_energy": -151.87283192177, "virial_theorem": 1.99994987241, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, 0.0, 0.888685], "dipole_norm": 0.8887, "quadrupole_tensor": [[-3.145384, -0.0, 0.0], [-0.0, -5.294735, -0.0], [0.0, -0.0, -4.310242]], "quadrupole_trace": -12.75036, "quadrupole_anisotropy": 1.863576}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:48.085000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:48.107000"}, "cpu_time": 0.03, "wall_time": 0.03}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.8e-09, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": null, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-75.73886110025, -75.912247378999, -75.934133477549, -75.93788014002, -75.938259470968, -75.938309322719, -75.938317482224, -75.938318993683, -75.938319263271], "first_index": 1, "n_steps": 9, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, 0.5], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-06, "conv_one_e_en": 0.001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -75.93831926327, "kinetic_energy": 75.9345126585, "potential_energy": -151.87283192177, "virial_theorem": 1.99994987241, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, 0.888685], "dipole_norm": 0.8887, "quadrupole_tensor": [[-3.145384, 0.0, -0.0], [0.0, -5.294735, 0.0], [-0.0, 0.0, -4.310242]], "quadrupole_trace": -12.75036, "quadrupole_anisotropy": 1.863576}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:42.627000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:42.662000"}, "cpu_time": 0.04, "wall_time": 0.04}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.8e-09, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_h2o_ired_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_h2o_ired_dscf.json index ecdf32a..8a5605b 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_h2o_ired_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_h2o_ired_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-76.1438086669, -76.317603169263, -76.33740429508, -76.342251381088, -76.34247669495, -76.342484142411, -76.342484303362, -76.342762152502], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -76.3427621525, "kinetic_energy": 75.98646113665, "potential_energy": -152.32922328915, "virial_theorem": 1.99533287759, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, 0.0, 0.833584], "dipole_norm": 0.8336, "quadrupole_tensor": [[-3.238827, -0.0, 0.0], [-0.0, -5.264554, 0.0], [0.0, 0.0, -4.333449]], "quadrupole_trace": -12.836829, "quadrupole_anisotropy": 1.756235}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:47.643000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:47.689000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-76.1438086669, -76.317603169263, -76.33740429508, -76.342251381088, -76.34247669495, -76.342484142411, -76.342484303361, -76.342762152502], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -76.3427621525, "kinetic_energy": 75.98646113665, "potential_energy": -152.32922328915, "virial_theorem": 1.99533287759, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, 0.833584], "dipole_norm": 0.8336, "quadrupole_tensor": [[-3.238827, -0.0, -0.0], [-0.0, -5.264554, 0.0], [-0.0, 0.0, -4.333449]], "quadrupole_trace": -12.836829, "quadrupole_anisotropy": 1.756235}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:41.764000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:41.837000"}, "cpu_time": 0.08, "wall_time": 0.08}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_h2o_std_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_h2o_std_dscf.json index 7909620..0345a34 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_h2o_std_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_h2o_std_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-76.1438086669, -76.317603169263, -76.33740429508, -76.342251381088, -76.34247669495, -76.342484142411, -76.342484303362, -76.342762152502], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -76.3427621525, "kinetic_energy": 75.98646113665, "potential_energy": -152.32922328915, "virial_theorem": 1.99533287759, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, 0.0, 0.833584], "dipole_norm": 0.8336, "quadrupole_tensor": [[-3.238827, -0.0, 0.0], [-0.0, -5.264554, 0.0], [0.0, 0.0, -4.333449]], "quadrupole_trace": -12.836829, "quadrupole_anisotropy": 1.756235}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:47.193000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:47.241000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-76.1438086669, -76.317603169263, -76.33740429508, -76.342251381088, -76.34247669495, -76.342484142411, -76.342484303361, -76.342762152502], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -76.3427621525, "kinetic_energy": 75.98646113665, "potential_energy": -152.32922328915, "virial_theorem": 1.99533287759, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, 0.833584], "dipole_norm": 0.8336, "quadrupole_tensor": [[-3.238827, -0.0, -0.0], [-0.0, -5.264554, 0.0], [-0.0, 0.0, -4.333449]], "quadrupole_trace": -12.836829, "quadrupole_anisotropy": 1.756235}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:40.954000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:41.028000"}, "cpu_time": 0.08, "wall_time": 0.08}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_nh3_copymo_alpha_unpaired_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_nh3_copymo_alpha_unpaired_dscf.json index d1ef230..36c403f 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_nh3_copymo_alpha_unpaired_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_nh3_copymo_alpha_unpaired_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-53.325150251099, -55.711626452699, -56.002435589434, -56.055005118639, -56.079029850975, -56.098145029527, -56.099513171655, -56.099731003245, -56.099757164277, -56.099759574574, -56.099759712698, -56.099324004462], "first_index": 1, "n_steps": 12, "dampings": [1.0, 0.95, 0.85, 0.9, 0.75, 0.65, 0.5, 0.35, 0.2, 0.1, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": false, "virtual_orbital_shift_limit": null, "orbital_characterization": "scfconv=6", "restart_file": "alpha", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.09932400446, "kinetic_energy": 55.8492631398, "potential_energy": -111.94858714426, "virial_theorem": 1.99554253337, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": 1.0, "unrestricted_electrons": 1.0, "dipole_vector": [-0.0, 0.0, -0.536973], "dipole_norm": 0.537, "quadrupole_tensor": [[-2.801751, 0.0, 0.0], [0.0, -2.801751, 0.0], [0.0, 0.0, -3.80366]], "quadrupole_trace": -9.407163, "quadrupole_anisotropy": 1.001909}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def2-SV(P)", "h": "def2-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:49.099000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:49.142000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": true, "s2": {"s2": 0.75241732}}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-53.325150251099, -55.711626452699, -56.002435589434, -56.055005118639, -56.079029850975, -56.098145029527, -56.099513171655, -56.099731003244, -56.099757164277, -56.099759574573, -56.099759712699, -56.099324004462], "first_index": 1, "n_steps": 12, "dampings": [1.0, 0.95, 0.85, 0.9, 0.75, 0.65, 0.5, 0.35, 0.2, 0.1, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": false, "virtual_orbital_shift_limit": null, "orbital_characterization": "scfconv=6", "restart_file": "alpha", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.09932400446, "kinetic_energy": 55.8492631398, "potential_energy": -111.94858714426, "virial_theorem": 1.99554253337, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": 1.0, "unrestricted_electrons": 1.0, "dipole_vector": [-0.0, -0.0, -0.536973], "dipole_norm": 0.537, "quadrupole_tensor": [[-2.801751, 0.0, 0.0], [0.0, -2.801751, 0.0], [0.0, 0.0, -3.80366]], "quadrupole_trace": -9.407163, "quadrupole_anisotropy": 1.001909}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def2-SV(P)", "h": "def2-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:44.767000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:44.832000"}, "cpu_time": 0.07, "wall_time": 0.07}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": true, "s2": {"s2": 0.75241732}}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_nh3_copymo_mos_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_nh3_copymo_mos_dscf.json index f0cea23..15e47d6 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_nh3_copymo_mos_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_nh3_copymo_mos_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-53.277605202063, -55.404760363885, -56.181618745822, -56.328923821974, -56.40736625256, -56.494358897919, -56.495009233349, -56.495017395007, -56.494404501657], "first_index": 1, "n_steps": 9, "dampings": [0.3, 0.25, 0.2, 0.1, 0.1, 0.1, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "scfconv=6", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.49440450166, "kinetic_energy": 56.11695374844, "potential_energy": -112.61135825009, "virial_theorem": 1.99331879402, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, -0.0, -0.736339], "dipole_norm": 0.7363, "quadrupole_tensor": [[-4.597172, -0.0, 0.0], [-0.0, -4.597172, -0.0], [0.0, -0.0, -6.335971]], "quadrupole_trace": -15.530316, "quadrupole_anisotropy": 1.738799}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def2-SV(P)", "h": "def2-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:48.704000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:48.733000"}, "cpu_time": 0.03, "wall_time": 0.03}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-53.277605202063, -55.404760363885, -56.181618745823, -56.328923821974, -56.40736625256, -56.494358897919, -56.495009233349, -56.495017395007, -56.494404501657], "first_index": 1, "n_steps": 9, "dampings": [0.3, 0.25, 0.2, 0.1, 0.1, 0.1, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "scfconv=6", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.49440450166, "kinetic_energy": 56.11695374844, "potential_energy": -112.61135825009, "virial_theorem": 1.99331879402, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, -0.736339], "dipole_norm": 0.7363, "quadrupole_tensor": [[-4.597172, -0.0, 0.0], [-0.0, -4.597172, -0.0], [0.0, -0.0, -6.335971]], "quadrupole_trace": -15.530316, "quadrupole_anisotropy": 1.738799}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def2-SV(P)", "h": "def2-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:44.077000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:44.122000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_nh3_copymo_mos_unpaired_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_nh3_copymo_mos_unpaired_dscf.json index 33532ce..5a5f244 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_nh3_copymo_mos_unpaired_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_nh3_copymo_mos_unpaired_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-53.106200414521, -55.411069093209, -55.948250015812, -56.045617708108, -56.081130146909, -56.096809699445, -56.099336222429, -56.099709844128, -56.099755044777, -56.099759414599, -56.099759704882, -56.099324001313], "first_index": 1, "n_steps": 12, "dampings": [1.0, 0.95, 0.9, 0.95, 0.85, 0.7, 0.55, 0.4, 0.25, 0.1, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": false, "virtual_orbital_shift_limit": null, "orbital_characterization": "scfconv=6", "restart_file": "alpha", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.09932400131, "kinetic_energy": 55.84923255016, "potential_energy": -111.94855655147, "virial_theorem": 1.99554198815, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": 1.0, "unrestricted_electrons": 1.0, "dipole_vector": [-0.0, -0.0, -0.536977], "dipole_norm": 0.537, "quadrupole_tensor": [[-2.801762, 0.0, 0.0], [0.0, -2.801762, 0.0], [0.0, 0.0, -3.803683]], "quadrupole_trace": -9.407208, "quadrupole_anisotropy": 1.00192}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def2-SV(P)", "h": "def2-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:48.878000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:48.921000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": true, "s2": {"s2": 0.75241233}}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-53.106200414521, -55.411069093209, -55.948250015812, -56.045617708108, -56.081130146909, -56.096809699445, -56.099336222429, -56.099709844128, -56.099755044777, -56.099759414599, -56.099759704882, -56.099324001313], "first_index": 1, "n_steps": 12, "dampings": [1.0, 0.95, 0.9, 0.95, 0.85, 0.7, 0.55, 0.4, 0.25, 0.1, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": false, "virtual_orbital_shift_limit": null, "orbital_characterization": "scfconv=6", "restart_file": "alpha", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.09932400131, "kinetic_energy": 55.84923255016, "potential_energy": -111.94855655147, "virial_theorem": 1.99554198815, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": 1.0, "unrestricted_electrons": 1.0, "dipole_vector": [-0.0, 0.0, -0.536977], "dipole_norm": 0.537, "quadrupole_tensor": [[-2.801762, -0.0, 0.0], [-0.0, -2.801762, 0.0], [0.0, 0.0, -3.803683]], "quadrupole_trace": -9.407208, "quadrupole_anisotropy": 1.00192}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def2-SV(P)", "h": "def2-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:44.460000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:44.524000"}, "cpu_time": 0.07, "wall_time": 0.07}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": true, "s2": {"s2": 0.75241233}}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_nh3_cosmo_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_nh3_cosmo_dscf.json index e70e13f..b508ca5 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_nh3_cosmo_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_nh3_cosmo_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-56.338953642823, -56.481217423105, -56.49945315872, -56.502196240358, -56.502842232026, -56.502856328452, -56.502856696273, -56.503129450576], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.50312945058, "kinetic_energy": 56.0931900248, "potential_energy": -112.59631947538, "virial_theorem": 1.99274483679, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000455, -0.000502, -0.838094], "dipole_norm": 0.8381, "quadrupole_tensor": [[-4.511699, 0.000211, 0.000197], [0.000211, -4.511238, -7e-06], [0.000197, -7e-06, -6.336176]], "quadrupole_trace": -15.359112, "quadrupole_anisotropy": 1.824707}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:49.507000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:49.578000"}, "cpu_time": 0.08, "wall_time": 0.08}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": {"@module": "turbomoleio.output.data", "@class": "CosmoData", "@version": "1.2.0", "info": {"area": 145.271082, "volume": 523.80664}, "parameters": {"nppa": 92, "nspa": 92, "nsph": 32, "nps": 75, "npspher": 75, "disex": 0.0, "disex2": 0.0, "rsolv": 1.3, "routf": 0.85, "phsran": 0.0, "ampran": 1e-05, "cavity": "open", "epsilon": "60.000", "refind": 1.3, "fepsi": 0.9752066}, "screening_charge": {"cosmo": -0.01059, "correction": 0.01148, "total": 0.00089}, "energies": {"total_energy": -56.5031294505758, "total_energy_oc_corr": -56.5027985922, "dielectric_energy": -0.0096748209, "dielectric_energy_oc_corr": -0.0093439624}, "element_radius": {"N": {"radius": 1.83, "sites": [1]}, "H": {"radius": 1.3, "sites": [2, 3, 4]}}}, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-56.338953642823, -56.481217423105, -56.49945315872, -56.502196240358, -56.502842232026, -56.502856328452, -56.502856696273, -56.503129450576], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.50312945058, "kinetic_energy": 56.0931900248, "potential_energy": -112.59631947538, "virial_theorem": 1.99274483679, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000455, -0.000502, -0.838094], "dipole_norm": 0.8381, "quadrupole_tensor": [[-4.511699, 0.000211, 0.000197], [0.000211, -4.511238, -7e-06], [0.000197, -7e-06, -6.336176]], "quadrupole_trace": -15.359112, "quadrupole_anisotropy": 1.824707}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:45.584000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:45.694000"}, "cpu_time": 0.12, "wall_time": 0.12}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": {"@module": "turbomoleio.output.data", "@class": "CosmoData", "@version": "1.4.0", "info": {"area": 145.271082, "volume": 523.80664}, "parameters": {"nppa": 92, "nspa": 92, "nsph": 32, "nps": 75, "npspher": 75, "disex": 0.0, "disex2": 0.0, "rsolv": 1.3, "routf": 0.85, "phsran": 0.0, "ampran": 1e-05, "cavity": "open", "epsilon": "60.000", "refind": 1.3, "fepsi": 0.9752066}, "screening_charge": {"cosmo": -0.01059, "correction": 0.01148, "total": 0.00089}, "energies": {"total_energy": -56.5031294505756, "total_energy_oc_corr": -56.5027985922, "dielectric_energy": -0.0096748209, "dielectric_energy_oc_corr": -0.0093439624}, "element_radius": {"N": {"radius": 1.83, "sites": [1]}, "H": {"radius": 1.3, "sites": [2, 3, 4]}}}, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_nh3_disp_DFT-D2_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_nh3_disp_DFT-D2_dscf.json index bc0a434..82a8ef7 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_nh3_disp_DFT-D2_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_nh3_disp_DFT-D2_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": {"@module": "turbomoleio.output.data", "@class": "DispersionCorrectionData", "@version": "1.2.0", "correction": "D2", "en_corr": -0.000192252}}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-56.320771341466, -56.472127462901, -56.49085678146, -56.493563315097, -56.494302497052, -56.49432115708, -56.4943216588, -56.494592523313], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.49459252331, "kinetic_energy": 56.11820764026, "potential_energy": -112.61280016358, "virial_theorem": 1.99333768302, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, -0.0, -0.736925], "dipole_norm": 0.7369, "quadrupole_tensor": [[-4.598944, 0.0, 0.000189], [0.0, -4.598701, 0.0], [0.000189, 0.0, -6.333792]], "quadrupole_trace": -15.531437999999998, "quadrupole_anisotropy": 1.73497}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:49.732000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:49.796000"}, "cpu_time": 0.07, "wall_time": 0.07}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": {"@module": "turbomoleio.output.data", "@class": "DispersionCorrectionData", "@version": "1.4.0", "correction": "D2", "en_corr": -0.000192252}}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-56.320771341466, -56.472127462901, -56.49085678146, -56.493563315097, -56.494302497052, -56.49432115708, -56.4943216588, -56.494592523313], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.49459252331, "kinetic_energy": 56.11820764026, "potential_energy": -112.61280016358, "virial_theorem": 1.99333768302, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, -0.0, -0.736925], "dipole_norm": 0.7369, "quadrupole_tensor": [[-4.598944, 0.0, 0.000189], [0.0, -4.598701, 0.0], [0.000189, 0.0, -6.333792]], "quadrupole_trace": -15.531437999999998, "quadrupole_anisotropy": 1.73497}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:46.028000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:46.128000"}, "cpu_time": 0.11, "wall_time": 0.11}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_nh3_disp_DFT-D3_BJ_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_nh3_disp_DFT-D3_BJ_dscf.json index 2993a8c..01203cb 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_nh3_disp_DFT-D3_BJ_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_nh3_disp_DFT-D3_BJ_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": {"@module": "turbomoleio.output.data", "@class": "DispersionCorrectionData", "@version": "1.2.0", "correction": "D3-BJ", "en_corr": -0.000977195}}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-56.321556284964, -56.472912406398, -56.491641724957, -56.494348258594, -56.495087440549, -56.495106100578, -56.495106602297, -56.495377466811], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.49537746681, "kinetic_energy": 56.11820764026, "potential_energy": -112.61358510707, "virial_theorem": 1.99332388164, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, -0.0, -0.736925], "dipole_norm": 0.7369, "quadrupole_tensor": [[-4.598944, 0.0, 0.000189], [0.0, -4.598701, 0.0], [0.000189, 0.0, -6.333792]], "quadrupole_trace": -15.531437999999998, "quadrupole_anisotropy": 1.73497}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:50.367000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:50.434000"}, "cpu_time": 0.07, "wall_time": 0.07}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": {"@module": "turbomoleio.output.data", "@class": "DispersionCorrectionData", "@version": "1.4.0", "correction": "D3-BJ", "en_corr": -0.000977195}}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-56.321556284964, -56.472912406398, -56.491641724957, -56.494348258594, -56.495087440549, -56.495106100578, -56.495106602297, -56.49537746681], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.49537746681, "kinetic_energy": 56.11820764026, "potential_energy": -112.61358510707, "virial_theorem": 1.99332388164, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, -0.0, -0.736925], "dipole_norm": 0.7369, "quadrupole_tensor": [[-4.598944, 0.0, 0.000189], [0.0, -4.598701, 0.0], [0.000189, 0.0, -6.333792]], "quadrupole_trace": -15.531437999999998, "quadrupole_anisotropy": 1.73497}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:46.824000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:46.927000"}, "cpu_time": 0.11, "wall_time": 0.11}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_nh3_disp_DFT-D3_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_nh3_disp_DFT-D3_dscf.json index 617782c..3d7ef24 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_nh3_disp_DFT-D3_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_nh3_disp_DFT-D3_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": {"@module": "turbomoleio.output.data", "@class": "DispersionCorrectionData", "@version": "1.2.0", "correction": "D3", "en_corr": -3.8029e-05}}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-56.320617119239, -56.471973240673, -56.490702559232, -56.493409092869, -56.494148274825, -56.494166934853, -56.494167436573, -56.494438301086], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.49443830109, "kinetic_energy": 56.11820764026, "potential_energy": -112.61264594135, "virial_theorem": 1.9933403947, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, -0.0, -0.736925], "dipole_norm": 0.7369, "quadrupole_tensor": [[-4.598944, 0.0, 0.000189], [0.0, -4.598701, 0.0], [0.000189, 0.0, -6.333792]], "quadrupole_trace": -15.531437999999998, "quadrupole_anisotropy": 1.73497}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:50.074000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:50.141000"}, "cpu_time": 0.07, "wall_time": 0.07}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": {"@module": "turbomoleio.output.data", "@class": "DispersionCorrectionData", "@version": "1.4.0", "correction": "D3", "en_corr": -3.8029e-05}}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-56.320617119239, -56.471973240673, -56.490702559232, -56.493409092869, -56.494148274825, -56.494166934853, -56.494167436572, -56.494438301086], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.49443830109, "kinetic_energy": 56.11820764026, "potential_energy": -112.61264594135, "virial_theorem": 1.9933403947, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, -0.0, -0.736925], "dipole_norm": 0.7369, "quadrupole_tensor": [[-4.598944, 0.0, 0.000189], [0.0, -4.598701, 0.0], [0.000189, 0.0, -6.333792]], "quadrupole_trace": -15.531437999999998, "quadrupole_anisotropy": 1.73497}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:46.443000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:46.546000"}, "cpu_time": 0.11, "wall_time": 0.11}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_nh3_ecp_atom_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_nh3_ecp_atom_dscf.json index ad222f4..be4dc1b 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_nh3_ecp_atom_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_nh3_ecp_atom_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.3.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.3.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.3.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.3.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.3.0", "energies": [-11.407343353268, -11.597123274982, -11.614315533756, -11.617535171977, -11.618328020203, -11.618346278389, -11.61834691228, -11.618537229417], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 4}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.3.0", "total_energy": -11.61853722942, "kinetic_energy": 9.52027753417, "potential_energy": -21.13881476358, "virial_theorem": 1.81940414238, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.3.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-4.2e-05, -0.0, -0.835041], "dipole_norm": 0.835, "quadrupole_tensor": [[-4.563068, 0.0, 0.000173], [0.0, -4.562699, 0.0], [0.000173, 0.0, -6.322479]], "quadrupole_trace": -15.448245, "quadrupole_anisotropy": 1.759596}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.3.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.3.0", "basis_per_specie": {"n": "def2-SV(P)", "h": "def2-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.3.0", "host": "frontal3", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-10-07 10:08:45.183000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-10-07 10:08:45.279000"}, "cpu_time": 0.1, "wall_time": 0.11}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.3.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.3.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.3.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.3.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-11.407343353268, -11.597123274982, -11.614315533756, -11.617535171977, -11.618328020203, -11.618346278389, -11.61834691228, -11.618537229417], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 4}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -11.61853722942, "kinetic_energy": 9.52027753417, "potential_energy": -21.13881476358, "virial_theorem": 1.81940414238, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-4.2e-05, -0.0, -0.835041], "dipole_norm": 0.835, "quadrupole_tensor": [[-4.563068, 0.0, 0.000173], [0.0, -4.562699, 0.0], [0.000173, 0.0, -6.322479]], "quadrupole_trace": -15.448245, "quadrupole_anisotropy": 1.759596}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def2-SV(P)", "h": "def2-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:43.705000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:43.806000"}, "cpu_time": 0.11, "wall_time": 0.11}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_nh3_hf_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_nh3_hf_dscf.json index 9fdcedf..cdea76a 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_nh3_hf_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_nh3_hf_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": null, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-55.944216450373, -56.092985259825, -56.123757968356, -56.128953718308, -56.129464819777, -56.1295329865, -56.129546037976, -56.129549007246, -56.129549638035], "first_index": 1, "n_steps": 9, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, 0.5], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-06, "conv_one_e_en": 0.001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.12954963804, "kinetic_energy": 56.05238398835, "potential_energy": -112.18193362638, "virial_theorem": 1.99862522236, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, -0.0, -0.766257], "dipole_norm": 0.7663, "quadrupole_tensor": [[-4.570737, 0.0, 0.0], [0.0, -4.570737, 0.0], [0.0, 0.0, -6.362285]], "quadrupole_trace": -15.50376, "quadrupole_anisotropy": 1.791549}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:48.341000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:48.372000"}, "cpu_time": 0.04, "wall_time": 0.04}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-09, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": null, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-55.944216450373, -56.092985259825, -56.123757968356, -56.128953718308, -56.129464819777, -56.1295329865, -56.129546037976, -56.129549007246, -56.129549638035], "first_index": 1, "n_steps": 9, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, 0.5], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-06, "conv_one_e_en": 0.001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.12954963804, "kinetic_energy": 56.05238398835, "potential_energy": -112.18193362638, "virial_theorem": 1.99862522236, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, -0.766257], "dipole_norm": 0.7663, "quadrupole_tensor": [[-4.570737, -0.0, 0.0], [-0.0, -4.570737, 0.0], [0.0, 0.0, -6.362285]], "quadrupole_trace": -15.50376, "quadrupole_anisotropy": 1.791549}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:42.989000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:43.035000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-09, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_nh3_ired_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_nh3_ired_dscf.json index 04853a3..91df555 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_nh3_ired_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_nh3_ired_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-56.320579089951, -56.471935211386, -56.490664529945, -56.493371063582, -56.494110245537, -56.494128905565, -56.494129407285, -56.494400271798], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.4944002718, "kinetic_energy": 56.11820764026, "potential_energy": -112.61260791206, "virial_theorem": 1.99334106337, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, -0.0, -0.736925], "dipole_norm": 0.7369, "quadrupole_tensor": [[-4.598944, 0.0, 0.000189], [0.0, -4.598701, 0.0], [0.000189, 0.0, -6.333792]], "quadrupole_trace": -15.531437999999998, "quadrupole_anisotropy": 1.73497}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:47.855000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:47.920000"}, "cpu_time": 0.07, "wall_time": 0.07}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-56.320579089951, -56.471935211386, -56.490664529945, -56.493371063582, -56.494110245537, -56.494128905565, -56.494129407285, -56.494400271798], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.4944002718, "kinetic_energy": 56.11820764026, "potential_energy": -112.61260791206, "virial_theorem": 1.99334106337, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, -0.0, -0.736925], "dipole_norm": 0.7369, "quadrupole_tensor": [[-4.598944, 0.0, 0.000189], [0.0, -4.598701, 0.0], [0.000189, 0.0, -6.333792]], "quadrupole_trace": -15.531437999999998, "quadrupole_anisotropy": 1.73497}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:42.186000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:42.286000"}, "cpu_time": 0.11, "wall_time": 0.11}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_nh3_std_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_nh3_std_dscf.json index e540f74..262f2c5 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_nh3_std_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_nh3_std_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-56.320579089951, -56.471935211386, -56.490664529945, -56.493371063582, -56.494110245537, -56.494128905565, -56.494129407285, -56.494400271798], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.4944002718, "kinetic_energy": 56.11820764026, "potential_energy": -112.61260791206, "virial_theorem": 1.99334106337, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, -0.0, -0.736925], "dipole_norm": 0.7369, "quadrupole_tensor": [[-4.598944, 0.0, 0.000189], [0.0, -4.598701, 0.0], [0.000189, 0.0, -6.333792]], "quadrupole_trace": -15.531437999999998, "quadrupole_anisotropy": 1.73497}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:47.404000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:47.477000"}, "cpu_time": 0.08, "wall_time": 0.08}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-56.320579089951, -56.471935211386, -56.490664529945, -56.493371063582, -56.494110245537, -56.494128905565, -56.494129407285, -56.494400271798], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.4944002718, "kinetic_energy": 56.11820764026, "potential_energy": -112.61260791206, "virial_theorem": 1.99334106337, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, -0.0, -0.736925], "dipole_norm": 0.7369, "quadrupole_tensor": [[-4.598944, 0.0, 0.000189], [0.0, -4.598701, 0.0], [0.000189, 0.0, -6.333792]], "quadrupole_trace": -15.531437999999998, "quadrupole_anisotropy": 1.73497}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:41.348000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:41.446000"}, "cpu_time": 0.11, "wall_time": 0.11}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/dscf_nh3_usemo_dscf.json b/turbomoleio/testfiles/integration/logs_json/dscf_nh3_usemo_dscf.json index 24fcdcd..d460c9b 100644 --- a/turbomoleio/testfiles/integration/logs_json/dscf_nh3_usemo_dscf.json +++ b/turbomoleio/testfiles/integration/logs_json/dscf_nh3_usemo_dscf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-56.494128811087, -56.494129254338, -56.494129390939, -56.494129408296, -56.494400272596], "first_index": 1, "n_steps": 5, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.4944002726, "kinetic_energy": 56.1182418227, "potential_energy": -112.6126420953, "virial_theorem": 1.99334166841, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, 0.0, -0.73693], "dipole_norm": 0.7369, "quadrupole_tensor": [[-4.598915, -0.0, 0.000189], [-0.0, -4.598672, -0.0], [0.000189, -0.0, -6.333771]], "quadrupole_trace": -15.531357, "quadrupole_anisotropy": 1.734978}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def2-SV(P)", "h": "def2-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:48.501000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:48.552000"}, "cpu_time": 0.06, "wall_time": 0.06}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-56.494128811087, -56.494129254338, -56.494129390939, -56.494129408296, -56.494400272596], "first_index": 1, "n_steps": 5, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.4944002726, "kinetic_energy": 56.1182418227, "potential_energy": -112.6126420953, "virial_theorem": 1.99334166841, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, 0.0, -0.73693], "dipole_norm": 0.7369, "quadrupole_tensor": [[-4.598915, -0.0, 0.000189], [-0.0, -4.598672, -0.0], [0.000189, -0.0, -6.333771]], "quadrupole_trace": -15.531357, "quadrupole_anisotropy": 1.734978}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def2-SV(P)", "h": "def2-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:43.339000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:43.415000"}, "cpu_time": 0.08, "wall_time": 0.08}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/jobex_dscf_h2o_sym_jobex.json b/turbomoleio/testfiles/integration/logs_json/jobex_dscf_h2o_sym_jobex.json index 923d0f8..b294ffb 100644 --- a/turbomoleio/testfiles/integration/logs_json/jobex_dscf_h2o_sym_jobex.json +++ b/turbomoleio/testfiles/integration/logs_json/jobex_dscf_h2o_sym_jobex.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "JobexOutput", "@version": "1.2.0", "energy": {"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-76.344574381957, -76.344600093751, -76.344609459025, -76.344610327661, -76.344928761874], "first_index": 1, "n_steps": 5, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "scfconv=7", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -76.34492876187, "kinetic_energy": 75.86645349735, "potential_energy": -152.21138225922, "virial_theorem": 1.99373271713, "wavefunction_norm": 0.99999999992, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": 0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, 0.0, 0.839034], "dipole_norm": 0.839, "quadrupole_tensor": [[-3.219445, 0.0, -0.0], [0.0, -5.313142, 0.0], [-0.0, 0.0, -5.380588]], "quadrupole_trace": -13.913174999999999, "quadrupole_anisotropy": 2.128222}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.6296462], "center_of_charge": [0.0, 0.0, -0.52965616], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.4004028097721529], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7740285118245188, 0.0, 0.2002014075319625], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7740285118245188, 0.0, 0.2002014075319625], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:55.397000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:55.419000"}, "cpu_time": 0.03, "wall_time": 0.03}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c2v", "n_reps": 4, "reps": ["a1", "a2", "b1", "b2"]}, "periodicity": null}, "gradient": {"@module": "turbomoleio.output.files", "@class": "GradOutput", "@version": "1.2.0", "gradients": [[0.0, 0.0, 0.01057571], [-0.004230632, 0.0, -0.005274898], [0.004230632, 0.0, -0.005274898]], "dielectric": [[-0.012339, 0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, -0.011831]], "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:55.343000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:55.358000"}, "cpu_time": 0.02, "wall_time": 0.02}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "grad"}, "memory": null}, "relax": {"@module": "turbomoleio.output.files", "@class": "StatptOutput", "@version": "1.2.0", "info": {"@module": "turbomoleio.output.data", "@class": "StatptData", "@version": "1.2.0", "max_trust_radius": 0.3, "min_trust_radius": 0.001, "init_trust_radius": 0.15, "min_grad_norm_for_gdiis": 0.01, "prev_steps_for_gdiis": 5, "hessian_update_method": "BFGS", "thr_energy_change": 1e-06, "thr_max_displ": 0.001, "thr_max_grad": 0.001, "thr_rms_displ": 0.0005, "thr_rms_grad": 0.0005, "use_defaults": true, "final_step_radius": null}, "gradients": {"@module": "turbomoleio.output.data", "@class": "RelaxGradientsData", "@version": "1.2.0", "norm_cartesian": 0.014258, "norm_internal": 0.00975833, "max_internal": null}, "convergence": {"@module": "turbomoleio.output.data", "@class": "RelaxConvergenceData", "@version": "1.2.0", "energy_change": {"value": 0.0020464, "thr": 1e-06, "conv": false}, "rms_displ": {"value": 0.0148221, "thr": 0.0005, "conv": false}, "max_displ": {"value": 0.0182798, "thr": 0.001, "conv": false}, "rms_grad": {"value": 0.0069002, "thr": 0.0005, "conv": false}, "max_grad": {"value": 0.009296, "thr": 0.001, "conv": false}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:55.377000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:55.380000"}, "cpu_time": 0.01, "wall_time": 0.01}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "statpt"}}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "JobexOutput", "@version": "1.4.0", "energy": {"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-76.344574381957, -76.344600093751, -76.344609459025, -76.344610327661, -76.344928761874], "first_index": 1, "n_steps": 5, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "scfconv=7", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -76.34492876187, "kinetic_energy": 75.86645349735, "potential_energy": -152.21138225923, "virial_theorem": 1.99373271713, "wavefunction_norm": 0.99999999992, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": 0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, 0.0, 0.839034], "dipole_norm": 0.839, "quadrupole_tensor": [[-3.219445, 0.0, 0.0], [0.0, -5.313142, 0.0], [0.0, 0.0, -5.380588]], "quadrupole_trace": -13.913174999999999, "quadrupole_anisotropy": 2.128222}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.6296462], "center_of_charge": [0.0, 0.0, -0.52965616], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.4004028097721529], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7740285118245188, 0.0, 0.2002014075319625], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7740285118245188, 0.0, 0.2002014075319625], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:54.753000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:54.797000"}, "cpu_time": 0.06, "wall_time": 0.06}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c2v", "n_reps": 4, "reps": ["a1", "a2", "b1", "b2"]}, "periodicity": null}, "gradient": {"@module": "turbomoleio.output.files", "@class": "GradOutput", "@version": "1.4.0", "gradients": [[0.0, 0.0, 0.01057571], [-0.004230632, 0.0, -0.005274898], [0.004230632, 0.0, -0.005274898]], "dielectric": [[-0.012339, 0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, -0.011831]], "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:54.644000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:54.669000"}, "cpu_time": 0.03, "wall_time": 0.03}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "grad"}, "memory": null}, "relax": {"@module": "turbomoleio.output.files", "@class": "StatptOutput", "@version": "1.4.0", "info": {"@module": "turbomoleio.output.data", "@class": "StatptData", "@version": "1.4.0", "max_trust_radius": 0.3, "min_trust_radius": 0.001, "init_trust_radius": 0.15, "min_grad_norm_for_gdiis": 0.01, "prev_steps_for_gdiis": 5, "hessian_update_method": "BFGS", "thr_energy_change": 1e-06, "thr_max_displ": 0.001, "thr_max_grad": 0.001, "thr_rms_displ": 0.0005, "thr_rms_grad": 0.0005, "use_defaults": true, "final_step_radius": null}, "gradients": {"@module": "turbomoleio.output.data", "@class": "RelaxGradientsData", "@version": "1.4.0", "norm_cartesian": 0.014258, "norm_internal": 0.00975833, "max_internal": null}, "convergence": {"@module": "turbomoleio.output.data", "@class": "RelaxConvergenceData", "@version": "1.4.0", "energy_change": {"value": 0.0020464, "thr": 1e-06, "conv": false}, "rms_displ": {"value": 0.0148221, "thr": 0.0005, "conv": false}, "max_displ": {"value": 0.0182798, "thr": 0.001, "conv": false}, "rms_grad": {"value": 0.0069002, "thr": 0.0005, "conv": false}, "max_grad": {"value": 0.009296, "thr": 0.001, "conv": false}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:54.708000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:54.715000"}, "cpu_time": 0.02, "wall_time": 0.02}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "statpt"}}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/jobex_dscf_nh3_sym_jobex.json b/turbomoleio/testfiles/integration/logs_json/jobex_dscf_nh3_sym_jobex.json index 653c146..9587127 100644 --- a/turbomoleio/testfiles/integration/logs_json/jobex_dscf_nh3_sym_jobex.json +++ b/turbomoleio/testfiles/integration/logs_json/jobex_dscf_nh3_sym_jobex.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "JobexOutput", "@version": "1.2.0", "energy": {"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-56.496367664096, -56.496377344389, -56.496382065476, -56.496382175207, -56.495953075147], "first_index": 1, "n_steps": 5, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "scfconv=7", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.49595307515, "kinetic_energy": 55.99930799902, "potential_energy": -112.49526107417, "virial_theorem": 1.991209192, "wavefunction_norm": 0.9999999999, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": 0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, 0.0, -0.733246], "dipole_norm": 0.7332, "quadrupole_tensor": [[-4.606041, -0.0, 0.0], [-0.0, -4.606041, 0.0], [0.0, 0.0, -7.010665]], "quadrupole_trace": -16.222749, "quadrupole_anisotropy": 2.404624}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, 0.42592658], "center_of_charge": [0.0, 0.0, 0.33482299], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.29530116175459575], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4766374863862201, 0.8255603442583244, -0.09843371882094122], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4766374863862201, -0.8255603442583244, -0.09843371882094122], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9532749727724402, 0.0, -0.09843371882094122], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:55.906000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:55.927000"}, "cpu_time": 0.03, "wall_time": 0.03}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}, "periodicity": null}, "gradient": {"@module": "turbomoleio.output.files", "@class": "GradOutput", "@version": "1.2.0", "gradients": [[0.0, 0.0, -0.005310351], [0.00130015, -0.002251926, 0.001782519], [0.00130015, 0.002251926, 0.001782519], [-0.0026003, 0.0, 0.001782519]], "dielectric": [[-0.007011, 0.0, 0.0], [0.0, -0.007011, 0.0], [0.0, 0.0, -0.003909]], "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:55.851000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:55.866000"}, "cpu_time": 0.02, "wall_time": 0.02}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "grad"}, "memory": null}, "relax": {"@module": "turbomoleio.output.files", "@class": "StatptOutput", "@version": "1.2.0", "info": {"@module": "turbomoleio.output.data", "@class": "StatptData", "@version": "1.2.0", "max_trust_radius": 0.3, "min_trust_radius": 0.001, "init_trust_radius": 0.15, "min_grad_norm_for_gdiis": 0.01, "prev_steps_for_gdiis": 5, "hessian_update_method": "BFGS", "thr_energy_change": 1e-06, "thr_max_displ": 0.001, "thr_max_grad": 0.001, "thr_rms_displ": 0.0005, "thr_rms_grad": 0.0005, "use_defaults": true, "final_step_radius": null}, "gradients": {"@module": "turbomoleio.output.data", "@class": "RelaxGradientsData", "@version": "1.2.0", "norm_cartesian": 0.00761686, "norm_internal": 0.00569995, "max_internal": null}, "convergence": {"@module": "turbomoleio.output.data", "@class": "RelaxConvergenceData", "@version": "1.2.0", "energy_change": {"value": 0.0014976, "thr": 1e-06, "conv": false}, "rms_displ": {"value": 0.0099679, "thr": 0.0005, "conv": false}, "max_displ": {"value": 0.0122804, "thr": 0.001, "conv": false}, "rms_grad": {"value": 0.0040305, "thr": 0.0005, "conv": false}, "max_grad": {"value": 0.0053311, "thr": 0.001, "conv": false}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:55.885000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:55.888000"}, "cpu_time": 0.01, "wall_time": 0.01}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "statpt"}}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "JobexOutput", "@version": "1.4.0", "energy": {"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": null, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-56.496367664096, -56.496377344389, -56.496382065476, -56.496382175207, -56.495953075147], "first_index": 1, "n_steps": 5, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "scfconv=7", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.49595307515, "kinetic_energy": 55.99930799902, "potential_energy": -112.49526107417, "virial_theorem": 1.991209192, "wavefunction_norm": 0.9999999999, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": 0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, 0.0, -0.733246], "dipole_norm": 0.7332, "quadrupole_tensor": [[-4.606041, -0.0, -0.0], [-0.0, -4.606041, 0.0], [-0.0, 0.0, -7.010665]], "quadrupole_trace": -16.222749, "quadrupole_anisotropy": 2.404624}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, 0.42592658], "center_of_charge": [0.0, 0.0, 0.33482299], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.29530116175459575], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4766374863862201, 0.8255603442583244, -0.09843371882094122], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.4766374863862201, -0.8255603442583244, -0.09843371882094122], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9532749727724402, 0.0, -0.09843371882094122], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:55.676000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:55.711000"}, "cpu_time": 0.04, "wall_time": 0.04}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "dscf"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}, "periodicity": null}, "gradient": {"@module": "turbomoleio.output.files", "@class": "GradOutput", "@version": "1.4.0", "gradients": [[0.0, 0.0, -0.005310351], [0.00130015, -0.002251926, 0.001782519], [0.00130015, 0.002251926, 0.001782519], [-0.0026003, 0.0, 0.001782519]], "dielectric": [[-0.007011, 0.0, 0.0], [0.0, -0.007011, 0.0], [0.0, 0.0, -0.003909]], "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:55.587000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:55.611000"}, "cpu_time": 0.03, "wall_time": 0.03}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "grad"}, "memory": null}, "relax": {"@module": "turbomoleio.output.files", "@class": "StatptOutput", "@version": "1.4.0", "info": {"@module": "turbomoleio.output.data", "@class": "StatptData", "@version": "1.4.0", "max_trust_radius": 0.3, "min_trust_radius": 0.001, "init_trust_radius": 0.15, "min_grad_norm_for_gdiis": 0.01, "prev_steps_for_gdiis": 5, "hessian_update_method": "BFGS", "thr_energy_change": 1e-06, "thr_max_displ": 0.001, "thr_max_grad": 0.001, "thr_rms_displ": 0.0005, "thr_rms_grad": 0.0005, "use_defaults": true, "final_step_radius": null}, "gradients": {"@module": "turbomoleio.output.data", "@class": "RelaxGradientsData", "@version": "1.4.0", "norm_cartesian": 0.00761686, "norm_internal": 0.00569995, "max_internal": null}, "convergence": {"@module": "turbomoleio.output.data", "@class": "RelaxConvergenceData", "@version": "1.4.0", "energy_change": {"value": 0.0014976, "thr": 1e-06, "conv": false}, "rms_displ": {"value": 0.0099679, "thr": 0.0005, "conv": false}, "max_displ": {"value": 0.0122804, "thr": 0.001, "conv": false}, "rms_grad": {"value": 0.0040305, "thr": 0.0005, "conv": false}, "max_grad": {"value": 0.0053311, "thr": 0.001, "conv": false}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:55.643000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:55.648000"}, "cpu_time": 0.01, "wall_time": 0.01}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "statpt"}}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/jobex_riper_graphene_jobex.json b/turbomoleio/testfiles/integration/logs_json/jobex_riper_graphene_jobex.json index 57daf4f..7e4d845 100644 --- a/turbomoleio/testfiles/integration/logs_json/jobex_riper_graphene_jobex.json +++ b/turbomoleio/testfiles/integration/logs_json/jobex_riper_graphene_jobex.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "JobexOutput", "@version": "1.2.0", "energy": {"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": null, "scf": null, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -75.9510887923, "kinetic_energy": 74.8134533586, "potential_energy": null, "virial_theorem": null, "wavefunction_norm": null, "coulomb_energy": -139.9481011587, "xc_energy": -10.8164409923, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": null, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [1.20303514, 1.99809914, 0.5], "center_of_charge": [1.20303514, 1.99809914, 0.5], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.006954198192398101, 1.4448600484584555, 0.2645885948679558], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.280191752907626, 0.6698370168590821, 0.2645886160350442], "properties": {}}]}}, "basis": null, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:19.801000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:29.703000"}, "cpu_time": 9.89, "wall_time": 9.91}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "riper"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": null, "smearing": null, "symmetry": null, "periodicity": {"@module": "turbomoleio.output.data", "@class": "PeriodicityData", "@version": "1.2.0", "periodicity": 2, "lattice_params": [2.538636555574969, 2.5390683483037497, 117.911], "shortest_interatomic_distance": 1.5024928549168879, "direct_space_vectors": [[2.538636555574969, 0.0, 0.0], [-1.1885197123179845, 2.2437221218178736, 0.0]], "reciprocal_space_vectors": [[2.47502357058244, 1.311042153187453, -0.0], [0.0, 2.8003402252929464, -0.0]]}}, "gradient": null, "relax": {"@module": "turbomoleio.output.files", "@class": "StatptOutput", "@version": "1.2.0", "info": {"@module": "turbomoleio.output.data", "@class": "StatptData", "@version": "1.2.0", "max_trust_radius": 0.3, "min_trust_radius": 0.001, "init_trust_radius": 0.15, "min_grad_norm_for_gdiis": 0.01, "prev_steps_for_gdiis": 5, "hessian_update_method": "BFGS", "thr_energy_change": 1e-06, "thr_max_displ": 0.001, "thr_max_grad": 0.001, "thr_rms_displ": 0.0005, "thr_rms_grad": 0.0005, "use_defaults": true, "final_step_radius": 0.15}, "gradients": {"@module": "turbomoleio.output.data", "@class": "RelaxGradientsData", "@version": "1.2.0", "norm_cartesian": 0.0598962, "norm_internal": null, "max_internal": null}, "convergence": {"@module": "turbomoleio.output.data", "@class": "RelaxConvergenceData", "@version": "1.2.0", "energy_change": {"value": 0.0034118, "thr": 1e-06, "conv": false}, "rms_displ": {"value": 0.0387298, "thr": 0.0005, "conv": false}, "max_displ": {"value": 0.0762466, "thr": 0.001, "conv": false}, "rms_grad": {"value": 0.0156121, "thr": 0.0005, "conv": false}, "max_grad": {"value": 0.0364854, "thr": 0.001, "conv": false}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:19.780000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:19.784000"}, "cpu_time": 0.01, "wall_time": 0.01}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "statpt"}}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "JobexOutput", "@version": "1.4.0", "energy": {"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": null, "scf": null, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -75.9510887923, "kinetic_energy": 74.8134533598, "potential_energy": null, "virial_theorem": null, "wavefunction_norm": null, "coulomb_energy": -139.9481011597, "xc_energy": -10.8164409924, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": null, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [1.20303514, 1.99809914, 0.5], "center_of_charge": [1.20303514, 1.99809914, 0.5], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-0.006954198192398101, 1.4448600484584555, 0.2645885948679558], "properties": {}, "label": "C"}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.280191752907626, 0.6698370168590821, 0.2645886160350442], "properties": {}, "label": "C"}]}}, "basis": null, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:04:42.271000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:01.140000"}, "cpu_time": 18.81, "wall_time": 18.88}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "riper"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": null, "smearing": null, "symmetry": null, "periodicity": {"@module": "turbomoleio.output.data", "@class": "PeriodicityData", "@version": "1.4.0", "periodicity": 2, "lattice_params": [2.538636555574969, 2.5390683483037497, 117.911], "shortest_interatomic_distance": 1.5024928549168879, "direct_space_vectors": [[2.538636555574969, 0.0, 0.0], [-1.1885197123179845, 2.2437221218178736, 0.0]], "reciprocal_space_vectors": [[2.47502357058244, 1.311042153187453, -0.0], [0.0, 2.8003402252929464, -0.0]]}}, "gradient": null, "relax": {"@module": "turbomoleio.output.files", "@class": "StatptOutput", "@version": "1.4.0", "info": {"@module": "turbomoleio.output.data", "@class": "StatptData", "@version": "1.4.0", "max_trust_radius": 0.3, "min_trust_radius": 0.001, "init_trust_radius": 0.15, "min_grad_norm_for_gdiis": 0.01, "prev_steps_for_gdiis": 5, "hessian_update_method": "BFGS", "thr_energy_change": 1e-06, "thr_max_displ": 0.001, "thr_max_grad": 0.001, "thr_rms_displ": 0.0005, "thr_rms_grad": 0.0005, "use_defaults": true, "final_step_radius": 0.15}, "gradients": {"@module": "turbomoleio.output.data", "@class": "RelaxGradientsData", "@version": "1.4.0", "norm_cartesian": 0.0598962, "norm_internal": null, "max_internal": null}, "convergence": {"@module": "turbomoleio.output.data", "@class": "RelaxConvergenceData", "@version": "1.4.0", "energy_change": {"value": 0.0034118, "thr": 1e-06, "conv": false}, "rms_displ": {"value": 0.0387298, "thr": 0.0005, "conv": false}, "max_displ": {"value": 0.0762466, "thr": 0.001, "conv": false}, "rms_grad": {"value": 0.0156121, "thr": 0.0005, "conv": false}, "max_grad": {"value": 0.0364854, "thr": 0.001, "conv": false}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:04:42.234000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:04:42.242000"}, "cpu_time": 0.02, "wall_time": 0.02}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "statpt"}}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_aoforce_h2o_nosym_aoforce.json b/turbomoleio/testfiles/integration/logs_json/ridft_aoforce_h2o_nosym_aoforce.json index 5fdd941..c9301e5 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_aoforce_h2o_nosym_aoforce.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_aoforce_h2o_nosym_aoforce.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "AoforceOutput", "@version": "1.2.0", "numerical_integration": {"@module": "turbomoleio.output.data", "@class": "AoforceNumericalIntegrationData", "@version": "1.2.0", "core_memory_dft": 500, "memory_per_atom": 4, "atoms_per_loop": 3, "construction_timings": [[" first deriv. of -> Dip. deriv.", 0.0, 0.0], [" first deriv. of \n -> RHS\n second deriv. of -> Hessian\n -> Hessian\n nucl. rep. -> Hessian", 0.0, 0.0], [" second deriv. of 2e energy -> Hessian\n treating Coulomb (and exchange) contribution", 0.01, 0.01], [" second deriv. of 2e energy -> Hessian\n treating exchange-correlation contribution", 0.09, 0.09], ["", 0.0, 0.0], [" *S(i,j)xi -> Dip. deriv.", 0.0, 0.0], [" epsilon(i)*S(i,j)xi*S(i,j)chi -> Hessian", 0.0, 0.0], [" G(a,i)[S(k,l)xi] -> RHS\n G(i,j)[S(k,l)xi]*S(i,j)chi -> Hessian", 0.01, 0.01], [" G(mu,nu)[D(kap,lam)]xi", 0.04, 0.04], [" F(a,i)xi -> RHS\n F(i,j)xi*S(i,j)chi -> Hessian", 0.0, 0.0], [" epsilon(i)*S(a,i)xi -> RHS", 0.0, 0.0], [" *U(a,i)xi -> Dip. deriv.", 0.0, 0.0], [" RHS(a,i)xi*U(a,i)chi -> Hessian", 0.0, 0.0]]}, "rotational": {"@module": "turbomoleio.output.data", "@class": "AoforceRotationalData", "@version": "1.2.0", "b": [28.3859581012, 9.7579343128, 14.8694417457], "intensities": [0.0, 0.0, 0.6939393566], "m": [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], "dipole_moment": [0.0, -0.0, 0.8330302255]}, "vibrational": {"@module": "turbomoleio.output.data", "@class": "AoforceVibrationalData", "@version": "1.2.0", "frequencies": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1485.16, 3998.09, 4123.64], "symmetries": [null, null, null, null, null, null, "a", "a", "a"], "ir": [null, null, null, null, null, null, true, true, true], "dDIP_dQ": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0063, 0.0008, 0.0038], "intensities": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 71.59, 1.18, 25.74], "intensities_perc": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 100.0, 1.64, 35.95], "raman": [null, null, null, null, null, null, true, true, true], "eigenvectors": [[[0.42068, 0.0, 0.06389], [0.37161, 0.0, 0.12778], [0.37161, -0.72555, 0.0]], [[0.0, 1.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], [[0.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 0.0]], [[-0.04941, 0.0, 0.09804], [0.39216, 0.0, -0.47691], [0.39216, 0.0, 0.673]], [[0.05104, 0.0, 0.26405], [-0.15175, 0.0, 0.5281], [-0.15175, 0.77636, 0.0]], [[0.10095, 0.0, -0.13691], [0.2061, 0.0, -0.27383], [0.2061, 0.90062, 0.0]], [[-0.0, 0.0, 0.07052], [0.42926, 0.0, -0.55969], [-0.42926, 0.0, -0.55969]], [[0.0, 0.0, 0.05009], [-0.58368, 0.0, -0.39757], [0.58368, -0.0, -0.39757]], [[0.07049, 0.0, -0.0], [-0.55941, 0.0, -0.42963], [-0.55941, -0.0, 0.42963]]], "reduced_masses": [3.722, 15.999, 1.008, 1.189, 2.092, 1.442, 1.083, 1.046, 1.082], "energies": {"zpve": 0.0218861, "scf": -76.3430062, "total": -76.3211201}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:33.321000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:33.561000"}, "cpu_time": 0.25, "wall_time": 0.25}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "force"}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "AoforceOutput", "@version": "1.4.0", "numerical_integration": {"@module": "turbomoleio.output.data", "@class": "AoforceNumericalIntegrationData", "@version": "1.4.0", "core_memory_dft": 500, "memory_per_atom": 4, "atoms_per_loop": 3, "construction_timings": [[" first deriv. of -> Dip. deriv.", 0.0, 0.0], [" first deriv. of \n -> RHS\n second deriv. of -> Hessian\n -> Hessian\n nucl. rep. -> Hessian", 0.0, 0.0], [" second deriv. of 2e energy -> Hessian\n treating Coulomb (and exchange) contribution", 0.01, 0.01], [" second deriv. of 2e energy -> Hessian\n treating exchange-correlation contribution", 0.13, 0.13], ["", 0.0, 0.0], [" *S(i,j)xi -> Dip. deriv.", 0.0, 0.0], [" epsilon(i)*S(i,j)xi*S(i,j)chi -> Hessian", 0.0, 0.0], [" G(a,i)[S(k,l)xi] -> RHS\n G(i,j)[S(k,l)xi]*S(i,j)chi -> Hessian", 0.02, 0.02], [" G(mu,nu)[D(kap,lam)]xi", 0.06, 0.06], [" F(a,i)xi -> RHS\n F(i,j)xi*S(i,j)chi -> Hessian", 0.0, 0.0], [" epsilon(i)*S(a,i)xi -> RHS", 0.0, 0.0], [" *U(a,i)xi -> Dip. deriv.", 0.0, 0.0], [" RHS(a,i)xi*U(a,i)chi -> Hessian", 0.0, 0.0]]}, "rotational": {"@module": "turbomoleio.output.data", "@class": "AoforceRotationalData", "@version": "1.4.0", "b": [28.3859581012, 9.7579343128, 14.8694417457], "intensities": [0.0, 0.0, 0.6939393566], "m": [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], "dipole_moment": [0.0, 0.0, 0.8330302255]}, "vibrational": {"@module": "turbomoleio.output.data", "@class": "AoforceVibrationalData", "@version": "1.4.0", "frequencies": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1485.16, 3998.09, 4123.64], "symmetries": [null, null, null, null, null, null, "a", "a", "a"], "ir": [null, null, null, null, null, null, true, true, true], "dDIP_dQ": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0063, 0.0008, 0.0038], "intensities": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 71.59, 1.18, 25.74], "intensities_perc": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 100.0, 1.64, 35.95], "raman": [null, null, null, null, null, null, true, true, true], "eigenvectors": [[[0.10095, 0.0, -0.13691], [0.2061, 0.0, -0.27383], [0.2061, 0.90062, 0.0]], [[-0.04941, 0.0, 0.09804], [0.39216, 0.0, -0.47691], [0.39216, -0.0, 0.673]], [[0.05104, 0.0, 0.26405], [-0.15175, 0.0, 0.5281], [-0.15175, 0.77636, 0.0]], [[0.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 0.0]], [[0.0, 1.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], [[0.42068, 0.0, 0.06389], [0.37161, 0.0, 0.12778], [0.37161, -0.72555, 0.0]], [[-0.0, 0.0, 0.07052], [0.42926, 0.0, -0.55969], [-0.42926, -0.0, -0.55969]], [[0.0, 0.0, 0.05009], [-0.58368, 0.0, -0.39757], [0.58368, -0.0, -0.39757]], [[0.07049, 0.0, -0.0], [-0.55941, 0.0, -0.42963], [-0.55941, -0.0, 0.42963]]], "reduced_masses": [1.442, 1.189, 2.092, 1.008, 15.999, 3.722, 1.083, 1.046, 1.082], "energies": {"zpve": 0.0218861, "scf": -76.3430062, "total": -76.3211201}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:24.583000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:24.944000"}, "cpu_time": 0.37, "wall_time": 0.37}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "force"}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_aoforce_h2o_nosym_ridft.json b/turbomoleio/testfiles/integration/logs_json/ridft_aoforce_h2o_nosym_ridft.json index fd648d1..6ca5881 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_aoforce_h2o_nosym_ridft.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_aoforce_h2o_nosym_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-76.143950116053, -76.31778223256, -76.33764333411, -76.342495594669, -76.342720836878, -76.342728321392, -76.342728485437, -76.343006182275], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -76.34300618227, "kinetic_energy": 75.98693877248, "potential_energy": -152.32994495476, "virial_theorem": 1.99533595247, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, -0.0, 0.83303], "dipole_norm": 0.833, "quadrupole_tensor": [[-3.238776, -0.0, 0.0], [-0.0, -5.263831, -0.0], [0.0, -0.0, -4.332467]], "quadrupole_trace": -12.835073999999999, "quadrupole_anisotropy": 1.755627}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 47}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:33.066000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:33.108000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-76.143950116053, -76.31778223256, -76.33764333411, -76.342495594669, -76.342720836878, -76.342728321392, -76.342728485437, -76.343006182275], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -76.34300618227, "kinetic_energy": 75.98693877248, "potential_energy": -152.32994495476, "virial_theorem": 1.99533595247, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, 0.0, 0.83303], "dipole_norm": 0.833, "quadrupole_tensor": [[-3.238776, -0.0, 0.0], [-0.0, -5.263831, 0.0], [0.0, 0.0, -4.332467]], "quadrupole_trace": -12.835073999999999, "quadrupole_anisotropy": 1.755627}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 47}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:24.271000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:24.345000"}, "cpu_time": 0.08, "wall_time": 0.08}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_aoforce_nh3_nosym_aoforce.json b/turbomoleio/testfiles/integration/logs_json/ridft_aoforce_nh3_nosym_aoforce.json index 99f34ee..75b3d5a 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_aoforce_nh3_nosym_aoforce.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_aoforce_nh3_nosym_aoforce.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "AoforceOutput", "@version": "1.2.0", "numerical_integration": {"@module": "turbomoleio.output.data", "@class": "AoforceNumericalIntegrationData", "@version": "1.2.0", "core_memory_dft": 500, "memory_per_atom": 5, "atoms_per_loop": 4, "construction_timings": [[" first deriv. of -> Dip. deriv.", 0.0, 0.0], [" first deriv. of \n -> RHS\n second deriv. of -> Hessian\n -> Hessian\n nucl. rep. -> Hessian", 0.0, 0.0], [" second deriv. of 2e energy -> Hessian\n treating Coulomb (and exchange) contribution", 0.02, 0.02], [" second deriv. of 2e energy -> Hessian\n treating exchange-correlation contribution", 0.17, 0.17], ["", 0.0, 0.0], [" *S(i,j)xi -> Dip. deriv.", 0.0, 0.0], [" epsilon(i)*S(i,j)xi*S(i,j)chi -> Hessian", 0.0, 0.0], [" G(a,i)[S(k,l)xi] -> RHS\n G(i,j)[S(k,l)xi]*S(i,j)chi -> Hessian", 0.02, 0.02], [" G(mu,nu)[D(kap,lam)]xi", 0.07, 0.07], [" F(a,i)xi -> RHS\n F(i,j)xi*S(i,j)chi -> Hessian", 0.0, 0.0], [" epsilon(i)*S(a,i)xi -> RHS", 0.0, 0.0], [" *U(a,i)xi -> Dip. deriv.", 0.0, 0.0], [" RHS(a,i)xi*U(a,i)chi -> Hessian", 0.0, 0.0]]}, "rotational": {"@module": "turbomoleio.output.data", "@class": "AoforceRotationalData", "@version": "1.2.0", "b": [10.0684567645, 10.0684567645, 6.4552740504], "intensities": [1.46e-08, 0.0, 0.5418558324], "m": [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], "dipole_moment": [-0.0001207395, -0.0, -0.7361085738]}, "vibrational": {"@module": "turbomoleio.output.data", "@class": "AoforceVibrationalData", "@version": "1.2.0", "frequencies": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 867.91, 1580.63, 1581.07, 3587.59, 3736.32, 3736.46], "symmetries": [null, null, null, null, null, null, "a", "a", "a", "a", "a", "a"], "ir": [null, null, null, null, null, null, true, true, true, true, true, true], "dDIP_dQ": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0099, 0.003, 0.003, 0.0005, 0.0004, 0.0004], "intensities": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 174.09, 15.85, 15.89, 0.43, 0.26, 0.28], "intensities_perc": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 100.0, 9.1, 9.13, 0.25, 0.15, 0.16], "raman": [null, null, null, null, null, null, true, true, true, true, true, true], "eigenvectors": [[[-0.12892, 0.32506, -0.11616], [-0.16808, -0.09953, -0.21068], [0.17109, 0.48792, -0.13778], [-0.50724, 0.48792, 0.0]], [[0.02072, -0.03652, -0.0097], [-0.23936, 0.17733, -0.63753], [-0.29854, 0.07483, 0.60842], [-0.18018, 0.07483, 0.0]], [[-0.11789, -0.06404, 0.24889], [-0.08737, -0.41317, 0.32255], [0.30283, 0.26268, 0.42412], [-0.47758, 0.26268, 0.0]], [[0.12926, -0.10823, -0.12208], [0.07413, -0.65384, -0.25517], [0.52364, 0.12473, -0.11106], [-0.37538, 0.12473, 0.0]], [[-0.30698, -0.15682, -0.12358], [-0.32694, -0.28623, -0.17176], [-0.34769, -0.32216, -0.42008], [-0.3062, -0.32216, 0.22112]], [[0.06577, 0.06851, 0.10345], [-0.09281, -0.19468, -0.27935], [-0.0903, -0.19032, -0.24928], [-0.09532, -0.19032, 0.83899]], [[-2e-05, 0.0, -0.11457], [0.2175, -0.0, 0.53061], [-0.1086, 0.18851, 0.53073], [-0.1086, -0.18851, 0.53073]], [[-0.06583, 0.0, 3e-05], [-0.15022, -0.0, -0.25274], [0.53248, 0.39389, 0.1262], [0.53248, -0.39389, 0.1262]], [[0.0, 0.06581, 0.0], [0.0, -0.75989, 0.0], [-0.39407, -0.07734, 0.21874], [0.39407, -0.07734, -0.21874]], [[-8e-05, -0.0, 0.03979], [0.54732, 0.0, -0.18461], [-0.27309, 0.47318, -0.18414], [-0.27309, -0.47318, -0.18414]], [[0.07962, 0.0, 4e-05], [-0.75366, 0.0, 0.3054], [-0.1764, 0.33419, -0.15296], [-0.1764, -0.33419, -0.15296]], [[0.0, -0.07964, -0.0], [-0.0, -0.01643, 0.0], [-0.33368, 0.56152, -0.26467], [0.33368, 0.56152, 0.26467]]], "reduced_masses": [2.773, 1.032, 2.047, 1.571, 2.751, 1.264, 1.179, 1.064, 1.064, 1.029, 1.09, 1.09], "energies": {"zpve": 0.0343775, "scf": -56.4945857, "total": -56.4602081}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:34.002000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:34.405000"}, "cpu_time": 0.41, "wall_time": 0.41}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "force"}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "AoforceOutput", "@version": "1.4.0", "numerical_integration": {"@module": "turbomoleio.output.data", "@class": "AoforceNumericalIntegrationData", "@version": "1.4.0", "core_memory_dft": 500, "memory_per_atom": 5, "atoms_per_loop": 4, "construction_timings": [[" first deriv. of -> Dip. deriv.", 0.0, 0.0], [" first deriv. of \n -> RHS\n second deriv. of -> Hessian\n -> Hessian\n nucl. rep. -> Hessian", 0.0, 0.0], [" second deriv. of 2e energy -> Hessian\n treating Coulomb (and exchange) contribution", 0.03, 0.03], [" second deriv. of 2e energy -> Hessian\n treating exchange-correlation contribution", 0.26, 0.26], ["", 0.0, 0.0], [" *S(i,j)xi -> Dip. deriv.", 0.0, 0.0], [" epsilon(i)*S(i,j)xi*S(i,j)chi -> Hessian", 0.0, 0.0], [" G(a,i)[S(k,l)xi] -> RHS\n G(i,j)[S(k,l)xi]*S(i,j)chi -> Hessian", 0.04, 0.04], [" G(mu,nu)[D(kap,lam)]xi", 0.1, 0.1], [" F(a,i)xi -> RHS\n F(i,j)xi*S(i,j)chi -> Hessian", 0.0, 0.0], [" epsilon(i)*S(a,i)xi -> RHS", 0.0, 0.0], [" *U(a,i)xi -> Dip. deriv.", 0.0, 0.0], [" RHS(a,i)xi*U(a,i)chi -> Hessian", 0.0, 0.0]]}, "rotational": {"@module": "turbomoleio.output.data", "@class": "AoforceRotationalData", "@version": "1.4.0", "b": [10.0684567645, 10.0684567645, 6.4552740504], "intensities": [1.46e-08, 0.0, 0.5418558324], "m": [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], "dipole_moment": [-0.0001207395, -0.0, -0.7361085738]}, "vibrational": {"@module": "turbomoleio.output.data", "@class": "AoforceVibrationalData", "@version": "1.4.0", "frequencies": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 867.91, 1580.63, 1581.07, 3587.59, 3736.32, 3736.46], "symmetries": [null, null, null, null, null, null, "a", "a", "a", "a", "a", "a"], "ir": [null, null, null, null, null, null, true, true, true, true, true, true], "dDIP_dQ": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0099, 0.003, 0.003, 0.0005, 0.0004, 0.0004], "intensities": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 174.09, 15.85, 15.89, 0.43, 0.26, 0.28], "intensities_perc": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 100.0, 9.1, 9.13, 0.25, 0.15, 0.16], "raman": [null, null, null, null, null, null, true, true, true, true, true, true], "eigenvectors": [[[0.04926, 0.07979, 0.04178], [0.05121, 0.05677, 0.0465], [0.27427, 0.44313, 0.52976], [-0.17186, 0.44313, -0.45091]], [[-0.05486, 0.3304, -0.09208], [0.00707, 0.68884, 0.05742], [-0.37246, 0.03147, -0.33366], [0.38661, 0.03147, 0.0]], [[-0.02986, -0.03364, 0.28182], [0.10055, 0.42099, 0.59663], [-0.24162, -0.17168, 0.24883], [0.44273, -0.17168, 0.0]], [[0.01514, -0.05142, -0.02084], [-0.21509, 0.35779, -0.5766], [-0.46299, -0.07159, 0.51407], [0.03282, -0.07159, 0.0]], [[0.43431, -0.019, -0.05364], [0.44215, 0.20725, -0.03473], [0.22007, -0.17739, -0.12619], [0.66422, -0.17739, 0.0]], [[0.07694, 0.12891, 0.15075], [-0.13576, -0.26037, -0.36272], [0.04041, 0.04477, 0.01896], [-0.31194, 0.04477, 0.79602]], [[-2e-05, 0.0, -0.11457], [0.2175, -0.0, 0.53061], [-0.1086, 0.18851, 0.53073], [-0.1086, -0.18851, 0.53073]], [[-0.06583, 0.0, 3e-05], [-0.15022, -0.0, -0.25274], [0.53248, 0.39389, 0.1262], [0.53248, -0.39389, 0.1262]], [[0.0, 0.06581, 0.0], [0.0, -0.75989, 0.0], [-0.39407, -0.07734, 0.21874], [0.39407, -0.07734, -0.21874]], [[-8e-05, -0.0, 0.03979], [0.54732, 0.0, -0.18461], [-0.27309, 0.47318, -0.18414], [-0.27309, -0.47318, -0.18414]], [[0.07962, 0.0, 4e-05], [-0.75366, 0.0, 0.3054], [-0.1764, 0.33419, -0.15296], [-0.1764, -0.33419, -0.15296]], [[0.0, -0.07964, -0.0], [-0.0, -0.01643, 0.0], [-0.33368, 0.56152, -0.26467], [0.33368, 0.56152, 0.26467]]], "reduced_masses": [1.145, 2.576, 2.067, 1.051, 3.502, 1.596, 1.179, 1.064, 1.064, 1.029, 1.09, 1.09], "energies": {"zpve": 0.0343775, "scf": -56.4945857, "total": -56.4602081}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:25.570000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:26.196000"}, "cpu_time": 0.64, "wall_time": 0.64}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "force"}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_aoforce_nh3_nosym_ridft.json b/turbomoleio/testfiles/integration/logs_json/ridft_aoforce_nh3_nosym_ridft.json index 6b275b2..eacd4ad 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_aoforce_nh3_nosym_ridft.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_aoforce_nh3_nosym_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-56.3207476399, -56.472053896753, -56.490830829233, -56.493554753665, -56.494295585475, -56.494314341459, -56.494314855701, -56.494585654845], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.49458565484, "kinetic_energy": 56.11885549554, "potential_energy": -112.61344115039, "virial_theorem": 1.99334927135, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, -0.0, -0.736109], "dipole_norm": 0.7361, "quadrupole_tensor": [[-4.598749, 0.0, 0.00019], [0.0, -4.598508, 0.0], [0.00019, 0.0, -6.333052]], "quadrupole_trace": -15.53031, "quadrupole_anisotropy": 1.734423}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 52}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:33.839000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:33.892000"}, "cpu_time": 0.06, "wall_time": 0.06}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-56.3207476399, -56.472053896754, -56.490830829233, -56.493554753665, -56.494295585475, -56.494314341459, -56.494314855701, -56.494585654845], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.49458565484, "kinetic_energy": 56.11885549554, "potential_energy": -112.61344115039, "virial_theorem": 1.99334927135, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, -0.0, -0.736109], "dipole_norm": 0.7361, "quadrupole_tensor": [[-4.598749, 0.0, 0.00019], [0.0, -4.598508, 0.0], [0.00019, 0.0, -6.333052]], "quadrupole_trace": -15.53031, "quadrupole_anisotropy": 1.734423}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 52}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:25.235000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:25.330000"}, "cpu_time": 0.1, "wall_time": 0.1}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_egrad_statpt_h2o_ex_irrep_egrad.json b/turbomoleio/testfiles/integration/logs_json/ridft_egrad_statpt_h2o_ex_irrep_egrad.json index ba7e620..8a7d375 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_egrad_statpt_h2o_ex_irrep_egrad.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_egrad_statpt_h2o_ex_irrep_egrad.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "EgradOutput", "@version": "1.2.0", "gradients": [[0.0, 0.0, 0.0238592], [-0.1107039, 0.0, -0.01192161], [0.1107039, 0.0, -0.01192161]], "dielectric": [[-0.313765, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, -0.025962]], "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "escf": {"@module": "turbomoleio.output.data", "@class": "EscfData", "@version": "1.2.0", "calc_type": "RPA SINGLET-EXCITATION", "iterations": {"@module": "turbomoleio.output.data", "@class": "EscfIterationData", "@version": "1.2.0", "steps": [[["a1", 0, 0.1171207678382255]], [["a1", 0, 0.02842384421661941]], [["a1", 0, 0.002048234724753806]], [["a1", 0, 0.0003443920881340816]], [["a1", 0, 2.432028598167375e-05]], [["a1", 1, 4.927959260153112e-07]]], "converged": true}, "residuum_convergence_criterium": 1e-05, "n_occupied_orbitals": 5, "orbital_characterization": "scfconv=7", "max_davidson_iter": 35, "machine_precision": 2.22e-16, "max_core_mem": 500.0, "max_cao_basis_vectors": 151353, "max_treated_vectors": 2, "irrep_data": {"a1": {"tensor_space_dim": 24, "n_roots": 1}}, "gs_tot_en": -76.34300618267, "excitations": {"a1": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.98670154669637, "osc_stre": 0.07848247395696169, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 0.92, "spin": null}, "coeff": 99.2}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.574806], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.436188, "anisotropy": 0.673134, "moment": [[0.558475, 0.0, 0.0], [0.0, 0.090715, 0.0], [0.0, 0.0, -0.213002]]}}]}]}}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.60378908], "center_of_charge": [0.0, 0.0, -0.50790525], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.38395982917561094], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 47}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:33.625000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:33.680000"}, "cpu_time": 0.07, "wall_time": 0.07}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "egrad"}, "cosmo": null, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 3.3e-11, "thize": 1e-05, "thime": 5}, "ex_state": 1} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "EgradOutput", "@version": "1.4.0", "gradients": [[0.0, 0.0, 0.0238592], [-0.1107039, 0.0, -0.01192161], [0.1107039, 0.0, -0.01192161]], "dielectric": [[-0.313765, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, -0.025962]], "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "escf": {"@module": "turbomoleio.output.data", "@class": "EscfData", "@version": "1.4.0", "calc_type": "RPA SINGLET-EXCITATION", "iterations": {"@module": "turbomoleio.output.data", "@class": "EscfIterationData", "@version": "1.4.0", "steps": [[["a1", 0, 0.1171207678382341]], [["a1", 0, 0.02842384421661671]], [["a1", 0, 0.002048234724753847]], [["a1", 0, 0.0003443920881340498]], [["a1", 0, 2.432028598166631e-05]], [["a1", 1, 4.927959260747763e-07]]], "converged": true}, "residuum_convergence_criterium": 1e-05, "n_occupied_orbitals": 5, "orbital_characterization": "scfconv=7", "max_davidson_iter": 35, "machine_precision": 2.22e-16, "max_core_mem": 500.0, "max_cao_basis_vectors": 151353, "max_treated_vectors": 2, "irrep_data": {"a1": {"tensor_space_dim": 24, "n_roots": 1}}, "gs_tot_en": -76.34300618267, "excitations": {"a1": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.98670154669637, "osc_stre": 0.07848247395696697, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 0.92, "spin": null}, "coeff": 99.2}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.574806], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.436188, "anisotropy": 0.673134, "moment": [[0.558475, 0.0, 0.0], [0.0, 0.090715, 0.0], [0.0, 0.0, -0.213002]]}}]}]}}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.60378908], "center_of_charge": [0.0, 0.0, -0.50790525], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.38395982917561094], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 47}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:07.586000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:07.667000"}, "cpu_time": 0.09, "wall_time": 0.09}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "egrad"}, "cosmo": null, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 3.3e-11, "thize": 1e-05, "thime": 5}, "ex_state": 1} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_egrad_statpt_h2o_ex_irrep_ridft.json b/turbomoleio/testfiles/integration/logs_json/ridft_egrad_statpt_h2o_ex_irrep_ridft.json index 0d9c52b..d028e4b 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_egrad_statpt_h2o_ex_irrep_ridft.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_egrad_statpt_h2o_ex_irrep_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-76.143950116062, -76.317782232563, -76.337643334108, -76.342495594669, -76.342720836877, -76.342728321392, -76.342728485437, -76.342728487809, -76.343006182667], "first_index": 1, "n_steps": 9, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -76.34300618267, "kinetic_energy": 75.98695583759, "potential_energy": -152.32996202025, "virial_theorem": 1.99533617599, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, 0.833024], "dipole_norm": 0.833, "quadrupole_tensor": [[-3.238769, 0.0, 0.0], [0.0, -5.263827, 0.0], [0.0, 0.0, -5.338406]], "quadrupole_trace": -13.841001000000002, "quadrupole_anisotropy": 2.063359}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.60378908], "center_of_charge": [0.0, 0.0, -0.50790525], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.38395982917561094], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 47}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:33.489000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:33.513000"}, "cpu_time": 0.03, "wall_time": 0.03}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c2v", "n_reps": 4, "reps": ["a1", "a2", "b1", "b2"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-76.143950116062, -76.317782232563, -76.337643334108, -76.342495594669, -76.342720836877, -76.342728321392, -76.342728485437, -76.342728487809, -76.343006182667], "first_index": 1, "n_steps": 9, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -76.34300618267, "kinetic_energy": 75.98695583759, "potential_energy": -152.32996202025, "virial_theorem": 1.99533617599, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, 0.833024], "dipole_norm": 0.833, "quadrupole_tensor": [[-3.238769, 0.0, 0.0], [0.0, -5.263827, 0.0], [0.0, 0.0, -5.338406]], "quadrupole_trace": -13.841001000000002, "quadrupole_anisotropy": 2.063359}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.60378908], "center_of_charge": [0.0, 0.0, -0.50790525], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.38395982917561094], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 47}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:07.372000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:07.427000"}, "cpu_time": 0.06, "wall_time": 0.06}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c2v", "n_reps": 4, "reps": ["a1", "a2", "b1", "b2"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_egrad_statpt_h2o_ex_irrep_statpt.json b/turbomoleio/testfiles/integration/logs_json/ridft_egrad_statpt_h2o_ex_irrep_statpt.json index 586a68f..123f13e 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_egrad_statpt_h2o_ex_irrep_statpt.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_egrad_statpt_h2o_ex_irrep_statpt.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "RelaxOutput", "@version": "1.2.0", "info": null, "gradients": {"@module": "turbomoleio.output.data", "@class": "RelaxGradientsData", "@version": "1.2.0", "norm_cartesian": 0.159262, "norm_internal": 0.169717, "max_internal": null}, "convergence": {"@module": "turbomoleio.output.data", "@class": "RelaxConvergenceData", "@version": "1.2.0", "energy_change": {"value": 75.9867015, "thr": 1e-06, "conv": false}, "rms_displ": {"value": 0.106066, "thr": 0.0005, "conv": false}, "max_displ": {"value": 0.1065153, "thr": 0.001, "conv": false}, "rms_grad": {"value": 0.1200079, "thr": 0.0005, "conv": false}, "max_grad": {"value": 0.1344397, "thr": 0.001, "conv": false}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:33.776000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:33.780000"}, "cpu_time": 0.01, "wall_time": 0.01}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "statpt"}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "RelaxOutput", "@version": "1.4.0", "info": null, "gradients": {"@module": "turbomoleio.output.data", "@class": "RelaxGradientsData", "@version": "1.4.0", "norm_cartesian": 0.159262, "norm_internal": 0.169717, "max_internal": null}, "convergence": {"@module": "turbomoleio.output.data", "@class": "RelaxConvergenceData", "@version": "1.4.0", "energy_change": {"value": 75.9867015, "thr": 1e-06, "conv": false}, "rms_displ": {"value": 0.106066, "thr": 0.0005, "conv": false}, "max_displ": {"value": 0.1065153, "thr": 0.001, "conv": false}, "rms_grad": {"value": 0.1200079, "thr": 0.0005, "conv": false}, "max_grad": {"value": 0.1344397, "thr": 0.001, "conv": false}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:07.837000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:07.844000"}, "cpu_time": 0.02, "wall_time": 0.02}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "statpt"}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_egrad_statpt_nh3_ex_irrep_egrad.json b/turbomoleio/testfiles/integration/logs_json/ridft_egrad_statpt_nh3_ex_irrep_egrad.json index 51694e0..baf1e24 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_egrad_statpt_nh3_ex_irrep_egrad.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_egrad_statpt_nh3_ex_irrep_egrad.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "EgradOutput", "@version": "1.2.0", "gradients": [[0.0, 0.0, -0.008601058], [0.03181591, -0.05510677, 0.002883083], [0.03181591, 0.05510677, 0.002883083], [-0.06363182, 0.0, 0.002883083]], "dielectric": [[-0.167618, 0.0, 0.0], [0.0, -0.167618, 0.0], [0.0, 0.0, -0.006266]], "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "escf": {"@module": "turbomoleio.output.data", "@class": "EscfData", "@version": "1.2.0", "calc_type": "RPA SINGLET-EXCITATION", "iterations": {"@module": "turbomoleio.output.data", "@class": "EscfIterationData", "@version": "1.2.0", "steps": [[["a1", 0, 0.08289456619092643]], [["a1", 0, 0.01184580541608763]], [["a1", 0, 0.001694691871710334]], [["a1", 0, 0.0001937320693047801]], [["a1", 0, 1.218609311349133e-05]], [["a1", 1, 9.020317880778034e-08]]], "converged": true}, "residuum_convergence_criterium": 1e-05, "n_occupied_orbitals": 5, "orbital_characterization": "scfconv=7", "max_davidson_iter": 35, "machine_precision": 2.22e-16, "max_core_mem": 500.0, "max_cao_basis_vectors": 126030, "max_treated_vectors": 2, "irrep_data": {"a1": {"tensor_space_dim": 20, "n_roots": 1}}, "gs_tot_en": -56.4945898951, "excitations": {"a1": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -56.24570319081229, "osc_stre": 0.0370123089008049, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 1.16, "spin": null}, "coeff": 99.8}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.4723], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.500592, "anisotropy": 0.381348, "moment": [[-0.29398, 0.0, 0.0], [0.0, -0.29398, 0.0], [0.0, 0.0, 0.087368]]}}]}]}}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.41644445], "center_of_charge": [-0.0, 0.0, 0.32736904], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706096924505], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.09624235365641504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.09624235365641504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.09624235365641504], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 52}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:34.146000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:34.214000"}, "cpu_time": 0.08, "wall_time": 0.08}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "egrad"}, "cosmo": null, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 3.3e-11, "thize": 1e-05, "thime": 5}, "ex_state": 1} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "EgradOutput", "@version": "1.4.0", "gradients": [[0.0, 0.0, -0.008601058], [0.03181591, -0.05510677, 0.002883083], [0.03181591, 0.05510677, 0.002883083], [-0.06363182, 0.0, 0.002883083]], "dielectric": [[-0.167618, 0.0, 0.0], [0.0, -0.167618, 0.0], [0.0, 0.0, -0.006266]], "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "escf": {"@module": "turbomoleio.output.data", "@class": "EscfData", "@version": "1.4.0", "calc_type": "RPA SINGLET-EXCITATION", "iterations": {"@module": "turbomoleio.output.data", "@class": "EscfIterationData", "@version": "1.4.0", "steps": [[["a1", 0, 0.08289456619089995]], [["a1", 0, 0.01184580541608937]], [["a1", 0, 0.001694691871710148]], [["a1", 0, 0.000193732069304759]], [["a1", 0, 1.218609311355674e-05]], [["a1", 1, 9.020317882432137e-08]]], "converged": true}, "residuum_convergence_criterium": 1e-05, "n_occupied_orbitals": 5, "orbital_characterization": "scfconv=7", "max_davidson_iter": 35, "machine_precision": 2.22e-16, "max_core_mem": 500.0, "max_cao_basis_vectors": 126030, "max_treated_vectors": 2, "irrep_data": {"a1": {"tensor_space_dim": 20, "n_roots": 1}}, "gs_tot_en": -56.4945898951, "excitations": {"a1": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -56.24570319081229, "osc_stre": 0.03701230890083007, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 1.16, "spin": null}, "coeff": 99.8}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.4723], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.500592, "anisotropy": 0.381348, "moment": [[-0.29398, 0.0, 0.0], [0.0, -0.29398, 0.0], [0.0, 0.0, 0.087368]]}}]}]}}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.41644445], "center_of_charge": [-0.0, 0.0, 0.32736904], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706096924505], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.09624235365641504], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.09624235365641504], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.09624235365641504], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 52}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:08.487000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:08.571000"}, "cpu_time": 0.09, "wall_time": 0.09}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "egrad"}, "cosmo": null, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 3.3e-11, "thize": 1e-05, "thime": 5}, "ex_state": 1} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_egrad_statpt_nh3_ex_irrep_ridft.json b/turbomoleio/testfiles/integration/logs_json/ridft_egrad_statpt_nh3_ex_irrep_ridft.json index df0db75..6c0bee7 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_egrad_statpt_nh3_ex_irrep_ridft.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_egrad_statpt_nh3_ex_irrep_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-56.321769606463, -56.472937927901, -56.491861612712, -56.494563717768, -56.495186588088, -56.495202188377, -56.495202714091, -56.495202718534, -56.495202718614, -56.494589895099], "first_index": 1, "n_steps": 10, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.4945898951, "kinetic_energy": 56.11746434091, "potential_energy": -112.61205423601, "virial_theorem": 1.99332457223, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, -0.735541], "dipole_norm": 0.7355, "quadrupole_tensor": [[-4.597092, -0.0, 0.0], [-0.0, -4.597092, -0.0], [0.0, -0.0, -6.947935]], "quadrupole_trace": -16.142118, "quadrupole_anisotropy": 2.350843}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.41644445], "center_of_charge": [-0.0, 0.0, 0.32736904], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706096924505], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.09624235365641504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.09624235365641504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.09624235365641504], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 52}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:33.946000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:33.972000"}, "cpu_time": 0.03, "wall_time": 0.03}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-56.321769606463, -56.472937927901, -56.491861612712, -56.494563717768, -56.495186588088, -56.495202188377, -56.495202714091, -56.495202718534, -56.495202718614, -56.4945898951], "first_index": 1, "n_steps": 10, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.4945898951, "kinetic_energy": 56.11746434091, "potential_energy": -112.61205423601, "virial_theorem": 1.99332457223, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, -0.735541], "dipole_norm": 0.7355, "quadrupole_tensor": [[-4.597092, -0.0, 0.0], [-0.0, -4.597092, -0.0], [0.0, -0.0, -6.947935]], "quadrupole_trace": -16.142118, "quadrupole_anisotropy": 2.350843}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.41644445], "center_of_charge": [-0.0, 0.0, 0.32736904], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706096924505], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.09624235365641504], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.09624235365641504], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.09624235365641504], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 52}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:08.212000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:08.256000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_egrad_statpt_nh3_ex_irrep_statpt.json b/turbomoleio/testfiles/integration/logs_json/ridft_egrad_statpt_nh3_ex_irrep_statpt.json index 4cf8343..6c2e65c 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_egrad_statpt_nh3_ex_irrep_statpt.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_egrad_statpt_nh3_ex_irrep_statpt.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "RelaxOutput", "@version": "1.2.0", "info": null, "gradients": {"@module": "turbomoleio.output.data", "@class": "RelaxGradientsData", "@version": "1.2.0", "norm_cartesian": 0.110661, "norm_internal": 0.122226, "max_internal": null}, "convergence": {"@module": "turbomoleio.output.data", "@class": "RelaxConvergenceData", "@version": "1.2.0", "energy_change": {"value": 56.2457032, "thr": 1e-06, "conv": false}, "rms_displ": {"value": 0.106066, "thr": 0.0005, "conv": false}, "max_displ": {"value": 0.1171527, "thr": 0.001, "conv": false}, "rms_grad": {"value": 0.0864271, "thr": 0.0005, "conv": false}, "max_grad": {"value": 0.1037256, "thr": 0.001, "conv": false}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:34.302000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:34.306000"}, "cpu_time": 0.01, "wall_time": 0.01}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "statpt"}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "RelaxOutput", "@version": "1.4.0", "info": null, "gradients": {"@module": "turbomoleio.output.data", "@class": "RelaxGradientsData", "@version": "1.4.0", "norm_cartesian": 0.110661, "norm_internal": 0.122226, "max_internal": null}, "convergence": {"@module": "turbomoleio.output.data", "@class": "RelaxConvergenceData", "@version": "1.4.0", "energy_change": {"value": 56.2457032, "thr": 1e-06, "conv": false}, "rms_displ": {"value": 0.106066, "thr": 0.0005, "conv": false}, "max_displ": {"value": 0.1171527, "thr": 0.001, "conv": false}, "rms_grad": {"value": 0.0864271, "thr": 0.0005, "conv": false}, "max_grad": {"value": 0.1037256, "thr": 0.001, "conv": false}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:08.799000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:08.805000"}, "cpu_time": 0.02, "wall_time": 0.02}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "statpt"}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_escf_h2o_std_escf.json b/turbomoleio/testfiles/integration/logs_json/ridft_escf_h2o_std_escf.json index 0877e49..7a3c357 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_escf_h2o_std_escf.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_escf_h2o_std_escf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "EscfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "escf": {"@module": "turbomoleio.output.data", "@class": "EscfData", "@version": "1.2.0", "calc_type": "RPA SINGLET-EXCITATION", "iterations": {"@module": "turbomoleio.output.data", "@class": "EscfIterationData", "@version": "1.2.0", "steps": [[["a1", 0, 0.6840884265730839], ["a2", 9, 2.057153850738309e-14], ["b1", 12, 1.93390249185565e-13], ["b2", 12, 3.476335722927305e-13]], [["a1", 12, 1.493035250311575e-13], ["a2", 9, 2.057153850738309e-14], ["b1", 12, 1.93390249185565e-13], ["b2", 12, 3.476335722927305e-13]]], "converged": true}, "residuum_convergence_criterium": 1e-05, "n_occupied_orbitals": 5, "orbital_characterization": "scfconv=7", "max_davidson_iter": 35, "machine_precision": 2.22e-16, "max_core_mem": 500.0, "max_cao_basis_vectors": 151353, "max_treated_vectors": 61, "irrep_data": {"a1": {"tensor_space_dim": 24, "n_roots": 12}, "a2": {"tensor_space_dim": 9, "n_roots": 9}, "b1": {"tensor_space_dim": 19, "n_roots": 12}, "b2": {"tensor_space_dim": 13, "n_roots": 12}}, "gs_tot_en": -76.34300618267, "excitations": {"a1": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.98670156147702, "osc_stre": 0.0784616186272789, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 0.92, "spin": null}, "coeff": 99.2}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.57473], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.436044, "anisotropy": 0.673062, "moment": [[0.558348, 0.0, 0.0], [0.0, 0.090761, 0.0], [0.0, 0.0, -0.213064]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.70793948457322, "osc_stre": 0.1187833546034645, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 2, "irrep": "b1", "energy": 3.09, "spin": null}, "coeff": 96.1}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.52968], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 2.002131, "anisotropy": 1.733234, "moment": [[1.819428, 0.0, 0.0], [0.0, 0.168496, 0.0], [0.0, 0.0, 0.014208]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.39481762344828, "osc_stre": 0.005699705352276267, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 17.22, "spin": null}, "coeff": 75.3}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 0.92, "spin": null}, "coeff": 22.3}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.094956], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.616779, "anisotropy": 0.335421, "moment": [[-0.044396, 0.0, 0.0], [0.0, -0.151975, 0.0], [0.0, 0.0, -0.420408]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.36115073245887, "osc_stre": 0.01651971078676798, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 0.92, "spin": null}, "coeff": 71.5}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 17.22, "spin": null}, "coeff": 19.2}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.158863], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.93903, "anisotropy": 1.021866, "moment": [[-0.982941, 0.0, 0.0], [0.0, 0.12903, 0.0], [0.0, 0.0, -0.08512]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.2462528063871, "osc_stre": 0.3212373862674363, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 14.8, "spin": null}, "coeff": 85.9}, {"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.42, "spin": null}, "coeff": 10.9}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.662833], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.851048, "anisotropy": 0.635746, "moment": [[-0.198949, 0.0, 0.0], [0.0, -0.886378, 0.0], [0.0, 0.0, -0.765721]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.19598381301667, "osc_stre": 0.1194726195195871, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.42, "spin": null}, "coeff": 49.3}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 23.83, "spin": null}, "coeff": 41.1}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.39527], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.061425, "anisotropy": 1.617403, "moment": [[0.220693, 0.0, 0.0], [0.0, 0.769092, 0.0], [0.0, 0.0, -1.051212]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.99030272865068, "osc_stre": 0.004473855661958388, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 23.83, "spin": null}, "coeff": 42.0}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 29.5}, {"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.42, "spin": null}, "coeff": 18.6}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.070434], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 2.1262440000000002, "anisotropy": 1.003199, "moment": [[0.07758, 0.0, 0.0], [0.0, 0.832789, 0.0], [0.0, 0.0, 1.215876]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.91728507306053, "osc_stre": 0.03355455082467116, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 30.18, "spin": null}, "coeff": 97.9}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.18789], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.9378330000000001, "anisotropy": 0.311937, "moment": [[-0.505442, 0.0, 0.0], [0.0, -0.148763, 0.0], [0.0, 0.0, -0.283627]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.78809865024496, "osc_stre": 0.08114515164132992, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 17.22, "spin": null}, "coeff": 64.2}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 30.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.279785], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.078488, "anisotropy": 0.713767, "moment": [[0.107509, 0.0, 0.0], [0.0, -0.672059, 0.0], [0.0, 0.0, -0.513938]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.60551602131072, "osc_stre": 0.01471739187333471, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 26.6}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 17.22, "spin": null}, "coeff": 26.1}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 23.83, "spin": null}, "coeff": 18.1}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 30.18, "spin": null}, "coeff": 12.4}, {"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.42, "spin": null}, "coeff": 6.7}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 23.83, "spin": null}, "coeff": 6.1}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.11272], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.708503, "anisotropy": 0.822993, "moment": [[-1.099936, 0.0, 0.0], [0.0, -0.182829, 0.0], [0.0, 0.0, -0.425739]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.5221392187843, "osc_stre": 0.1171694268582946, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 23.83, "spin": null}, "coeff": 80.1}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 30.18, "spin": null}, "coeff": 6.5}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 5.1}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.31068], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.6662810000000001, "anisotropy": 0.645306, "moment": [[-0.861942, 0.0, 0.0], [0.0, -0.140745, 0.0], [0.0, 0.0, -0.663595]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.15454312763856, "osc_stre": 0.03058436848820762, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 30.18, "spin": null}, "coeff": 79.6}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 6.2}, {"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.42, "spin": null}, "coeff": 4.5}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.144786], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 2.0997689999999998, "anisotropy": 0.441709, "moment": [[0.508099, 0.0, 0.0], [0.0, 0.989325, 0.0], [0.0, 0.0, 0.602346]]}}]}], "a2": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.99146201649091, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 2, "irrep": "b1", "energy": 3.09, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.00104], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.495251, "moment": [[0.0, -0.285933, 0.0], [-0.285933, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.5625762630447, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 14.8, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.001334], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.799432, "moment": [[0.0, -0.461552, 0.0], [-0.461552, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.09121677760024, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -4.2e-05], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.799662, "moment": [[0.0, 0.461685, 0.0], [0.461685, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.00417890634439, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.42, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.000628], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.978405, "moment": [[0.0, 0.564883, 0.0], [0.564883, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -73.53016970204266, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 67.9, "spin": null}, "coeff": 99.9}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.000528], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.248033, "moment": [[0.0, -0.143202, 0.0], [-0.143202, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -73.33678683615106, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 3, "irrep": "b2", "energy": 68.79, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000701], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.068575, "moment": [[0.0, -0.039592, 0.0], [-0.039592, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -73.10607661168501, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 5, "irrep": "b1", "energy": 81.78, "spin": null}, "coeff": 99.9}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 7e-05], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.314935, "moment": [[0.0, -0.181828, 0.0], [-0.181828, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -72.87716163713951, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 67.9, "spin": null}, "coeff": 99.8}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000626], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.83462, "moment": [[0.0, -0.481868, 0.0], [-0.481868, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.09739176318721, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "a1", "energy": -510.23, "spin": null}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 67.9, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 2e-06], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.026783, "moment": [[0.0, 0.015463, 0.0], [0.015463, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}], "b1": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.9055089787093, "osc_stre": 0.06516903277284955, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 2, "irrep": "b1", "energy": 3.09, "spin": null}, "coeff": 99.0}], "moments_columns": [{"electric_dipole": [0.472692, 0.0, 0.0], "magnetic_dipole": [0.0, -0.001483, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.647098, "moment": [[0.0, 0.0, 0.373602], [0.0, 0.0, 0.0], [0.373602, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.81535240689195, "osc_stre": 0.2579257664563326, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 0.92, "spin": null}, "coeff": 99.1}], "moments_columns": [{"electric_dipole": [-0.856285, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000493, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.590193, "moment": [[0.0, 0.0, -0.340748], [0.0, 0.0, 0.0], [-0.340748, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.44251390750466, "osc_stre": 0.1966296596765857, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 14.8, "spin": null}, "coeff": 94.4}], "moments_columns": [{"electric_dipole": [0.572308, 0.0, 0.0], "magnetic_dipole": [0.0, -0.003145, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.802794, "moment": [[0.0, 0.0, -0.463493], [0.0, 0.0, 0.0], [-0.463493, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.29509301136329, "osc_stre": 0.0203516902418501, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 2, "irrep": "b1", "energy": 3.09, "spin": null}, "coeff": 98.1}], "moments_columns": [{"electric_dipole": [0.17068, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000483, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.84106, "moment": [[0.0, 0.0, 0.485586], [0.0, 0.0, 0.0], [0.485586, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.15075968922771, "osc_stre": 0.4311971844597202, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 17.22, "spin": null}, "coeff": 93.6}], "moments_columns": [{"electric_dipole": [-0.736547, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000846, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.272808, "moment": [[0.0, 0.0, -0.157506], [0.0, 0.0, 0.0], [-0.157506, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.01536813409447, "osc_stre": 0.09913602423997293, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 99.6}], "moments_columns": [{"electric_dipole": [0.334674, 0.0, 0.0], "magnetic_dipole": [0.0, -0.001767, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.773426, "moment": [[0.0, 0.0, -0.446538], [0.0, 0.0, 0.0], [-0.446538, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.98580822686532, "osc_stre": 0.0885276163108375, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 23.83, "spin": null}, "coeff": 98.4}], "moments_columns": [{"electric_dipole": [0.312798, 0.0, 0.0], "magnetic_dipole": [0.0, -6.5e-05, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.001899, "moment": [[0.0, 0.0, -0.578447], [0.0, 0.0, 0.0], [-0.578447, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.84181055300982, "osc_stre": 0.07585244376601273, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 14.8, "spin": null}, "coeff": 96.9}], "moments_columns": [{"electric_dipole": [0.275304, 0.0, 0.0], "magnetic_dipole": [0.0, -0.001344, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.12171, "moment": [[0.0, 0.0, 0.647619], [0.0, 0.0, 0.0], [0.647619, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.74386670552843, "osc_stre": 0.0286057090390282, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 30.18, "spin": null}, "coeff": 99.4}], "moments_columns": [{"electric_dipole": [-0.163806, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000441, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.461143, "moment": [[0.0, 0.0, -0.266241], [0.0, 0.0, 0.0], [-0.266241, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.39088336867697, "osc_stre": 0.1600989275686443, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 99.5}], "moments_columns": [{"electric_dipole": [-0.350741, 0.0, 0.0], "magnetic_dipole": [0.0, 0.001406, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.754843, "moment": [[0.0, 0.0, 0.435809], [0.0, 0.0, 0.0], [0.435809, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -73.52938861574013, "osc_stre": 0.3681462767396065, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 67.9, "spin": null}, "coeff": 86.3}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 8, "irrep": "a1", "energy": 67.45, "spin": null}, "coeff": 11.4}], "moments_columns": [{"electric_dipole": [0.44302, 0.0, 0.0], "magnetic_dipole": [0.0, -0.002447, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.349371, "moment": [[0.0, 0.0, -0.201709], [0.0, 0.0, 0.0], [-0.201709, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -73.33063417505949, "osc_stre": 0.4763501918135835, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 8, "irrep": "a1", "energy": 67.45, "spin": null}, "coeff": 84.7}, {"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 67.9, "spin": null}, "coeff": 8.6}], "moments_columns": [{"electric_dipole": [-0.487029, 0.0, 0.0], "magnetic_dipole": [0.0, 0.001071, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.463183, "moment": [[0.0, 0.0, 0.267419], [0.0, 0.0, 0.0], [0.267419, 0.0, 0.0]]}}]}], "b2": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -76.06670488360002, "osc_stre": 0.01856806916103067, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 0.92, "spin": null}, "coeff": 99.9}], "moments_columns": [{"electric_dipole": [0.0, 0.317495, 0.0], "magnetic_dipole": [-0.000264, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.187046, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.107991], [0.0, -0.107991, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.44739310360767, "osc_stre": 0.1259391551030408, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 17.22, "spin": null}, "coeff": 99.5}], "moments_columns": [{"electric_dipole": [0.0, -0.459268, 0.0], "magnetic_dipole": [-0.001662, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.340573, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.19663], [0.0, 0.19663, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.22638286216622, "osc_stre": 0.008206949482359885, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 23.83, "spin": null}, "coeff": 98.9}], "moments_columns": [{"electric_dipole": [0.0, -0.104999, 0.0], "magnetic_dipole": [5.3e-05, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.049689, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.606038], [0.0, 0.606038, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -75.16717320625152, "osc_stre": 0.002192012457288087, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.42, "spin": null}, "coeff": 99.0}], "moments_columns": [{"electric_dipole": [0.0, 0.05288, 0.0], "magnetic_dipole": [0.000804, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.150853, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.664445], [0.0, -0.664445, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.96960816274253, "osc_stre": 0.4665766797081548, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 30.18, "spin": null}, "coeff": 99.6}], "moments_columns": [{"electric_dipole": [0.0, 0.713853, 0.0], "magnetic_dipole": [0.002139, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.535311, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.309062], [0.0, -0.309062, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -74.54552688129941, "osc_stre": 0.1809402832305503, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.42, "spin": null}, "coeff": 99.6}], "moments_columns": [{"electric_dipole": [0.0, 0.388581, 0.0], "magnetic_dipole": [0.001683, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.269738, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.155733], [0.0, -0.155733, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -73.6217451749876, "osc_stre": 0.03030987404007953, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 8, "irrep": "a1", "energy": 67.45, "spin": null}, "coeff": 97.1}], "moments_columns": [{"electric_dipole": [0.0, 0.129257, 0.0], "magnetic_dipole": [0.000641, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.071935, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.041532], [0.0, -0.041532, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -73.45469902644862, "osc_stre": 0.1084706228325394, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 3, "irrep": "b2", "energy": 68.79, "spin": null}, "coeff": 79.3}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 67.9, "spin": null}, "coeff": 15.7}], "moments_columns": [{"electric_dipole": [0.0, -0.237345, 0.0], "magnetic_dipole": [-0.001057, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.530891, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.30651], [0.0, 0.30651, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -73.32358536662171, "osc_stre": 0.2192754658381711, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 67.9, "spin": null}, "coeff": 62.2}, {"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 9, "irrep": "a1", "energy": 77.83, "spin": null}, "coeff": 32.8}], "moments_columns": [{"electric_dipole": [0.0, -0.330049, 0.0], "magnetic_dipole": [-0.000735, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.283063, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.163427], [0.0, 0.163427, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -73.00064971179889, "osc_stre": 1.378249878485096, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 9, "irrep": "a1", "energy": 77.83, "spin": null}, "coeff": 59.9}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 67.9, "spin": null}, "coeff": 19.9}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 3, "irrep": "b2", "energy": 68.79, "spin": null}, "coeff": 13.3}], "moments_columns": [{"electric_dipole": [0.0, 0.786472, 0.0], "magnetic_dipole": [0.004181, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.37507, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.793897], [0.0, -0.793897, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -72.83333953602369, "osc_stre": 0.2587869057114867, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 3, "irrep": "b2", "energy": 68.79, "spin": null}, "coeff": 94.8}], "moments_columns": [{"electric_dipole": [0.0, 0.332571, 0.0], "magnetic_dipole": [0.001469, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.309612, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.178755], [0.0, 0.178755, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -56.7104157062296, "osc_stre": 0.1225036363871212, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "a1", "energy": -510.23, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.42, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.096746, 0.0], "magnetic_dipole": [0.004894, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.122104, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.070497], [0.0, -0.070497, 0.0]]}}]}]}}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.60378908], "center_of_charge": [0.0, 0.0, -0.50790525], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.38395982917561094], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 47}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:50.923000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:50.991000"}, "cpu_time": 0.08, "wall_time": 0.08}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "escf"}, "cosmo": null, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 3.3e-11, "thize": 1e-05, "thime": 5}, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c2v", "n_reps": 4, "reps": ["a1", "a2", "b1", "b2"]}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "EscfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "escf": {"@module": "turbomoleio.output.data", "@class": "EscfData", "@version": "1.4.0", "calc_type": "RPA SINGLET-EXCITATION", "iterations": {"@module": "turbomoleio.output.data", "@class": "EscfIterationData", "@version": "1.4.0", "steps": [[["a1", 0, 0.684088426572703], ["a2", 9, 5.684398319081271e-14], ["b1", 12, 1.309197193037171e-13], ["b2", 12, 1.283713075657102e-13]], [["a1", 12, 1.049750897734188e-13], ["a2", 9, 5.684398319081271e-14], ["b1", 12, 1.309197193037171e-13], ["b2", 12, 1.283713075657102e-13]]], "converged": true}, "residuum_convergence_criterium": 1e-05, "n_occupied_orbitals": 5, "orbital_characterization": "scfconv=7", "max_davidson_iter": 35, "machine_precision": 2.22e-16, "max_core_mem": 500.0, "max_cao_basis_vectors": 151353, "max_treated_vectors": 61, "irrep_data": {"a1": {"tensor_space_dim": 24, "n_roots": 12}, "a2": {"tensor_space_dim": 9, "n_roots": 9}, "b1": {"tensor_space_dim": 19, "n_roots": 12}, "b2": {"tensor_space_dim": 13, "n_roots": 12}}, "gs_tot_en": -76.34300618267, "excitations": {"a1": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.986701561477, "osc_stre": 0.0784616186272842, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 0.92, "spin": null}, "coeff": 99.2}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.57473], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.436044, "anisotropy": 0.673062, "moment": [[0.558348, 0.0, 0.0], [0.0, 0.090761, 0.0], [0.0, 0.0, -0.213064]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.7079394845732, "osc_stre": 0.1187833546034772, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 2, "irrep": "b1", "energy": 3.09, "spin": null}, "coeff": 96.1}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.52968], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 2.002131, "anisotropy": 1.733234, "moment": [[1.819428, 0.0, 0.0], [0.0, 0.168496, 0.0], [0.0, 0.0, 0.014208]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.39481762344832, "osc_stre": 0.005699705352246263, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 17.22, "spin": null}, "coeff": 75.3}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 0.92, "spin": null}, "coeff": 22.3}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.094956], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.616779, "anisotropy": 0.335421, "moment": [[-0.044396, 0.0, 0.0], [0.0, -0.151975, 0.0], [0.0, 0.0, -0.420408]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.36115073245887, "osc_stre": 0.01651971078680952, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 0.92, "spin": null}, "coeff": 71.5}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 17.22, "spin": null}, "coeff": 19.2}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.158863], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.93903, "anisotropy": 1.021866, "moment": [[-0.982941, 0.0, 0.0], [0.0, 0.12903, 0.0], [0.0, 0.0, -0.08512]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.24625280638703, "osc_stre": 0.321237386267327, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 14.8, "spin": null}, "coeff": 85.9}, {"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.42, "spin": null}, "coeff": 10.9}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.662833], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.851048, "anisotropy": 0.635746, "moment": [[-0.198949, 0.0, 0.0], [0.0, -0.886378, 0.0], [0.0, 0.0, -0.765721]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.19598381301667, "osc_stre": 0.1194726195197171, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.42, "spin": null}, "coeff": 49.3}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 23.83, "spin": null}, "coeff": 41.1}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.39527], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.061425, "anisotropy": 1.617403, "moment": [[0.220693, 0.0, 0.0], [0.0, 0.769092, 0.0], [0.0, 0.0, -1.051212]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.99030272865072, "osc_stre": 0.004473855661955777, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 23.83, "spin": null}, "coeff": 42.0}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 29.5}, {"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.42, "spin": null}, "coeff": 18.6}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.070434], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 2.1262440000000002, "anisotropy": 1.003199, "moment": [[0.07758, 0.0, 0.0], [0.0, 0.832789, 0.0], [0.0, 0.0, 1.215876]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.91728507306033, "osc_stre": 0.03355455082461802, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 30.18, "spin": null}, "coeff": 97.9}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.18789], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.9378330000000001, "anisotropy": 0.311937, "moment": [[-0.505442, 0.0, 0.0], [0.0, -0.148763, 0.0], [0.0, 0.0, -0.283627]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.78809865024503, "osc_stre": 0.08114515164134364, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 17.22, "spin": null}, "coeff": 64.2}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 30.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.279785], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.078488, "anisotropy": 0.713767, "moment": [[0.107509, 0.0, 0.0], [0.0, -0.672059, 0.0], [0.0, 0.0, -0.513938]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.60551602131076, "osc_stre": 0.01471739187334282, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 26.6}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 17.22, "spin": null}, "coeff": 26.1}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 23.83, "spin": null}, "coeff": 18.1}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 30.18, "spin": null}, "coeff": 12.4}, {"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.42, "spin": null}, "coeff": 6.7}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 23.83, "spin": null}, "coeff": 6.1}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.11272], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.708503, "anisotropy": 0.822993, "moment": [[-1.099936, 0.0, 0.0], [0.0, -0.182829, 0.0], [0.0, 0.0, -0.425739]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.5221392187843, "osc_stre": 0.1171694268583266, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 23.83, "spin": null}, "coeff": 80.1}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 30.18, "spin": null}, "coeff": 6.5}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 5.1}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.31068], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.6662810000000001, "anisotropy": 0.645306, "moment": [[-0.861942, 0.0, 0.0], [0.0, -0.140745, 0.0], [0.0, 0.0, -0.663595]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.15454312763835, "osc_stre": 0.03058436848824623, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 30.18, "spin": null}, "coeff": 79.6}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 6.2}, {"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.42, "spin": null}, "coeff": 4.5}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.144786], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 2.0997689999999998, "anisotropy": 0.441709, "moment": [[0.508099, 0.0, 0.0], [0.0, 0.989325, 0.0], [0.0, 0.0, 0.602346]]}}]}], "a2": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.9914620164909, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 2, "irrep": "b1", "energy": 3.09, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.00104], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.495251, "moment": [[0.0, -0.285933, 0.0], [-0.285933, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.56257626304459, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 14.8, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.001334], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.799432, "moment": [[0.0, -0.461552, 0.0], [-0.461552, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.09121677760032, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -4.2e-05], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.799662, "moment": [[0.0, 0.461685, 0.0], [0.461685, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.00417890634439, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.42, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.000628], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.978405, "moment": [[0.0, 0.564883, 0.0], [0.564883, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -73.53016970204266, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 67.9, "spin": null}, "coeff": 99.9}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.000528], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.248033, "moment": [[0.0, -0.143202, 0.0], [-0.143202, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -73.33678683615106, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 3, "irrep": "b2", "energy": 68.79, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000701], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.068575, "moment": [[0.0, -0.039592, 0.0], [-0.039592, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -73.10607661168501, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 5, "irrep": "b1", "energy": 81.78, "spin": null}, "coeff": 99.9}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 7e-05], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.314935, "moment": [[0.0, -0.181828, 0.0], [-0.181828, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -72.8771616371395, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 67.9, "spin": null}, "coeff": 99.8}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000626], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.83462, "moment": [[0.0, -0.481868, 0.0], [-0.481868, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.09739176318721, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "a1", "energy": -510.23, "spin": null}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 67.9, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 2e-06], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.026783, "moment": [[0.0, 0.015463, 0.0], [0.015463, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}], "b1": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.90550897870929, "osc_stre": 0.06516903277286963, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 2, "irrep": "b1", "energy": 3.09, "spin": null}, "coeff": 99.0}], "moments_columns": [{"electric_dipole": [0.472692, 0.0, 0.0], "magnetic_dipole": [0.0, -0.001483, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.647098, "moment": [[0.0, 0.0, 0.373602], [0.0, 0.0, 0.0], [0.373602, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.81535240689193, "osc_stre": 0.2579257664563212, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 0.92, "spin": null}, "coeff": 99.1}], "moments_columns": [{"electric_dipole": [-0.856285, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000493, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.590193, "moment": [[0.0, 0.0, -0.340748], [0.0, 0.0, 0.0], [-0.340748, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.44251390750458, "osc_stre": 0.1966296596765371, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 14.8, "spin": null}, "coeff": 94.4}], "moments_columns": [{"electric_dipole": [0.572308, 0.0, 0.0], "magnetic_dipole": [0.0, -0.003145, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.802794, "moment": [[0.0, 0.0, -0.463493], [0.0, 0.0, 0.0], [-0.463493, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.29509301136326, "osc_stre": 0.02035169024184565, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 2, "irrep": "b1", "energy": 3.09, "spin": null}, "coeff": 98.1}], "moments_columns": [{"electric_dipole": [0.17068, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000483, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.84106, "moment": [[0.0, 0.0, 0.485586], [0.0, 0.0, 0.0], [0.485586, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.15075968922775, "osc_stre": 0.4311971844598022, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 17.22, "spin": null}, "coeff": 93.6}], "moments_columns": [{"electric_dipole": [-0.736547, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000846, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.272808, "moment": [[0.0, 0.0, -0.157506], [0.0, 0.0, 0.0], [-0.157506, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.01536813409457, "osc_stre": 0.09913602424000394, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 99.6}], "moments_columns": [{"electric_dipole": [0.334674, 0.0, 0.0], "magnetic_dipole": [0.0, -0.001767, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.773426, "moment": [[0.0, 0.0, -0.446538], [0.0, 0.0, 0.0], [-0.446538, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.98580822686533, "osc_stre": 0.08852761631080179, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 23.83, "spin": null}, "coeff": 98.4}], "moments_columns": [{"electric_dipole": [0.312798, 0.0, 0.0], "magnetic_dipole": [0.0, -6.5e-05, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.001899, "moment": [[0.0, 0.0, -0.578447], [0.0, 0.0, 0.0], [-0.578447, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.84181055300972, "osc_stre": 0.07585244376596209, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 3, "irrep": "b1", "energy": 14.8, "spin": null}, "coeff": 96.9}], "moments_columns": [{"electric_dipole": [0.275304, 0.0, 0.0], "magnetic_dipole": [0.0, -0.001344, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.12171, "moment": [[0.0, 0.0, 0.647619], [0.0, 0.0, 0.0], [0.647619, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.74386670552823, "osc_stre": 0.02860570903904798, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 30.18, "spin": null}, "coeff": 99.4}], "moments_columns": [{"electric_dipole": [-0.163806, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000441, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.461143, "moment": [[0.0, 0.0, -0.266241], [0.0, 0.0, 0.0], [-0.266241, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.39088336867705, "osc_stre": 0.16009892756863, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 4, "irrep": "b1", "energy": 27.75, "spin": null}, "coeff": 99.5}], "moments_columns": [{"electric_dipole": [-0.350741, 0.0, 0.0], "magnetic_dipole": [0.0, 0.001406, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.754843, "moment": [[0.0, 0.0, 0.435809], [0.0, 0.0, 0.0], [0.435809, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -73.52938861574012, "osc_stre": 0.3681462767396024, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 67.9, "spin": null}, "coeff": 86.3}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 8, "irrep": "a1", "energy": 67.45, "spin": null}, "coeff": 11.4}], "moments_columns": [{"electric_dipole": [0.44302, 0.0, 0.0], "magnetic_dipole": [0.0, -0.002447, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.349371, "moment": [[0.0, 0.0, -0.201709], [0.0, 0.0, 0.0], [-0.201709, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -73.33063417505949, "osc_stre": 0.476350191813616, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 8, "irrep": "a1", "energy": 67.45, "spin": null}, "coeff": 84.7}, {"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 67.9, "spin": null}, "coeff": 8.6}], "moments_columns": [{"electric_dipole": [-0.487029, 0.0, 0.0], "magnetic_dipole": [0.0, 0.001071, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.463183, "moment": [[0.0, 0.0, 0.267419], [0.0, 0.0, 0.0], [0.267419, 0.0, 0.0]]}}]}], "b2": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -76.06670488360001, "osc_stre": 0.01856806916102977, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 0.92, "spin": null}, "coeff": 99.9}], "moments_columns": [{"electric_dipole": [0.0, 0.317495, 0.0], "magnetic_dipole": [-0.000264, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.187046, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.107991], [0.0, -0.107991, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.44739310360772, "osc_stre": 0.1259391551030397, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 17.22, "spin": null}, "coeff": 99.5}], "moments_columns": [{"electric_dipole": [0.0, -0.459268, 0.0], "magnetic_dipole": [-0.001662, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.340573, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.19663], [0.0, 0.19663, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.22638286216622, "osc_stre": 0.00820694948235633, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 23.83, "spin": null}, "coeff": 98.9}], "moments_columns": [{"electric_dipole": [0.0, -0.104999, 0.0], "magnetic_dipole": [5.3e-05, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.049689, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.606038], [0.0, 0.606038, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -75.16717320625152, "osc_stre": 0.00219201245728747, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.42, "spin": null}, "coeff": 99.0}], "moments_columns": [{"electric_dipole": [0.0, 0.05288, 0.0], "magnetic_dipole": [0.000804, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.150853, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.664445], [0.0, -0.664445, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.96960816274232, "osc_stre": 0.4665766797081436, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 30.18, "spin": null}, "coeff": 99.6}], "moments_columns": [{"electric_dipole": [0.0, 0.713853, 0.0], "magnetic_dipole": [0.002139, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.535311, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.309062], [0.0, -0.309062, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -74.5455268812994, "osc_stre": 0.1809402832305746, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.42, "spin": null}, "coeff": 99.6}], "moments_columns": [{"electric_dipole": [0.0, 0.388581, 0.0], "magnetic_dipole": [0.001683, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.269738, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.155733], [0.0, -0.155733, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -73.62174517498758, "osc_stre": 0.03030987404007855, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 8, "irrep": "a1", "energy": 67.45, "spin": null}, "coeff": 97.1}], "moments_columns": [{"electric_dipole": [0.0, 0.129257, 0.0], "magnetic_dipole": [0.000641, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.071935, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.041532], [0.0, -0.041532, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -73.45469902644862, "osc_stre": 0.1084706228325392, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 3, "irrep": "b2", "energy": 68.79, "spin": null}, "coeff": 79.3}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 67.9, "spin": null}, "coeff": 15.7}], "moments_columns": [{"electric_dipole": [0.0, -0.237345, 0.0], "magnetic_dipole": [-0.001057, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.530891, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.30651], [0.0, 0.30651, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -73.32358536662171, "osc_stre": 0.2192754658381861, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 67.9, "spin": null}, "coeff": 62.2}, {"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 9, "irrep": "a1", "energy": 77.83, "spin": null}, "coeff": 32.8}], "moments_columns": [{"electric_dipole": [0.0, -0.330049, 0.0], "magnetic_dipole": [-0.000735, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.283063, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.163427], [0.0, 0.163427, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -73.00064971179889, "osc_stre": 1.378249878485067, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "b2", "energy": -6.4, "spin": null}, "virt_orb": {"index": 9, "irrep": "a1", "energy": 77.83, "spin": null}, "coeff": 59.9}, {"occ_orb": {"index": 1, "irrep": "b1", "energy": -13.01, "spin": null}, "virt_orb": {"index": 1, "irrep": "a2", "energy": 67.9, "spin": null}, "coeff": 19.9}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -8.44, "spin": null}, "virt_orb": {"index": 3, "irrep": "b2", "energy": 68.79, "spin": null}, "coeff": 13.3}], "moments_columns": [{"electric_dipole": [0.0, 0.786472, 0.0], "magnetic_dipole": [0.004181, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.37507, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.793897], [0.0, -0.793897, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -72.83333953602367, "osc_stre": 0.2587869057114592, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -24.72, "spin": null}, "virt_orb": {"index": 3, "irrep": "b2", "energy": 68.79, "spin": null}, "coeff": 94.8}], "moments_columns": [{"electric_dipole": [0.0, 0.332571, 0.0], "magnetic_dipole": [0.001469, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.309612, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.178755], [0.0, 0.178755, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -56.7104157062296, "osc_stre": 0.1225036363871204, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "a1", "energy": -510.23, "spin": null}, "virt_orb": {"index": 2, "irrep": "b2", "energy": 23.42, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.096746, 0.0], "magnetic_dipole": [0.004894, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.122104, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, -0.070497], [0.0, -0.070497, 0.0]]}}]}]}}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.60378908], "center_of_charge": [0.0, 0.0, -0.50790525], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.38395982917561094], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 47}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:47.513000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:47.615000"}, "cpu_time": 0.11, "wall_time": 0.11}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "escf"}, "cosmo": null, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 3.3e-11, "thize": 1e-05, "thime": 5}, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c2v", "n_reps": 4, "reps": ["a1", "a2", "b1", "b2"]}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_escf_h2o_std_ridft.json b/turbomoleio/testfiles/integration/logs_json/ridft_escf_h2o_std_ridft.json index 4cb0fec..4c08659 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_escf_h2o_std_ridft.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_escf_h2o_std_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-76.143950116062, -76.317782232563, -76.337643334108, -76.342495594669, -76.342720836877, -76.342728321392, -76.342728485437, -76.342728487809, -76.343006182667], "first_index": 1, "n_steps": 9, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -76.34300618267, "kinetic_energy": 75.98695583759, "potential_energy": -152.32996202025, "virial_theorem": 1.99533617599, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, 0.833024], "dipole_norm": 0.833, "quadrupole_tensor": [[-3.238769, 0.0, 0.0], [0.0, -5.263827, 0.0], [0.0, 0.0, -5.338406]], "quadrupole_trace": -13.841001000000002, "quadrupole_anisotropy": 2.063359}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.60378908], "center_of_charge": [0.0, 0.0, -0.50790525], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.38395982917561094], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 47}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:50.684000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:50.709000"}, "cpu_time": 0.03, "wall_time": 0.03}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c2v", "n_reps": 4, "reps": ["a1", "a2", "b1", "b2"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-76.143950116062, -76.317782232563, -76.337643334108, -76.342495594669, -76.342720836877, -76.342728321392, -76.342728485437, -76.342728487809, -76.343006182667], "first_index": 1, "n_steps": 9, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -76.34300618267, "kinetic_energy": 75.98695583759, "potential_energy": -152.32996202025, "virial_theorem": 1.99533617599, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, 0.833024], "dipole_norm": 0.833, "quadrupole_tensor": [[-3.238769, 0.0, 0.0], [0.0, -5.263827, 0.0], [0.0, 0.0, -5.338406]], "quadrupole_trace": -13.841001000000002, "quadrupole_anisotropy": 2.063359}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.60378908], "center_of_charge": [0.0, 0.0, -0.50790525], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.38395982917561094], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 47}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:47.275000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:47.317000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c2v", "n_reps": 4, "reps": ["a1", "a2", "b1", "b2"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_escf_nh3_std_escf.json b/turbomoleio/testfiles/integration/logs_json/ridft_escf_nh3_std_escf.json index 0386ccd..261baec 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_escf_nh3_std_escf.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_escf_nh3_std_escf.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "EscfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "escf": {"@module": "turbomoleio.output.data", "@class": "EscfData", "@version": "1.2.0", "calc_type": "RPA SINGLET-EXCITATION", "iterations": {"@module": "turbomoleio.output.data", "@class": "EscfIterationData", "@version": "1.2.0", "steps": [[["a1", 12, 6.717130022325796e-14], ["a2", 5, 6.804721637858921e-15], ["e", 0, 0.1822087126193249]], [["a1", 12, 6.717130022325796e-14], ["a2", 5, 6.804721637858921e-15], ["e", 12, 6.471615433800624e-14]]], "converged": true}, "residuum_convergence_criterium": 1e-05, "n_occupied_orbitals": 5, "orbital_characterization": "scfconv=7", "max_davidson_iter": 35, "machine_precision": 2.22e-16, "max_core_mem": 500.0, "max_cao_basis_vectors": 126030, "max_treated_vectors": 65, "irrep_data": {"a1": {"tensor_space_dim": 20, "n_roots": 12}, "a2": {"tensor_space_dim": 5, "n_roots": 5}, "e": {"tensor_space_dim": 25, "n_roots": 12}}, "gs_tot_en": -56.4945898951, "excitations": {"a1": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -56.24570332113198, "osc_stre": 0.03701248061817655, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 1.16, "spin": null}, "coeff": 99.8}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.472301], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.500502, "anisotropy": 0.382281, "moment": [[-0.294261, 0.0, 0.0], [0.0, -0.294261, 0.0], [0.0, 0.0, 0.08802]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.89434378577771, "osc_stre": 0.1245051509224667, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 2, "irrep": "e", "energy": 3.42, "spin": null}, "coeff": 92.7}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.557795], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 3.670884, "anisotropy": 1.974466, "moment": [[1.881783, 0.0, 0.0], [0.0, 1.881783, 0.0], [0.0, 0.0, -0.092682]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.66195653644677, "osc_stre": 0.05508322959397932, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.85, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 1.16, "spin": null}, "coeff": 84.0}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 18.94, "spin": null}, "coeff": 7.7}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.315013], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.7483250000000001, "anisotropy": 1.09279, "moment": [[-0.947038, 0.0, 0.0], [0.0, -0.947038, 0.0], [0.0, 0.0, 0.145751]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.60022164017362, "osc_stre": 0.003886608049001563, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 18.33, "spin": null}, "coeff": 92.1}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.080737], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0030269999999999997, "anisotropy": 0.632485, "moment": [[0.211837, 0.0, 0.0], [0.0, 0.211837, 0.0], [0.0, 0.0, -0.420648]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.52617293166414, "osc_stre": 0.2000813895092554, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 88.3}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 18.94, "spin": null}, "coeff": 7.9}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.556696], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 2.849433, "anisotropy": 0.856522, "moment": [[0.664304, 0.0, 0.0], [0.0, 0.664304, 0.0], [0.0, 0.0, 1.520826]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.49058243039316, "osc_stre": 0.002681342709603719, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 18.94, "spin": null}, "coeff": 69.6}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 4, "irrep": "e", "energy": 22.87, "spin": null}, "coeff": 14.5}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 7.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.063293], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -2.858808, "anisotropy": 1.092299, "moment": [[-0.588836, 0.0, 0.0], [0.0, -0.588836, 0.0], [0.0, 0.0, -1.681135]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.36410370650512, "osc_stre": 0.5330385039296809, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 24.64, "spin": null}, "coeff": 97.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.840993], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 1.5120840000000002, "anisotropy": 0.210609, "moment": [[0.433824, 0.0, 0.0], [0.0, 0.433824, 0.0], [0.0, 0.0, 0.644434]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.12027323740696, "osc_stre": 0.004640801112565815, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 4, "irrep": "e", "energy": 22.87, "spin": null}, "coeff": 49.9}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.85, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 18.33, "spin": null}, "coeff": 42.6}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.07117], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 1.343592, "anisotropy": 0.333575, "moment": [[0.336673, 0.0, 0.0], [0.0, 0.336673, 0.0], [0.0, 0.0, 0.670248]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.01366645455427, "osc_stre": 0.1194922304157319, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.85, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 18.94, "spin": null}, "coeff": 98.6}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.347896], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.670152, "anisotropy": 0.155198, "moment": [[-0.171651, 0.0, 0.0], [0.0, -0.171651, 0.0], [0.0, 0.0, -0.326849]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -54.89029111011405, "osc_stre": 0.006315948372178957, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.85, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 18.33, "spin": null}, "coeff": 41.7}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.85, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 24.64, "spin": null}, "coeff": 35.7}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 4, "irrep": "e", "energy": 22.87, "spin": null}, "coeff": 17.2}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.076846], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.7683710000000001, "anisotropy": 1.078846, "moment": [[-0.949072, 0.0, 0.0], [0.0, -0.949072, 0.0], [0.0, 0.0, 0.129774]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -54.70630421443947, "osc_stre": 0.04172150405816021, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.85, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 24.64, "spin": null}, "coeff": 62.1}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 4, "irrep": "e", "energy": 22.87, "spin": null}, "coeff": 16.5}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.85, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 18.33, "spin": null}, "coeff": 13.5}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.187071], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -2.531457, "anisotropy": 0.214635, "moment": [[-0.772274, 0.0, 0.0], [0.0, -0.772274, 0.0], [0.0, 0.0, -0.986909]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -54.06175101748166, "osc_stre": 0.01978162444732731, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 5, "irrep": "e", "energy": 55.07, "spin": null}, "coeff": 55.9}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 8, "irrep": "a1", "energy": 60.69, "spin": null}, "coeff": 44.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.110438], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.160476, "anisotropy": 0.427028, "moment": [[-0.195835, 0.0, 0.0], [0.0, -0.195835, 0.0], [0.0, 0.0, 0.231193]]}}]}], "a2": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.95881398586921, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 2, "irrep": "e", "energy": 3.42, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.001727], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.58467673028898, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.003307], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.24543874006571, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 4, "irrep": "e", "energy": 22.87, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000655], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -54.06246791098054, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 5, "irrep": "e", "energy": 55.07, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.001698], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -53.54098616283003, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 6, "irrep": "e", "energy": 69.42, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 4.7e-05], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}], "e": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -56.15944047617634, "osc_stre": 0.05956144914749636, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 2, "irrep": "e", "energy": 3.42, "spin": null}, "coeff": 99.7}], "moments_columns": [{"electric_dipole": [-0.365085, 0.0, 0.0], "magnetic_dipole": [0.0, -0.001216, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.648806, "moment": [[-0.191161, 0.0, 0.322139], [0.0, 0.191161, 0.0], [0.322139, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.365085, 0.0], "magnetic_dipole": [0.001216, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.648806, "moment": [[0.0, 0.191161, 0.0], [0.191161, 0.0, 0.322139], [0.0, 0.322139, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -56.03178855969668, "osc_stre": 0.3478384054545334, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 1.16, "spin": null}, "coeff": 99.3}], "moments_columns": [{"electric_dipole": [0.750796, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000144, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.007717, "moment": [[0.554698, 0.0, -0.175522], [0.0, -0.554698, 0.0], [-0.175522, 0.0, 0.0]]}}, {"electric_dipole": [0.0, 0.750796, 0.0], "magnetic_dipole": [-0.000144, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.007717, "moment": [[0.0, -0.554698, 0.0], [-0.554698, 0.0, -0.175522], [0.0, -0.175522, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.94857076339626, "osc_stre": 0.3842515566302548, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 2, "irrep": "e", "energy": 3.42, "spin": null}, "coeff": 98.5}], "moments_columns": [{"electric_dipole": [-0.726498, 0.0, 0.0], "magnetic_dipole": [0.0, -0.00069, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.95743, "moment": [[-1.106533, 0.0, 0.229703], [0.0, 1.106533, 0.0], [0.229703, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.726498, 0.0], "magnetic_dipole": [0.00069, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.95743, "moment": [[0.0, 1.106533, 0.0], [1.106533, 0.0, 0.229703], [0.0, 0.229703, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.77833258327943, "osc_stre": 0.1735079772835408, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 97.6}], "moments_columns": [{"electric_dipole": [0.426242, 0.0, 0.0], "magnetic_dipole": [0.0, 0.002207, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.5988, "moment": [[0.276946, 0.0, 0.880542], [0.0, -0.276946, 0.0], [0.880542, 0.0, 0.0]]}}, {"electric_dipole": [0.0, 0.426242, 0.0], "magnetic_dipole": [-0.002207, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.5988, "moment": [[0.0, -0.276946, 0.0], [-0.276946, 0.0, 0.880542], [0.0, 0.880542, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.58500399232386, "osc_stre": 0.1595816267040897, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.85, "spin": null}, "virt_orb": {"index": 2, "irrep": "e", "energy": 3.42, "spin": null}, "coeff": 92.6}], "moments_columns": [{"electric_dipole": [-0.362744, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000932, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.023001, "moment": [[-0.400888, 0.0, 0.433742], [0.0, 0.400888, 0.0], [0.433742, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.362744, 0.0], "magnetic_dipole": [0.000932, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.023001, "moment": [[0.0, 0.400888, 0.0], [0.400888, 0.0, 0.433742], [0.0, 0.433742, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.51674700990887, "osc_stre": 0.5858906963777115, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 83.6}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 18.33, "spin": null}, "coeff": 6.5}], "moments_columns": [{"electric_dipole": [-0.670354, 0.0, 0.0], "magnetic_dipole": [0.0, -0.001457, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.125765, "moment": [[0.64133, 0.0, -0.105564], [0.0, -0.64133, 0.0], [-0.105564, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.670354, 0.0], "magnetic_dipole": [0.001457, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.125765, "moment": [[0.0, -0.64133, 0.0], [-0.64133, 0.0, -0.105564], [0.0, -0.105564, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.45513786295444, "osc_stre": 0.02434405534487898, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 4, "irrep": "e", "energy": 22.87, "spin": null}, "coeff": 98.8}], "moments_columns": [{"electric_dipole": [-0.132533, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000357, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.840408, "moment": [[-0.128434, 0.0, -0.467903], [0.0, 0.128434, 0.0], [-0.467903, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.132533, 0.0], "magnetic_dipole": [0.000357, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.840408, "moment": [[0.0, 0.128434, 0.0], [0.128434, 0.0, -0.467903], [0.0, -0.467903, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.38900430999547, "osc_stre": 0.008561996485136147, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 18.94, "spin": null}, "coeff": 99.7}], "moments_columns": [{"electric_dipole": [-0.076212, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000341, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.15008, "moment": [[-0.049561, 0.0, -0.662147], [0.0, 0.049561, 0.0], [-0.662147, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.076212, 0.0], "magnetic_dipole": [-0.000341, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.15008, "moment": [[0.0, 0.049561, 0.0], [0.049561, 0.0, -0.662147], [0.0, -0.662147, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.35756458237264, "osc_stre": 0.7630731801061854, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 18.33, "spin": null}, "coeff": 86.8}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 5.9}], "moments_columns": [{"electric_dipole": [-0.709461, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000486, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.571082, "moment": [[-0.317815, 0.0, -0.08778], [0.0, 0.317815, 0.0], [-0.08778, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.709461, 0.0], "magnetic_dipole": [0.000486, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.571082, "moment": [[0.0, 0.317815, 0.0], [0.317815, 0.0, -0.08778], [0.0, -0.08778, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.2477634214371, "osc_stre": 4.876780946793637e-05, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 4, "irrep": "e", "energy": 22.87, "spin": null}, "coeff": 96.7}], "moments_columns": [{"electric_dipole": [-0.005416, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000159, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.665868, "moment": [[0.354771, 0.0, 0.148091], [0.0, -0.354771, 0.0], [0.148091, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.005416, 0.0], "magnetic_dipole": [0.000159, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.665868, "moment": [[0.0, -0.354771, 0.0], [-0.354771, 0.0, 0.148091], [0.0, 0.148091, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.19331952631882, "osc_stre": 3.014635635849372e-05, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.85, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 66.4}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 24.64, "spin": null}, "coeff": 30.3}], "moments_columns": [{"electric_dipole": [0.004168, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000968, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.868367, "moment": [[-0.397051, 0.0, 0.306112], [0.0, 0.397051, 0.0], [0.306112, 0.0, 0.0]]}}, {"electric_dipole": [0.0, 0.004168, 0.0], "magnetic_dipole": [0.000968, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.868367, "moment": [[0.0, 0.397051, 0.0], [0.397051, 0.0, 0.306112], [0.0, 0.306112, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.2.0", "tot_en": -55.1579696796118, "osc_stre": 0.08229664522456111, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 24.64, "spin": null}, "coeff": 68.4}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.85, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 26.3}], "moments_columns": [{"electric_dipole": [0.214891, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000213, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.948489, "moment": [[1.062281, 0.0, -0.370266], [0.0, -1.062281, 0.0], [-0.370266, 0.0, 0.0]]}}, {"electric_dipole": [0.0, 0.214891, 0.0], "magnetic_dipole": [0.000213, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.948489, "moment": [[0.0, -1.062281, 0.0], [-1.062281, 0.0, -0.370266], [0.0, -0.370266, 0.0]]}}]}]}}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.41644445], "center_of_charge": [-0.0, 0.0, 0.32736904], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706096924505], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.09624235365641504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.09624235365641504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.09624235365641504], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 52}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:51.435000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:51.500000"}, "cpu_time": 0.07, "wall_time": 0.07}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "escf"}, "cosmo": null, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 3.3e-11, "thize": 1e-05, "thime": 5}, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "EscfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "escf": {"@module": "turbomoleio.output.data", "@class": "EscfData", "@version": "1.4.0", "calc_type": "RPA SINGLET-EXCITATION", "iterations": {"@module": "turbomoleio.output.data", "@class": "EscfIterationData", "@version": "1.4.0", "steps": [[["a1", 12, 5.067996384581108e-14], ["a2", 5, 1.994053883188111e-15], ["e", 0, 0.1822087126193404]], [["a1", 12, 5.067996384581108e-14], ["a2", 5, 1.994053883188111e-15], ["e", 12, 3.885464704379012e-14]]], "converged": true}, "residuum_convergence_criterium": 1e-05, "n_occupied_orbitals": 5, "orbital_characterization": "scfconv=7", "max_davidson_iter": 35, "machine_precision": 2.22e-16, "max_core_mem": 500.0, "max_cao_basis_vectors": 126030, "max_treated_vectors": 65, "irrep_data": {"a1": {"tensor_space_dim": 20, "n_roots": 12}, "a2": {"tensor_space_dim": 5, "n_roots": 5}, "e": {"tensor_space_dim": 25, "n_roots": 12}}, "gs_tot_en": -56.4945898951, "excitations": {"a1": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -56.24570332113198, "osc_stre": 0.03701248061820145, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 1.16, "spin": null}, "coeff": 99.8}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.472301], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.500502, "anisotropy": 0.382281, "moment": [[-0.294261, 0.0, 0.0], [0.0, -0.294261, 0.0], [0.0, 0.0, 0.08802]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.89434378577769, "osc_stre": 0.1245051509224768, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 2, "irrep": "e", "energy": 3.42, "spin": null}, "coeff": 92.7}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.557795], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 3.670884, "anisotropy": 1.974466, "moment": [[1.881783, 0.0, 0.0], [0.0, 1.881783, 0.0], [0.0, 0.0, -0.092682]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.66195653644678, "osc_stre": 0.05508322959395152, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.85, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 1.16, "spin": null}, "coeff": 84.0}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 18.94, "spin": null}, "coeff": 7.7}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.315013], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.7483250000000001, "anisotropy": 1.09279, "moment": [[-0.947038, 0.0, 0.0], [0.0, -0.947038, 0.0], [0.0, 0.0, 0.145751]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.60022164017364, "osc_stre": 0.00388660804901172, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 18.33, "spin": null}, "coeff": 92.1}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.080737], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0030269999999999997, "anisotropy": 0.632485, "moment": [[0.211837, 0.0, 0.0], [0.0, 0.211837, 0.0], [0.0, 0.0, -0.420648]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.52617293166414, "osc_stre": 0.200081389509228, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 88.3}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 18.94, "spin": null}, "coeff": 7.9}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.556696], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 2.849433, "anisotropy": 0.856522, "moment": [[0.664304, 0.0, 0.0], [0.0, 0.664304, 0.0], [0.0, 0.0, 1.520826]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.49058243039315, "osc_stre": 0.002681342709608888, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 18.94, "spin": null}, "coeff": 69.6}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 4, "irrep": "e", "energy": 22.87, "spin": null}, "coeff": 14.5}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 7.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.063293], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -2.858808, "anisotropy": 1.092299, "moment": [[-0.588836, 0.0, 0.0], [0.0, -0.588836, 0.0], [0.0, 0.0, -1.681135]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.36410370650509, "osc_stre": 0.5330385039298077, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 24.64, "spin": null}, "coeff": 97.4}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.840993], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 1.5120840000000002, "anisotropy": 0.210609, "moment": [[0.433824, 0.0, 0.0], [0.0, 0.433824, 0.0], [0.0, 0.0, 0.644434]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.12027323740696, "osc_stre": 0.004640801112570573, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 4, "irrep": "e", "energy": 22.87, "spin": null}, "coeff": 49.9}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.85, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 18.33, "spin": null}, "coeff": 42.6}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.07117], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": 1.343592, "anisotropy": 0.333575, "moment": [[0.336673, 0.0, 0.0], [0.0, 0.336673, 0.0], [0.0, 0.0, 0.670248]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.01366645455426, "osc_stre": 0.119492230415692, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.85, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 18.94, "spin": null}, "coeff": 98.6}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.347896], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.670152, "anisotropy": 0.155198, "moment": [[-0.171651, 0.0, 0.0], [0.0, -0.171651, 0.0], [0.0, 0.0, -0.326849]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -54.89029111011403, "osc_stre": 0.006315948372182844, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.85, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 18.33, "spin": null}, "coeff": 41.7}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.85, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 24.64, "spin": null}, "coeff": 35.7}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 4, "irrep": "e", "energy": 22.87, "spin": null}, "coeff": 17.2}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.076846], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -1.7683710000000001, "anisotropy": 1.078846, "moment": [[-0.949072, 0.0, 0.0], [0.0, -0.949072, 0.0], [0.0, 0.0, 0.129774]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -54.70630421443947, "osc_stre": 0.04172150405816386, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.85, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 24.64, "spin": null}, "coeff": 62.1}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 4, "irrep": "e", "energy": 22.87, "spin": null}, "coeff": 16.5}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.85, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 18.33, "spin": null}, "coeff": 13.5}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.187071], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -2.531457, "anisotropy": 0.214635, "moment": [[-0.772274, 0.0, 0.0], [0.0, -0.772274, 0.0], [0.0, 0.0, -0.986909]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -54.06175101748166, "osc_stre": 0.01978162444732082, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 5, "irrep": "e", "energy": 55.07, "spin": null}, "coeff": 55.9}, {"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 8, "irrep": "a1", "energy": 60.69, "spin": null}, "coeff": 44.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, -0.110438], "magnetic_dipole": [0.0, 0.0, 0.0], "electric_quadrupole": {"trace": -0.160476, "anisotropy": 0.427028, "moment": [[-0.195835, 0.0, 0.0], [0.0, -0.195835, 0.0], [0.0, 0.0, 0.231193]]}}]}], "a2": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.9588139858692, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 2, "irrep": "e", "energy": 3.42, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.001727], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.58467673028898, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.003307], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.2454387400657, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 4, "irrep": "e", "energy": 22.87, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, -0.000655], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -54.06246791098054, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 5, "irrep": "e", "energy": 55.07, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 0.001698], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -53.54098616283003, "osc_stre": 0.0, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 6, "irrep": "e", "energy": 69.42, "spin": null}, "coeff": 100.0}], "moments_columns": [{"electric_dipole": [0.0, 0.0, 0.0], "magnetic_dipole": [0.0, 0.0, 4.7e-05], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.0, "moment": [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]]}}]}], "e": [{"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -56.15944047617633, "osc_stre": 0.05956144914749398, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 2, "irrep": "e", "energy": 3.42, "spin": null}, "coeff": 99.7}], "moments_columns": [{"electric_dipole": [-0.365085, 0.0, 0.0], "magnetic_dipole": [0.0, -0.001216, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.648806, "moment": [[-0.191161, 0.0, 0.322139], [0.0, 0.191161, 0.0], [0.322139, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.365085, 0.0], "magnetic_dipole": [0.001216, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.648806, "moment": [[0.0, 0.191161, 0.0], [0.191161, 0.0, 0.322139], [0.0, 0.322139, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -56.03178855969668, "osc_stre": 0.3478384054546723, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 4, "irrep": "a1", "energy": 1.16, "spin": null}, "coeff": 99.3}], "moments_columns": [{"electric_dipole": [0.750796, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000144, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.007717, "moment": [[0.554698, 0.0, -0.175522], [0.0, -0.554698, 0.0], [-0.175522, 0.0, 0.0]]}}, {"electric_dipole": [0.0, 0.750796, 0.0], "magnetic_dipole": [-0.000144, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.007717, "moment": [[0.0, -0.554698, 0.0], [-0.554698, 0.0, -0.175522], [0.0, -0.175522, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.94857076339625, "osc_stre": 0.3842515566302993, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 2, "irrep": "e", "energy": 3.42, "spin": null}, "coeff": 98.5}], "moments_columns": [{"electric_dipole": [-0.726498, 0.0, 0.0], "magnetic_dipole": [0.0, -0.00069, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.95743, "moment": [[-1.106533, 0.0, 0.229703], [0.0, 1.106533, 0.0], [0.229703, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.726498, 0.0], "magnetic_dipole": [0.00069, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.95743, "moment": [[0.0, 1.106533, 0.0], [1.106533, 0.0, 0.229703], [0.0, 0.229703, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.77833258327943, "osc_stre": 0.1735079772835547, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 97.6}], "moments_columns": [{"electric_dipole": [0.426242, 0.0, 0.0], "magnetic_dipole": [0.0, 0.002207, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.5988, "moment": [[0.276946, 0.0, 0.880542], [0.0, -0.276946, 0.0], [0.880542, 0.0, 0.0]]}}, {"electric_dipole": [0.0, 0.426242, 0.0], "magnetic_dipole": [-0.002207, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.5988, "moment": [[0.0, -0.276946, 0.0], [-0.276946, 0.0, 0.880542], [0.0, 0.880542, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.58500399232384, "osc_stre": 0.1595816267041112, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.85, "spin": null}, "virt_orb": {"index": 2, "irrep": "e", "energy": 3.42, "spin": null}, "coeff": 92.6}], "moments_columns": [{"electric_dipole": [-0.362744, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000932, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.023001, "moment": [[-0.400888, 0.0, 0.433742], [0.0, 0.400888, 0.0], [0.433742, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.362744, 0.0], "magnetic_dipole": [0.000932, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.023001, "moment": [[0.0, 0.400888, 0.0], [0.400888, 0.0, 0.433742], [0.0, 0.433742, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.51674700990886, "osc_stre": 0.5858906963777009, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 83.6}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 18.33, "spin": null}, "coeff": 6.5}], "moments_columns": [{"electric_dipole": [-0.670354, 0.0, 0.0], "magnetic_dipole": [0.0, -0.001457, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.125765, "moment": [[0.64133, 0.0, -0.105564], [0.0, -0.64133, 0.0], [-0.105564, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.670354, 0.0], "magnetic_dipole": [0.001457, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.125765, "moment": [[0.0, -0.64133, 0.0], [-0.64133, 0.0, -0.105564], [0.0, -0.105564, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.45513786295444, "osc_stre": 0.02434405534488292, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 3, "irrep": "a1", "energy": -5.47, "spin": null}, "virt_orb": {"index": 4, "irrep": "e", "energy": 22.87, "spin": null}, "coeff": 98.8}], "moments_columns": [{"electric_dipole": [-0.132533, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000357, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.840408, "moment": [[-0.128434, 0.0, -0.467903], [0.0, 0.128434, 0.0], [-0.467903, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.132533, 0.0], "magnetic_dipole": [0.000357, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.840408, "moment": [[0.0, 0.128434, 0.0], [0.128434, 0.0, -0.467903], [0.0, -0.467903, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.38900430999547, "osc_stre": 0.008561996485106716, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 6, "irrep": "a1", "energy": 18.94, "spin": null}, "coeff": 99.7}], "moments_columns": [{"electric_dipole": [-0.076212, 0.0, 0.0], "magnetic_dipole": [0.0, 0.000341, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.15008, "moment": [[-0.049561, 0.0, -0.662147], [0.0, 0.049561, 0.0], [-0.662147, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.076212, 0.0], "magnetic_dipole": [-0.000341, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.15008, "moment": [[0.0, 0.049561, 0.0], [0.049561, 0.0, -0.662147], [0.0, -0.662147, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.35756458237265, "osc_stre": 0.7630731801063838, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 5, "irrep": "a1", "energy": 18.33, "spin": null}, "coeff": 86.8}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 5.9}], "moments_columns": [{"electric_dipole": [-0.709461, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000486, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.571082, "moment": [[-0.317815, 0.0, -0.08778], [0.0, 0.317815, 0.0], [-0.08778, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.709461, 0.0], "magnetic_dipole": [0.000486, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.571082, "moment": [[0.0, 0.317815, 0.0], [0.317815, 0.0, -0.08778], [0.0, -0.08778, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.24776342143709, "osc_stre": 4.876780946804841e-05, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 4, "irrep": "e", "energy": 22.87, "spin": null}, "coeff": 96.7}], "moments_columns": [{"electric_dipole": [-0.005416, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000159, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.665868, "moment": [[0.354771, 0.0, 0.148091], [0.0, -0.354771, 0.0], [0.148091, 0.0, 0.0]]}}, {"electric_dipole": [0.0, -0.005416, 0.0], "magnetic_dipole": [0.000159, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.665868, "moment": [[0.0, -0.354771, 0.0], [-0.354771, 0.0, 0.148091], [0.0, 0.148091, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.19331952631882, "osc_stre": 3.014635635544547e-05, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.85, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 66.4}, {"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 24.64, "spin": null}, "coeff": 30.3}], "moments_columns": [{"electric_dipole": [0.004168, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000968, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.868367, "moment": [[-0.397051, 0.0, 0.306112], [0.0, 0.397051, 0.0], [0.306112, 0.0, 0.0]]}}, {"electric_dipole": [0.0, 0.004168, 0.0], "magnetic_dipole": [0.000968, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 0.868367, "moment": [[0.0, 0.397051, 0.0], [0.397051, 0.0, 0.306112], [0.0, 0.306112, 0.0]]}}]}, {"@module": "turbomoleio.output.data", "@class": "SingleExcitation", "@version": "1.4.0", "tot_en": -55.1579696796118, "osc_stre": 0.08229664522438601, "rot_stre": 0.0, "dominant_contributions": [{"occ_orb": {"index": 1, "irrep": "e", "energy": -11.16, "spin": null}, "virt_orb": {"index": 7, "irrep": "a1", "energy": 24.64, "spin": null}, "coeff": 68.4}, {"occ_orb": {"index": 2, "irrep": "a1", "energy": -20.85, "spin": null}, "virt_orb": {"index": 3, "irrep": "e", "energy": 13.57, "spin": null}, "coeff": 26.3}], "moments_columns": [{"electric_dipole": [0.214891, 0.0, 0.0], "magnetic_dipole": [0.0, -0.000213, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.948489, "moment": [[1.062281, 0.0, -0.370266], [0.0, -1.062281, 0.0], [-0.370266, 0.0, 0.0]]}}, {"electric_dipole": [0.0, 0.214891, 0.0], "magnetic_dipole": [0.000213, 0.0, 0.0], "electric_quadrupole": {"trace": 0.0, "anisotropy": 1.948489, "moment": [[0.0, -1.062281, 0.0], [-1.062281, 0.0, -0.370266], [0.0, -0.370266, 0.0]]}}]}]}}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.41644445], "center_of_charge": [-0.0, 0.0, 0.32736904], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706096924505], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.09624235365641504], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.09624235365641504], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.09624235365641504], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 52}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:48.288000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:48.400000"}, "cpu_time": 0.13, "wall_time": 0.13}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "escf"}, "cosmo": null, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 3.3e-11, "thize": 1e-05, "thime": 5}, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_escf_nh3_std_ridft.json b/turbomoleio/testfiles/integration/logs_json/ridft_escf_nh3_std_ridft.json index cc78067..b807c92 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_escf_nh3_std_ridft.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_escf_nh3_std_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-56.321769606463, -56.472937927901, -56.491861612712, -56.494563717768, -56.495186588088, -56.495202188377, -56.495202714091, -56.495202718534, -56.495202718614, -56.494589895099], "first_index": 1, "n_steps": 10, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.4945898951, "kinetic_energy": 56.11746434091, "potential_energy": -112.61205423601, "virial_theorem": 1.99332457223, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, -0.735541], "dipole_norm": 0.7355, "quadrupole_tensor": [[-4.597092, -0.0, 0.0], [-0.0, -4.597092, -0.0], [0.0, -0.0, -6.947935]], "quadrupole_trace": -16.142118, "quadrupole_anisotropy": 2.350843}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.41644445], "center_of_charge": [-0.0, 0.0, 0.32736904], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706096924505], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.09624235365641504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.09624235365641504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.09624235365641504], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 52}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:51.312000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:27:51.339000"}, "cpu_time": 0.03, "wall_time": 0.03}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-56.321769606463, -56.472937927901, -56.491861612712, -56.494563717768, -56.495186588088, -56.495202188377, -56.495202714091, -56.495202718534, -56.495202718614, -56.4945898951], "first_index": 1, "n_steps": 10, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.4945898951, "kinetic_energy": 56.11746434091, "potential_energy": -112.61205423601, "virial_theorem": 1.99332457223, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, -0.735541], "dipole_norm": 0.7355, "quadrupole_tensor": [[-4.597092, -0.0, 0.0], [-0.0, -4.597092, -0.0], [0.0, -0.0, -6.947935]], "quadrupole_trace": -16.142118, "quadrupole_anisotropy": 2.350843}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.41644445], "center_of_charge": [-0.0, 0.0, 0.32736904], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706096924505], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.09624235365641504], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.09624235365641504], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.09624235365641504], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 52}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:48.011000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:03:48.054000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_h2o_fermi_ridft.json b/turbomoleio/testfiles/integration/logs_json/ridft_h2o_fermi_ridft.json index 9ec8608..908c77f 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_h2o_fermi_ridft.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_h2o_fermi_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-76.143950116053, -76.31778223256, -76.33764333411, -76.342495594669, -76.342720836878, -76.342728321392, -76.342728485437, -76.343006182275], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -76.34300618227, "kinetic_energy": 75.98693877248, "potential_energy": -152.32994495476, "virial_theorem": 1.99533595247, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, -0.0, 0.83303], "dipole_norm": 0.833, "quadrupole_tensor": [[-3.238776, -0.0, 0.0], [-0.0, -5.263831, -0.0], [0.0, -0.0, -4.332467]], "quadrupole_trace": -12.835073999999999, "quadrupole_anisotropy": 1.755627}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 47}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:35.937000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:35.988000"}, "cpu_time": 0.06, "wall_time": 0.06}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": {"@module": "turbomoleio.output.data", "@class": "SmearingData", "@version": "1.2.0", "initial_elec_temp": 500.0, "final_elec_temp": 50.0, "annealing_factor": 0.9, "annealing_homo_lumo_gap_limit": 0.2, "smearing_de_limit": 0.001}, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-76.143950116053, -76.31778223256, -76.33764333411, -76.342495594669, -76.342720836878, -76.342728321392, -76.342728485437, -76.343006182275], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -76.34300618227, "kinetic_energy": 75.98693877248, "potential_energy": -152.32994495476, "virial_theorem": 1.99533595247, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, -0.0, 0.83303], "dipole_norm": 0.833, "quadrupole_tensor": [[-3.238776, -0.0, 0.0], [-0.0, -5.263831, -0.0], [0.0, -0.0, -4.332467]], "quadrupole_trace": -12.835073999999999, "quadrupole_anisotropy": 1.755627}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 47}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:11.639000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:11.728000"}, "cpu_time": 0.09, "wall_time": 0.1}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": {"@module": "turbomoleio.output.data", "@class": "SmearingData", "@version": "1.4.0", "initial_elec_temp": 500.0, "final_elec_temp": 50.0, "annealing_factor": 0.9, "annealing_homo_lumo_gap_limit": 0.2, "smearing_de_limit": 0.001}, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_h2o_marij_ridft.json b/turbomoleio/testfiles/integration/logs_json/ridft_h2o_marij_ridft.json index 65e37dd..cc3bf69 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_h2o_marij_ridft.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_h2o_marij_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": true, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-76.143950116053, -76.31778223256, -76.33764333411, -76.342495594669, -76.342720836878, -76.342728321392, -76.342728485437, -76.343006182275], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -76.34300618227, "kinetic_energy": 75.98693877248, "potential_energy": -152.32994495476, "virial_theorem": 1.99533595247, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, -0.0, 0.83303], "dipole_norm": 0.833, "quadrupole_tensor": [[-3.238776, -0.0, 0.0], [-0.0, -5.263831, -0.0], [0.0, -0.0, -4.332467]], "quadrupole_trace": -12.835073999999999, "quadrupole_anisotropy": 1.755627}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 47}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:35.476000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:35.519000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": true, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-76.143950116053, -76.31778223256, -76.33764333411, -76.342495594669, -76.342720836878, -76.342728321392, -76.342728485437, -76.343006182275], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -76.34300618227, "kinetic_energy": 75.98693877248, "potential_energy": -152.32994495476, "virial_theorem": 1.99533595247, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, 0.0, 0.83303], "dipole_norm": 0.833, "quadrupole_tensor": [[-3.238776, -0.0, 0.0], [-0.0, -5.263831, 0.0], [0.0, 0.0, -4.332467]], "quadrupole_trace": -12.835073999999999, "quadrupole_anisotropy": 1.755627}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 47}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:10.831000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:10.908000"}, "cpu_time": 0.08, "wall_time": 0.09}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_h2o_rik_ridft.json b/turbomoleio/testfiles/integration/logs_json/ridft_h2o_rik_ridft.json index 9078aab..ec5a4bd 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_h2o_rik_ridft.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_h2o_rik_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-76.143950116053, -76.31778223256, -76.33764333411, -76.342495594669, -76.342720836878, -76.342728321392, -76.342728485437, -76.343006182275], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -76.34300618227, "kinetic_energy": 75.98693877248, "potential_energy": -152.32994495476, "virial_theorem": 1.99533595247, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, -0.0, 0.83303], "dipole_norm": 0.833, "quadrupole_tensor": [[-3.238776, -0.0, 0.0], [-0.0, -5.263831, -0.0], [0.0, -0.0, -4.332467]], "quadrupole_trace": -12.835073999999999, "quadrupole_anisotropy": 1.755627}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 47}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:35.043000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:35.089000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-76.143950116053, -76.31778223256, -76.33764333411, -76.342495594669, -76.342720836878, -76.342728321392, -76.342728485437, -76.343006182275], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -76.34300618227, "kinetic_energy": 75.98693877248, "potential_energy": -152.32994495476, "virial_theorem": 1.99533595247, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, 0.0, 0.83303], "dipole_norm": 0.833, "quadrupole_tensor": [[-3.238776, -0.0, 0.0], [-0.0, -5.263831, 0.0], [0.0, 0.0, -4.332467]], "quadrupole_trace": -12.835073999999999, "quadrupole_anisotropy": 1.755627}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 47}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:10"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:10.082000"}, "cpu_time": 0.09, "wall_time": 0.09}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_h2o_std_ridft.json b/turbomoleio/testfiles/integration/logs_json/ridft_h2o_std_ridft.json index 85977d2..4ece95e 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_h2o_std_ridft.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_h2o_std_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-76.143950116053, -76.31778223256, -76.33764333411, -76.342495594669, -76.342720836878, -76.342728321392, -76.342728485437, -76.343006182275], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -76.34300618227, "kinetic_energy": 75.98693877248, "potential_energy": -152.32994495476, "virial_theorem": 1.99533595247, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, -0.0, 0.83303], "dipole_norm": 0.833, "quadrupole_tensor": [[-3.238776, -0.0, 0.0], [-0.0, -5.263831, -0.0], [0.0, -0.0, -4.332467]], "quadrupole_trace": -12.835073999999999, "quadrupole_anisotropy": 1.755627}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 47}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:34.563000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:34.605000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-76.143950116053, -76.31778223256, -76.33764333411, -76.342495594669, -76.342720836878, -76.342728321392, -76.342728485437, -76.343006182275], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -76.34300618227, "kinetic_energy": 75.98693877248, "potential_energy": -152.32994495476, "virial_theorem": 1.99533595247, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, 0.0, 0.83303], "dipole_norm": 0.833, "quadrupole_tensor": [[-3.238776, -0.0, 0.0], [-0.0, -5.263831, 0.0], [0.0, 0.0, -4.332467]], "quadrupole_trace": -12.835073999999999, "quadrupole_anisotropy": 1.755627}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 47}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:09.156000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:09.231000"}, "cpu_time": 0.08, "wall_time": 0.08}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_nh3_fermi_ridft.json b/turbomoleio/testfiles/integration/logs_json/ridft_nh3_fermi_ridft.json index c2a7710..a4a303a 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_nh3_fermi_ridft.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_nh3_fermi_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-56.3207476399, -56.472053896753, -56.490830829233, -56.493554753665, -56.494295585475, -56.494314341459, -56.494314855701, -56.494585654845], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.49458565484, "kinetic_energy": 56.11885549554, "potential_energy": -112.61344115039, "virial_theorem": 1.99334927135, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, -0.0, -0.736109], "dipole_norm": 0.7361, "quadrupole_tensor": [[-4.598749, 0.0, 0.00019], [0.0, -4.598508, 0.0], [0.00019, 0.0, -6.333052]], "quadrupole_trace": -15.53031, "quadrupole_anisotropy": 1.734423}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 52}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:36.135000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:36.199000"}, "cpu_time": 0.07, "wall_time": 0.07}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": {"@module": "turbomoleio.output.data", "@class": "SmearingData", "@version": "1.2.0", "initial_elec_temp": 500.0, "final_elec_temp": 50.0, "annealing_factor": 0.9, "annealing_homo_lumo_gap_limit": 0.2, "smearing_de_limit": 0.001}, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-56.3207476399, -56.472053896754, -56.490830829233, -56.493554753665, -56.494295585475, -56.494314341459, -56.494314855701, -56.494585654845], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.49458565485, "kinetic_energy": 56.11885549554, "potential_energy": -112.61344115039, "virial_theorem": 1.99334927135, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, -0.0, -0.736109], "dipole_norm": 0.7361, "quadrupole_tensor": [[-4.598749, 0.0, 0.00019], [0.0, -4.598508, 0.0], [0.00019, 0.0, -6.333052]], "quadrupole_trace": -15.53031, "quadrupole_anisotropy": 1.734423}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 52}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:12.040000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:12.151000"}, "cpu_time": 0.12, "wall_time": 0.12}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": {"@module": "turbomoleio.output.data", "@class": "SmearingData", "@version": "1.4.0", "initial_elec_temp": 500.0, "final_elec_temp": 50.0, "annealing_factor": 0.9, "annealing_homo_lumo_gap_limit": 0.2, "smearing_de_limit": 0.001}, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_nh3_marij_ridft.json b/turbomoleio/testfiles/integration/logs_json/ridft_nh3_marij_ridft.json index 97e5cd9..3aca864 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_nh3_marij_ridft.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_nh3_marij_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": true, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-56.3207476399, -56.472053896753, -56.490830829233, -56.493554753665, -56.494295585475, -56.494314341459, -56.494314855701, -56.494585654845], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.49458565484, "kinetic_energy": 56.11885549554, "potential_energy": -112.61344115039, "virial_theorem": 1.99334927135, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, -0.0, -0.736109], "dipole_norm": 0.7361, "quadrupole_tensor": [[-4.598749, 0.0, 0.00019], [0.0, -4.598508, 0.0], [0.00019, 0.0, -6.333052]], "quadrupole_trace": -15.53031, "quadrupole_anisotropy": 1.734423}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 52}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:35.722000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:35.777000"}, "cpu_time": 0.06, "wall_time": 0.06}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": true, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-56.3207476399, -56.472053896754, -56.490830829233, -56.493554753665, -56.494295585475, -56.494314341459, -56.494314855701, -56.494585654845], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.49458565484, "kinetic_energy": 56.11885549554, "potential_energy": -112.61344115039, "virial_theorem": 1.99334927135, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, -0.0, -0.736109], "dipole_norm": 0.7361, "quadrupole_tensor": [[-4.598749, 0.0, 0.00019], [0.0, -4.598508, 0.0], [0.00019, 0.0, -6.333052]], "quadrupole_trace": -15.53031, "quadrupole_anisotropy": 1.734423}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 52}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:11.215000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:11.311000"}, "cpu_time": 0.1, "wall_time": 0.1}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_nh3_rik_ridft.json b/turbomoleio/testfiles/integration/logs_json/ridft_nh3_rik_ridft.json index 6db0e69..fe9349b 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_nh3_rik_ridft.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_nh3_rik_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-56.3207476399, -56.472053896753, -56.490830829233, -56.493554753665, -56.494295585475, -56.494314341459, -56.494314855701, -56.494585654845], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.49458565484, "kinetic_energy": 56.11885549554, "potential_energy": -112.61344115039, "virial_theorem": 1.99334927135, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, -0.0, -0.736109], "dipole_norm": 0.7361, "quadrupole_tensor": [[-4.598749, 0.0, 0.00019], [0.0, -4.598508, 0.0], [0.00019, 0.0, -6.333052]], "quadrupole_trace": -15.53031, "quadrupole_anisotropy": 1.734423}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 52}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:35.254000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:35.312000"}, "cpu_time": 0.06, "wall_time": 0.06}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-56.3207476399, -56.472053896754, -56.490830829233, -56.493554753665, -56.494295585475, -56.494314341459, -56.494314855701, -56.494585654845], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.49458565484, "kinetic_energy": 56.11885549554, "potential_energy": -112.61344115039, "virial_theorem": 1.99334927135, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, -0.0, -0.736109], "dipole_norm": 0.7361, "quadrupole_tensor": [[-4.598749, 0.0, 0.00019], [0.0, -4.598508, 0.0], [0.00019, 0.0, -6.333052]], "quadrupole_trace": -15.53031, "quadrupole_anisotropy": 1.734423}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 52}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:10.390000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:10.492000"}, "cpu_time": 0.11, "wall_time": 0.11}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_nh3_std_ridft.json b/turbomoleio/testfiles/integration/logs_json/ridft_nh3_std_ridft.json index 721d370..6cb9361 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_nh3_std_ridft.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_nh3_std_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-56.3207476399, -56.472053896753, -56.490830829233, -56.493554753665, -56.494295585475, -56.494314341459, -56.494314855701, -56.494585654845], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.49458565484, "kinetic_energy": 56.11885549554, "potential_energy": -112.61344115039, "virial_theorem": 1.99334927135, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, -0.0, -0.736109], "dipole_norm": 0.7361, "quadrupole_tensor": [[-4.598749, 0.0, 0.00019], [0.0, -4.598508, 0.0], [0.00019, 0.0, -6.333052]], "quadrupole_trace": -15.53031, "quadrupole_anisotropy": 1.734423}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 52}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:34.760000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:34.814000"}, "cpu_time": 0.06, "wall_time": 0.06}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-56.3207476399, -56.472053896754, -56.490830829233, -56.493554753665, -56.494295585475, -56.494314341459, -56.494314855701, -56.494585654845], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.49458565484, "kinetic_energy": 56.11885549554, "potential_energy": -112.61344115039, "virial_theorem": 1.99334927135, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.000121, -0.0, -0.736109], "dipole_norm": 0.7361, "quadrupole_tensor": [[-4.598749, 0.0, 0.00019], [0.0, -4.598508, 0.0], [0.00019, 0.0, -6.333052]], "quadrupole_trace": -15.53031, "quadrupole_anisotropy": 1.734423}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 52}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:09.566000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:09.660000"}, "cpu_time": 0.1, "wall_time": 0.1}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_rdgrad_relax_h2o_sym_rdgrad.json b/turbomoleio/testfiles/integration/logs_json/ridft_rdgrad_relax_h2o_sym_rdgrad.json index 7fa8bef..5370c94 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_rdgrad_relax_h2o_sym_rdgrad.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_rdgrad_relax_h2o_sym_rdgrad.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "GradOutput", "@version": "1.2.0", "gradients": [[0.0, 0.0, 0.04147559], [-0.02702332, 0.0, -0.02072118], [0.02702332, 0.0, -0.02072118]], "dielectric": [[-0.076591, 0.0, -0.0], [0.0, 0.0, 0.0], [-0.0, 0.0, -0.045129]], "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:31.212000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:31.229000"}, "cpu_time": 0.02, "wall_time": 0.02}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "rdgrad"}, "memory": 1} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "GradOutput", "@version": "1.4.0", "gradients": [[0.0, 0.0, 0.04147559], [-0.02702332, 0.0, -0.02072118], [0.02702332, 0.0, -0.02072118]], "dielectric": [[-0.076591, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, -0.045129]], "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:03.526000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:03.559000"}, "cpu_time": 0.04, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "rdgrad"}, "memory": 1} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_rdgrad_relax_h2o_sym_relax.json b/turbomoleio/testfiles/integration/logs_json/ridft_rdgrad_relax_h2o_sym_relax.json index f370a0c..879ca99 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_rdgrad_relax_h2o_sym_relax.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_rdgrad_relax_h2o_sym_relax.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "StatptOutput", "@version": "1.2.0", "info": null, "gradients": {"@module": "turbomoleio.output.data", "@class": "RelaxGradientsData", "@version": "1.2.0", "norm_cartesian": 0.063557, "norm_internal": 0.048168, "max_internal": 0.048168}, "convergence": {"@module": "turbomoleio.output.data", "@class": "RelaxConvergenceData", "@version": "1.2.0", "energy_change": {"value": 76.3430062, "thr": 1e-06, "conv": false}, "rms_displ": null, "max_displ": null, "rms_grad": null, "max_grad": {"value": 0.0481682, "thr": 0.001, "conv": false}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:31.323000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:31.329000"}, "cpu_time": 0.02, "wall_time": 0.02}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "relax"}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "StatptOutput", "@version": "1.4.0", "info": null, "gradients": {"@module": "turbomoleio.output.data", "@class": "RelaxGradientsData", "@version": "1.4.0", "norm_cartesian": 0.063557, "norm_internal": 0.048168, "max_internal": 0.048168}, "convergence": {"@module": "turbomoleio.output.data", "@class": "RelaxConvergenceData", "@version": "1.4.0", "energy_change": {"value": 76.3430062, "thr": 1e-06, "conv": false}, "rms_displ": null, "max_displ": null, "rms_grad": null, "max_grad": {"value": 0.0481682, "thr": 0.001, "conv": false}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:03.730000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:03.738000"}, "cpu_time": 0.02, "wall_time": 0.02}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "relax"}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_rdgrad_relax_h2o_sym_ridft.json b/turbomoleio/testfiles/integration/logs_json/ridft_rdgrad_relax_h2o_sym_ridft.json index ef1c8a5..1d0313a 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_rdgrad_relax_h2o_sym_ridft.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_rdgrad_relax_h2o_sym_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-76.143950116062, -76.317782232563, -76.337643334108, -76.342495594669, -76.342720836877, -76.342728321392, -76.342728485437, -76.34300618227], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -76.34300618227, "kinetic_energy": 75.9869387725, "potential_energy": -152.32994495477, "virial_theorem": 1.99533595247, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, 0.0, 0.83303], "dipole_norm": 0.833, "quadrupole_tensor": [[-3.238776, 0.0, -0.0], [0.0, -5.263831, 0.0], [-0.0, 0.0, -5.338416]], "quadrupole_trace": -13.841021999999999, "quadrupole_anisotropy": 2.063359}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.60378908], "center_of_charge": [0.0, 0.0, -0.50790525], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.38395982917561094], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 47}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:31.103000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:31.126000"}, "cpu_time": 0.03, "wall_time": 0.03}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c2v", "n_reps": 4, "reps": ["a1", "a2", "b1", "b2"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-76.143950116062, -76.317782232563, -76.337643334108, -76.342495594669, -76.342720836877, -76.342728321392, -76.342728485437, -76.34300618227], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.15], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -76.34300618227, "kinetic_energy": 75.9869387725, "potential_energy": -152.32994495477, "virial_theorem": 1.99533595247, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [0.0, 0.0, 0.83303], "dipole_norm": 0.833, "quadrupole_tensor": [[-3.238776, 0.0, 0.0], [0.0, -5.263831, 0.0], [0.0, 0.0, -5.338416]], "quadrupole_trace": -13.841021999999999, "quadrupole_anisotropy": 2.063359}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.60378908], "center_of_charge": [0.0, 0.0, -0.50790525], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.38395982917561094], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.19197991458780547], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 47}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:03.252000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:03.292000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c2v", "n_reps": 4, "reps": ["a1", "a2", "b1", "b2"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_rdgrad_relax_nh3_sym_rdgrad.json b/turbomoleio/testfiles/integration/logs_json/ridft_rdgrad_relax_nh3_sym_rdgrad.json index 33228de..3151405 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_rdgrad_relax_nh3_sym_rdgrad.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_rdgrad_relax_nh3_sym_rdgrad.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "GradOutput", "@version": "1.2.0", "gradients": [[0.0, 0.0, -0.02229412], [0.01023642, -0.01773, 0.007447574], [0.01023642, 0.01773, 0.007447574], [-0.02047284, 0.0, 0.007447574]], "dielectric": [[-0.053929, 0.0, -0.0], [0.0, -0.053929, -0.0], [-0.0, -0.0, -0.016228]], "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:31.579000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:31.596000"}, "cpu_time": 0.02, "wall_time": 0.02}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "rdgrad"}, "memory": 1} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "GradOutput", "@version": "1.4.0", "gradients": [[0.0, 0.0, -0.02229412], [0.01023642, -0.01773, 0.007447574], [0.01023642, 0.01773, 0.007447574], [-0.02047284, 0.0, 0.007447574]], "dielectric": [[-0.053929, -0.0, -0.0], [-0.0, -0.053929, -0.0], [-0.0, -0.0, -0.016228]], "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:04.341000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:04.367000"}, "cpu_time": 0.03, "wall_time": 0.04}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "rdgrad"}, "memory": 1} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_rdgrad_relax_nh3_sym_relax.json b/turbomoleio/testfiles/integration/logs_json/ridft_rdgrad_relax_nh3_sym_relax.json index a81ac52..dec87ac 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_rdgrad_relax_nh3_sym_relax.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_rdgrad_relax_nh3_sym_relax.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "StatptOutput", "@version": "1.2.0", "info": null, "gradients": {"@module": "turbomoleio.output.data", "@class": "RelaxGradientsData", "@version": "1.2.0", "norm_cartesian": 0.043827, "norm_internal": 0.037799, "max_internal": 0.037689}, "convergence": {"@module": "turbomoleio.output.data", "@class": "RelaxConvergenceData", "@version": "1.2.0", "energy_change": {"value": 56.4945899, "thr": 1e-06, "conv": false}, "rms_displ": null, "max_displ": null, "rms_grad": null, "max_grad": {"value": 0.0376891, "thr": 0.001, "conv": false}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:31.684000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:31.688000"}, "cpu_time": 0.01, "wall_time": 0.01}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "relax"}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "StatptOutput", "@version": "1.4.0", "info": null, "gradients": {"@module": "turbomoleio.output.data", "@class": "RelaxGradientsData", "@version": "1.4.0", "norm_cartesian": 0.043827, "norm_internal": 0.037799, "max_internal": 0.037689}, "convergence": {"@module": "turbomoleio.output.data", "@class": "RelaxConvergenceData", "@version": "1.4.0", "energy_change": {"value": 56.4945899, "thr": 1e-06, "conv": false}, "rms_displ": null, "max_displ": null, "rms_grad": null, "max_grad": {"value": 0.0376891, "thr": 0.001, "conv": false}}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:04.538000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:04.545000"}, "cpu_time": 0.02, "wall_time": 0.02}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "relax"}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_rdgrad_relax_nh3_sym_ridft.json b/turbomoleio/testfiles/integration/logs_json/ridft_rdgrad_relax_nh3_sym_ridft.json index 245ea42..10df0ad 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_rdgrad_relax_nh3_sym_ridft.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_rdgrad_relax_nh3_sym_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.2.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-56.321769606463, -56.472937927901, -56.491861612712, -56.494563717768, -56.495186588088, -56.495202188377, -56.495202714091, -56.494589897658], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.49458989766, "kinetic_energy": 56.11741708312, "potential_energy": -112.61200698078, "virial_theorem": 1.99332373568, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, -0.735541], "dipole_norm": 0.7355, "quadrupole_tensor": [[-4.597126, -0.0, 0.0], [-0.0, -4.597126, -0.0], [0.0, -0.0, -6.947951]], "quadrupole_trace": -16.142202, "quadrupole_anisotropy": 2.350825}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.41644445], "center_of_charge": [-0.0, 0.0, 0.32736904], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706096924505], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.09624235365641504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.09624235365641504], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.09624235365641504], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 52}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:31.472000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:31.496000"}, "cpu_time": 0.03, "wall_time": 0.03}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": {"@module": "turbomoleio.output.data", "@class": "FunctionalData", "@version": "1.4.0", "msg": "B-P86 functional\n exchange: LDA + Becke (B88)\n correlation: LDA (VWN) + Perdew (P86)", "name": "b-p", "func_type": "GGA", "xcfun": null}, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": false}, "spherical_gridsize": 3, "gridpoints": 302, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-56.321769606463, -56.472937927901, -56.491861612712, -56.494563717768, -56.495186588088, -56.495202188377, -56.495202714091, -56.494589897658], "first_index": 1, "n_steps": 8, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.15, 0.1, 0.1], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.49458989766, "kinetic_energy": 56.11741708312, "potential_energy": -112.61200698078, "virial_theorem": 1.99332373568, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, -0.735541], "dipole_norm": 0.7355, "quadrupole_tensor": [[-4.597126, -0.0, 0.0], [-0.0, -4.597126, -0.0], [0.0, -0.0, -6.947951]], "quadrupole_trace": -16.142202, "quadrupole_anisotropy": 2.350825}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.41644445], "center_of_charge": [-0.0, 0.0, 0.32736904], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.28872706096924505], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.09624235365641504], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.09624235365641504], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.09624235365641504], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 52}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:04.078000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:04.117000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c3v", "n_reps": 3, "reps": ["a1", "a2", "e"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_ricc2_h2o_f12_ricc2.json b/turbomoleio/testfiles/integration/logs_json/ridft_ricc2_h2o_f12_ricc2.json index 4946aa8..edcd170 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_ricc2_h2o_f12_ricc2.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_ricc2_h2o_f12_ricc2.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "Ricc2Output", "@version": "1.2.0", "mp2": {"@module": "turbomoleio.output.data", "@class": "MP2Results", "@version": "1.2.0", "energy": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:37.855000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:38.137000"}, "cpu_time": 0.29, "wall_time": 0.3}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ricc2"}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "Ricc2Output", "@version": "1.4.0", "mp2": {"@module": "turbomoleio.output.data", "@class": "MP2Results", "@version": "1.4.0", "energy": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:14.949000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:15.274000"}, "cpu_time": 0.33, "wall_time": 0.34}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ricc2"}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_ricc2_h2o_f12_ridft.json b/turbomoleio/testfiles/integration/logs_json/ridft_ricc2_h2o_f12_ridft.json index da15727..905f882 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_ricc2_h2o_f12_ridft.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_ricc2_h2o_f12_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": null, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": true}, "spherical_gridsize": null, "gridpoints": null, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-75.73882119556, -75.912196147284, -75.934086191718, -75.937835135783, -75.938214760102, -75.938264617806, -75.938272773313, -75.938274282493, -75.938274553218, -75.93827459695, -75.938274603702, -75.93827460475, -75.938274604917], "first_index": 1, "n_steps": 13, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, 0.5, 0.55, 0.6, 0.65, 0.5], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -75.93827460492, "kinetic_energy": 75.93468073736, "potential_energy": -151.87295534228, "virial_theorem": 1.99995267383, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, 0.888506], "dipole_norm": 0.8885, "quadrupole_tensor": [[-3.145451, -0.0, 0.0], [-0.0, -5.294686, 0.0], [0.0, 0.0, -4.310546]], "quadrupole_trace": -12.750684, "quadrupole_anisotropy": 1.863489}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 113}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:37.611000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:37.651000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": null, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": true}, "spherical_gridsize": null, "gridpoints": null, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-75.73882119556, -75.912196147284, -75.934086191718, -75.937835135782, -75.938214760102, -75.938264617806, -75.938272773313, -75.938274282493, -75.938274553218, -75.93827459695, -75.938274603702, -75.93827460475, -75.938274604917], "first_index": 1, "n_steps": 13, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, 0.5, 0.55, 0.6, 0.65, 0.5], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -75.93827460492, "kinetic_energy": 75.93468073736, "potential_energy": -151.87295534228, "virial_theorem": 1.99995267383, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, 0.888506], "dipole_norm": 0.8885, "quadrupole_tensor": [[-3.145451, 0.0, 0.0], [0.0, -5.294686, -0.0], [0.0, -0.0, -4.310546]], "quadrupole_trace": -12.750684, "quadrupole_anisotropy": 1.863489}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 113}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:14.651000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:14.714000"}, "cpu_time": 0.07, "wall_time": 0.07}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_ricc2_nh3_f12_ricc2.json b/turbomoleio/testfiles/integration/logs_json/ridft_ricc2_nh3_f12_ricc2.json index 0b8480e..f588903 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_ricc2_nh3_f12_ricc2.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_ricc2_nh3_f12_ricc2.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "Ricc2Output", "@version": "1.2.0", "mp2": {"@module": "turbomoleio.output.data", "@class": "MP2Results", "@version": "1.2.0", "energy": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:38.437000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:38.843000"}, "cpu_time": 0.41, "wall_time": 0.41}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ricc2"}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "Ricc2Output", "@version": "1.4.0", "mp2": {"@module": "turbomoleio.output.data", "@class": "MP2Results", "@version": "1.4.0", "energy": null}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:15.924000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:16.416000"}, "cpu_time": 0.5, "wall_time": 0.51}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ricc2"}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_ricc2_nh3_f12_ridft.json b/turbomoleio/testfiles/integration/logs_json/ridft_ricc2_nh3_f12_ridft.json index ff8c5e1..4ed4700 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_ricc2_nh3_f12_ridft.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_ricc2_nh3_f12_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": null, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": true}, "spherical_gridsize": null, "gridpoints": null, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-55.944203644478, -56.09296724947, -56.123742432567, -56.12894064406, -56.129452063157, -56.1295202463, -56.129533294878, -56.129536263403, -56.129536895238, -56.129537006464, -56.129537024946, -56.129537027893, -56.129537028379], "first_index": 1, "n_steps": 13, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, 0.5, 0.55, 0.6, 0.65, 0.5], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.12953702838, "kinetic_energy": 56.05269096897, "potential_energy": -112.18222799735, "virial_theorem": 1.99863091585, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, -0.0, -0.765791], "dipole_norm": 0.7658, "quadrupole_tensor": [[-4.570747, 0.0, 0.0], [0.0, -4.570747, 0.0], [0.0, 0.0, -6.362764]], "quadrupole_trace": -15.504258, "quadrupole_anisotropy": 1.792017}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 131}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:38.301000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:38.347000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": null, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": true}, "spherical_gridsize": null, "gridpoints": null, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-55.944203644478, -56.09296724947, -56.123742432567, -56.12894064406, -56.129452063157, -56.1295202463, -56.129533294878, -56.129536263403, -56.129536895239, -56.129537006464, -56.129537024946, -56.129537027893, -56.129537028379], "first_index": 1, "n_steps": 13, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, 0.5, 0.55, 0.6, 0.65, 0.5], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.12953702838, "kinetic_energy": 56.05269096897, "potential_energy": -112.18222799735, "virial_theorem": 1.99863091585, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, -0.0, -0.765791], "dipole_norm": 0.7658, "quadrupole_tensor": [[-4.570747, -0.0, 0.0], [-0.0, -4.570747, -0.0], [0.0, -0.0, -6.362764]], "quadrupole_trace": -15.504258, "quadrupole_anisotropy": 1.792017}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 131}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:15.605000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:15.680000"}, "cpu_time": 0.08, "wall_time": 0.09}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_h2o_f12*_ridft.json b/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_h2o_f12*_ridft.json index d4082e6..f2f8509 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_h2o_f12*_ridft.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_h2o_f12*_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": null, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": true}, "spherical_gridsize": null, "gridpoints": null, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-75.73882119556, -75.912196147284, -75.934086191718, -75.937835135783, -75.938214760102, -75.938264617806, -75.938272773313, -75.938274282493, -75.938274553218, -75.93827459695, -75.938274603702, -75.93827460475, -75.938274604917], "first_index": 1, "n_steps": 13, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, 0.5, 0.55, 0.6, 0.65, 0.5], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -75.93827460492, "kinetic_energy": 75.93468073736, "potential_energy": -151.87295534228, "virial_theorem": 1.99995267383, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, 0.888506], "dipole_norm": 0.8885, "quadrupole_tensor": [[-3.145451, -0.0, 0.0], [-0.0, -5.294686, 0.0], [0.0, 0.0, -4.310546]], "quadrupole_trace": -12.750684, "quadrupole_anisotropy": 1.863489}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 113}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:39.109000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:39.147000"}, "cpu_time": 0.04, "wall_time": 0.04}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": null, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": true}, "spherical_gridsize": null, "gridpoints": null, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-75.73882119556, -75.912196147284, -75.934086191718, -75.937835135782, -75.938214760102, -75.938264617806, -75.938272773313, -75.938274282493, -75.938274553218, -75.93827459695, -75.938274603702, -75.93827460475, -75.938274604917], "first_index": 1, "n_steps": 13, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, 0.5, 0.55, 0.6, 0.65, 0.5], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -75.93827460492, "kinetic_energy": 75.93468073736, "potential_energy": -151.87295534228, "virial_theorem": 1.99995267383, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, 0.888506], "dipole_norm": 0.8885, "quadrupole_tensor": [[-3.145451, 0.0, 0.0], [0.0, -5.294686, -0.0], [0.0, -0.0, -4.310546]], "quadrupole_trace": -12.750684, "quadrupole_anisotropy": 1.863489}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 113}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:16.703000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:16.767000"}, "cpu_time": 0.07, "wall_time": 0.07}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_h2o_f12*_rimp2.json b/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_h2o_f12*_rimp2.json index 083f3e8..4f29970 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_h2o_f12*_rimp2.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_h2o_f12*_rimp2.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "Ricc2Output", "@version": "1.2.0", "mp2": {"@module": "turbomoleio.output.data", "@class": "MP2Results", "@version": "1.2.0", "energy": -76.1252418683}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:39.315000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:39.387000"}, "cpu_time": 0.09, "wall_time": 0.09}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ricc2"}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "Ricc2Output", "@version": "1.4.0", "mp2": {"@module": "turbomoleio.output.data", "@class": "MP2Results", "@version": "1.4.0", "energy": -76.1252418683}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:17.009000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:17.109000"}, "cpu_time": 0.11, "wall_time": 0.11}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ricc2"}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_h2o_std_ridft.json b/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_h2o_std_ridft.json index e61d7e4..626452c 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_h2o_std_ridft.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_h2o_std_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": null, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": true}, "spherical_gridsize": null, "gridpoints": null, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-75.73882119556, -75.912196147284, -75.934086191718, -75.937835135783, -75.938214760102, -75.938264617806, -75.938272773313, -75.938274282493, -75.938274553218, -75.93827459695, -75.938274603702, -75.93827460475, -75.938274604917], "first_index": 1, "n_steps": 13, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, 0.5, 0.55, 0.6, 0.65, 0.5], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -75.93827460492, "kinetic_energy": 75.93468073736, "potential_energy": -151.87295534228, "virial_theorem": 1.99995267383, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, 0.888506], "dipole_norm": 0.8885, "quadrupole_tensor": [[-3.145451, -0.0, 0.0], [-0.0, -5.294686, 0.0], [0.0, 0.0, -4.310546]], "quadrupole_trace": -12.750684, "quadrupole_anisotropy": 1.863489}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 113}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:36.367000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:36.405000"}, "cpu_time": 0.04, "wall_time": 0.04}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": null, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": true}, "spherical_gridsize": null, "gridpoints": null, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-75.73882119556, -75.912196147284, -75.934086191718, -75.937835135782, -75.938214760102, -75.938264617806, -75.938272773313, -75.938274282493, -75.938274553218, -75.93827459695, -75.938274603702, -75.93827460475, -75.938274604917], "first_index": 1, "n_steps": 13, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, 0.5, 0.55, 0.6, 0.65, 0.5], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -75.93827460492, "kinetic_energy": 75.93468073736, "potential_energy": -151.87295534228, "virial_theorem": 1.99995267383, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, 0.0, 0.888506], "dipole_norm": 0.8885, "quadrupole_tensor": [[-3.145451, 0.0, 0.0], [0.0, -5.294686, -0.0], [0.0, -0.0, -4.310546]], "quadrupole_trace": -12.750684, "quadrupole_anisotropy": 1.863489}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [0.0, 0.0, -0.0], "center_of_charge": [0.0, 0.0, 0.09588384], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "O", "species": [{"element": "O", "occu": 1}], "xyz": [0.0, 0.0, -0.06444840784752262], "properties": {}, "label": "O"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.7499151287230262, 0.0, 0.5114913412076659], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"o": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 18, "number_scf_aux_basis_func": 113}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:12.490000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:12.550000"}, "cpu_time": 0.07, "wall_time": 0.07}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.8e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_h2o_std_rimp2.json b/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_h2o_std_rimp2.json index c2db9c1..6c6a55d 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_h2o_std_rimp2.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_h2o_std_rimp2.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "Ricc2Output", "@version": "1.2.0", "mp2": {"@module": "turbomoleio.output.data", "@class": "MP2Results", "@version": "1.2.0", "energy": -76.1252418683}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:36.501000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:36.568000"}, "cpu_time": 0.07, "wall_time": 0.07}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ricc2"}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "Ricc2Output", "@version": "1.4.0", "mp2": {"@module": "turbomoleio.output.data", "@class": "MP2Results", "@version": "1.4.0", "energy": -76.1252418683}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:12.769000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:12.866000"}, "cpu_time": 0.11, "wall_time": 0.11}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ricc2"}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_nh3_adc2_ridft.json b/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_nh3_adc2_ridft.json index cc0b65e..5293402 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_nh3_adc2_ridft.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_nh3_adc2_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": null, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": true}, "spherical_gridsize": null, "gridpoints": null, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-55.944203644478, -56.09296724947, -56.123742432567, -56.12894064406, -56.129452063157, -56.1295202463, -56.129533294878, -56.129536263403, -56.129536895238, -56.129537006464, -56.129537024946, -56.129537027893, -56.129537028379], "first_index": 1, "n_steps": 13, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, 0.5, 0.55, 0.6, 0.65, 0.5], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.12953702838, "kinetic_energy": 56.05269096897, "potential_energy": -112.18222799735, "virial_theorem": 1.99863091585, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, -0.0, -0.765791], "dipole_norm": 0.7658, "quadrupole_tensor": [[-4.570747, 0.0, 0.0], [0.0, -4.570747, 0.0], [0.0, 0.0, -6.362764]], "quadrupole_trace": -15.504258, "quadrupole_anisotropy": 1.792017}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 131}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:37.090000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:37.134000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": null, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": true}, "spherical_gridsize": null, "gridpoints": null, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-55.944203644478, -56.09296724947, -56.123742432567, -56.12894064406, -56.129452063157, -56.1295202463, -56.129533294878, -56.129536263403, -56.129536895239, -56.129537006464, -56.129537024946, -56.129537027893, -56.129537028379], "first_index": 1, "n_steps": 13, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, 0.5, 0.55, 0.6, 0.65, 0.5], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.12953702838, "kinetic_energy": 56.05269096897, "potential_energy": -112.18222799735, "virial_theorem": 1.99863091585, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, -0.0, -0.765791], "dipole_norm": 0.7658, "quadrupole_tensor": [[-4.570747, -0.0, 0.0], [-0.0, -4.570747, -0.0], [0.0, -0.0, -6.362764]], "quadrupole_trace": -15.504258, "quadrupole_anisotropy": 1.792017}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 131}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:13.896000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:13.969000"}, "cpu_time": 0.08, "wall_time": 0.08}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_nh3_f12*_ridft.json b/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_nh3_f12*_ridft.json index 48fce71..8e095bb 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_nh3_f12*_ridft.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_nh3_f12*_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": null, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": true}, "spherical_gridsize": null, "gridpoints": null, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-55.944203644478, -56.09296724947, -56.123742432567, -56.12894064406, -56.129452063157, -56.1295202463, -56.129533294878, -56.129536263403, -56.129536895238, -56.129537006464, -56.129537024946, -56.129537027893, -56.129537028379], "first_index": 1, "n_steps": 13, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, 0.5, 0.55, 0.6, 0.65, 0.5], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.12953702838, "kinetic_energy": 56.05269096897, "potential_energy": -112.18222799735, "virial_theorem": 1.99863091585, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, -0.0, -0.765791], "dipole_norm": 0.7658, "quadrupole_tensor": [[-4.570747, 0.0, 0.0], [0.0, -4.570747, 0.0], [0.0, 0.0, -6.362764]], "quadrupole_trace": -15.504258, "quadrupole_anisotropy": 1.792017}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 131}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:39.580000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:39.624000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": null, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": true}, "spherical_gridsize": null, "gridpoints": null, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-55.944203644478, -56.09296724947, -56.123742432567, -56.12894064406, -56.129452063157, -56.1295202463, -56.129533294878, -56.129536263403, -56.129536895239, -56.129537006464, -56.129537024946, -56.129537027893, -56.129537028379], "first_index": 1, "n_steps": 13, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, 0.5, 0.55, 0.6, 0.65, 0.5], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.12953702838, "kinetic_energy": 56.05269096897, "potential_energy": -112.18222799735, "virial_theorem": 1.99863091585, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, -0.0, -0.765791], "dipole_norm": 0.7658, "quadrupole_tensor": [[-4.570747, -0.0, 0.0], [-0.0, -4.570747, -0.0], [0.0, -0.0, -6.362764]], "quadrupole_trace": -15.504258, "quadrupole_anisotropy": 1.792017}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 131}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:17.424000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:17.497000"}, "cpu_time": 0.08, "wall_time": 0.08}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_nh3_f12*_rimp2.json b/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_nh3_f12*_rimp2.json index ed0c6b9..a4043dc 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_nh3_f12*_rimp2.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_nh3_f12*_rimp2.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "Ricc2Output", "@version": "1.2.0", "mp2": {"@module": "turbomoleio.output.data", "@class": "MP2Results", "@version": "1.2.0", "energy": -56.2942189293}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:39.716000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:39.793000"}, "cpu_time": 0.08, "wall_time": 0.08}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ricc2"}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "Ricc2Output", "@version": "1.4.0", "mp2": {"@module": "turbomoleio.output.data", "@class": "MP2Results", "@version": "1.4.0", "energy": -56.2942189293}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:17.721000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:17.864000"}, "cpu_time": 0.17, "wall_time": 0.17}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ricc2"}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_nh3_std_ridft.json b/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_nh3_std_ridft.json index e590785..3261cb6 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_nh3_std_ridft.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_nh3_std_ridft.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.2.0", "functional": null, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.2.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": true}, "spherical_gridsize": null, "gridpoints": null, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.2.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.2.0", "energies": [-55.944203644478, -56.09296724947, -56.123742432567, -56.12894064406, -56.129452063157, -56.1295202463, -56.129533294878, -56.129536263403, -56.129536895238, -56.129537006464, -56.129537024946, -56.129537027893, -56.129537028379], "first_index": 1, "n_steps": 13, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, 0.5, 0.55, 0.6, 0.65, 0.5], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -56.12953702838, "kinetic_energy": 56.05269096897, "potential_energy": -112.18222799735, "virial_theorem": 1.99863091585, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.2.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, -0.0, -0.765791], "dipole_norm": 0.7658, "quadrupole_tensor": [[-4.570747, 0.0, 0.0], [0.0, -4.570747, 0.0], [0.0, 0.0, -6.362764]], "quadrupole_trace": -15.504258, "quadrupole_anisotropy": 1.792017}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.2.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 131}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:36.711000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:36.756000"}, "cpu_time": 0.05, "wall_time": 0.05}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.2.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.2.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": {"@module": "turbomoleio.output.data", "@class": "DFTData", "@version": "1.4.0", "functional": null, "ri": {"@module": "turbomoleio.output.data", "@class": "RiData", "@version": "1.4.0", "ricore": 500, "marij": false, "rij_memory": 1, "rik": true}, "spherical_gridsize": null, "gridpoints": null, "dispersion_correction": null}, "scf": {"@module": "turbomoleio.output.data", "@class": "ScfData", "@version": "1.4.0", "iterations": {"@module": "turbomoleio.output.data", "@class": "ScfIterationData", "@version": "1.4.0", "energies": [-55.944203644478, -56.09296724947, -56.123742432567, -56.12894064406, -56.129452063157, -56.1295202463, -56.129533294878, -56.129536263403, -56.129536895239, -56.129537006464, -56.129537024946, -56.129537027893, -56.129537028379], "first_index": 1, "n_steps": 13, "dampings": [0.3, 0.25, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, 0.5, 0.55, 0.6, 0.65, 0.5], "converged": true}, "diis": true, "diis_error_vect": "FDS-SDF", "conv_tot_en": 1e-07, "conv_one_e_en": 0.0001, "virtual_orbital_shift_on": true, "virtual_orbital_shift_limit": 0.1, "orbital_characterization": "expanded", "restart_file": "mos", "n_occupied_orbitals": 5}, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -56.12953702838, "kinetic_energy": 56.05269096897, "potential_energy": -112.18222799735, "virial_theorem": 1.99863091585, "wavefunction_norm": 1.0, "coulomb_energy": null, "xc_energy": null, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": {"@module": "turbomoleio.output.data", "@class": "ElectrostaticMomentsData", "@version": "1.4.0", "charge": -0.0, "unrestricted_electrons": null, "dipole_vector": [-0.0, -0.0, -0.765791], "dipole_norm": 0.7658, "quadrupole_tensor": [[-4.570747, -0.0, 0.0], [-0.0, -4.570747, -0.0], [0.0, -0.0, -6.362764]], "quadrupole_trace": -15.504258, "quadrupole_anisotropy": 1.792017}, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [-0.0, 0.0, 0.0], "center_of_charge": [-0.0, 0.0, -0.08907541], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.0, 0.0, 0.06835414842221127], "properties": {}, "label": "N"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [0.9293011495767791, 0.0, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, 0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}, {"name": "H", "species": [{"element": "H", "occu": 1}], "xyz": [-0.46465057478838956, -0.8047984044784159, -0.3166152662034489], "properties": {}, "label": "H"}]}}, "basis": {"@module": "turbomoleio.output.data", "@class": "BasisData", "@version": "1.4.0", "basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "aux_basis_per_specie": {"n": "def-SV(P)", "h": "def-SV(P)"}, "number_scf_basis_func": 20, "number_scf_aux_basis_func": 131}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:13.174000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:13.250000"}, "cpu_time": 0.08, "wall_time": 0.09}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ridft"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": {"@module": "turbomoleio.output.data", "@class": "IntegralData", "@version": "1.4.0", "integral_neglect_threshold": 1.6e-10, "thize": 1e-05, "thime": 5}, "smearing": null, "symmetry": {"@module": "turbomoleio.output.data", "@class": "SymmetryData", "@version": "1.4.0", "symbol": "c1", "n_reps": 1, "reps": ["a"]}, "periodicity": null} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_nh3_std_rimp2.json b/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_nh3_std_rimp2.json index e5e37a9..84faace 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_nh3_std_rimp2.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_rimp2_nh3_std_rimp2.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "Ricc2Output", "@version": "1.2.0", "mp2": {"@module": "turbomoleio.output.data", "@class": "MP2Results", "@version": "1.2.0", "energy": -56.2942189293}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:36.868000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:36.944000"}, "cpu_time": 0.08, "wall_time": 0.08}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "ricc2"}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "Ricc2Output", "@version": "1.4.0", "mp2": {"@module": "turbomoleio.output.data", "@class": "MP2Results", "@version": "1.4.0", "energy": -56.2942189293}, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:13.459000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:13.581000"}, "cpu_time": 0.13, "wall_time": 0.13}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "ricc2"}} \ No newline at end of file diff --git a/turbomoleio/testfiles/integration/logs_json/ridft_riper_graphene_std_riper.json b/turbomoleio/testfiles/integration/logs_json/ridft_riper_graphene_std_riper.json index 7192705..c87b4c9 100644 --- a/turbomoleio/testfiles/integration/logs_json/ridft_riper_graphene_std_riper.json +++ b/turbomoleio/testfiles/integration/logs_json/ridft_riper_graphene_std_riper.json @@ -1 +1 @@ -{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.2.0", "dft": null, "scf": null, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.2.0", "total_energy": -75.9496103721, "kinetic_energy": 75.2227681736, "potential_energy": null, "virial_theorem": null, "wavefunction_norm": null, "coulomb_energy": -140.263984554, "xc_energy": -10.9083939917, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": null, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.2.0", "center_of_mass": [1.16615753, 2.01984413, 0.5], "center_of_charge": [1.16615753, 2.01984413, 0.5], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.1167088436119998e-08, 1.4251406459935192, 0.2645886054515], "properties": {}}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.2342080048567237, 0.7125703256426458, 0.2645886054515], "properties": {}}]}}, "basis": null, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.2.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:39.954000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2022-02-18 13:28:51.089000"}, "cpu_time": 11.12, "wall_time": 11.14}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.2.0", "version": "7.5.1", "build": null, "executable": "riper"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.2.0", "unrestricted": false, "s2": null}, "integral": null, "smearing": null, "symmetry": null, "periodicity": {"@module": "turbomoleio.output.data", "@class": "PeriodicityData", "@version": "1.2.0", "periodicity": 2, "lattice_params": [2.4684160308805354, 2.4684160308805354, 120.0], "shortest_interatomic_distance": 1.425127146682869, "direct_space_vectors": [[2.4684160308805354, 0.0, 0.0], [-1.2342080471909005, 2.137710971636165, 0.0]], "reciprocal_space_vectors": [[2.545432063677638, 1.4696059353594344, -0.0], [0.0, 2.939211795129824, -0.0]]}} \ No newline at end of file +{"@module": "turbomoleio.output.files", "@class": "ScfOutput", "@version": "1.4.0", "dft": null, "scf": null, "energies": {"@module": "turbomoleio.output.data", "@class": "ScfEnergiesData", "@version": "1.4.0", "total_energy": -75.9496103721, "kinetic_energy": 75.2227681736, "potential_energy": null, "virial_theorem": null, "wavefunction_norm": null, "coulomb_energy": -140.263984554, "xc_energy": -10.9083939917, "ts_energy": null, "free_energy": null, "sigma0_energy": null}, "electrostatic": null, "geometry": {"@module": "turbomoleio.output.data", "@class": "GeometryData", "@version": "1.4.0", "center_of_mass": [1.16615753, 2.01984413, 0.5], "center_of_charge": [1.16615753, 2.01984413, 0.5], "molecule": {"@module": "pymatgen.core.structure", "@class": "Molecule", "charge": 0.0, "spin_multiplicity": 1, "sites": [{"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [-2.1167088436119998e-08, 1.4251406459935192, 0.2645886054515], "properties": {}, "label": "C"}, {"name": "C", "species": [{"element": "C", "occu": 1}], "xyz": [1.2342080048567237, 0.7125703256426458, 0.2645886054515], "properties": {}, "label": "C"}]}}, "basis": null, "run": {"@module": "turbomoleio.output.data", "@class": "RunData", "@version": "1.4.0", "host": "fedora", "start_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:18.150000"}, "end_time": {"@module": "datetime", "@class": "datetime", "string": "2024-02-22 17:05:41.131000"}, "cpu_time": 22.91, "wall_time": 22.99}, "tm": {"@module": "turbomoleio.output.data", "@class": "TurbomoleData", "@version": "1.4.0", "version": "7.7.1", "build": null, "executable": "riper"}, "cosmo": null, "spin": {"@module": "turbomoleio.output.data", "@class": "SpinData", "@version": "1.4.0", "unrestricted": false, "s2": null}, "integral": null, "smearing": null, "symmetry": null, "periodicity": {"@module": "turbomoleio.output.data", "@class": "PeriodicityData", "@version": "1.4.0", "periodicity": 2, "lattice_params": [2.4684160308805354, 2.4684160308805354, 120.0], "shortest_interatomic_distance": 1.425127146682869, "direct_space_vectors": [[2.4684160308805354, 0.0, 0.0], [-1.2342080471909005, 2.137710971636165, 0.0]], "reciprocal_space_vectors": [[2.545432063677638, 1.4696059353594344, -0.0], [0.0, 2.939211795129824, -0.0]]}} \ No newline at end of file