From 4e1e9bf1844545ef24b87bee1a5620324fa59776 Mon Sep 17 00:00:00 2001 From: David Waroquiers Date: Thu, 14 Mar 2024 09:17:00 +0100 Subject: [PATCH] Added unit tests. Reached 100% coverage for unit tests. When using no cover, usually a small explanation of why it is disabled for coverage is provided. For testing the testing framework (in particular, the run_itest function), nothing is tested on dryrun or generation capabilities. --- src/turbomoleio/testing/__init__.py | 6 +- .../integration/control/testing_dscf_h2o_std | 62 ++ .../testing_ridft_egrad_statpt_h2o_ex_irrep | 74 ++ .../control/testing_ridft_escf_h2o_std | 76 ++ .../energy/testing_dscf_h2o_std_dscf.json | 1 + ...ridft_egrad_statpt_h2o_ex_irrep_egrad.json | 1 + ...ridft_egrad_statpt_h2o_ex_irrep_ridft.json | 1 + ...idft_egrad_statpt_h2o_ex_irrep_statpt.json | 1 + .../testing_ridft_escf_h2o_std_escf.json | 1 + .../testing_ridft_escf_h2o_std_ridft.json | 1 + ...ridft_egrad_statpt_h2o_ex_irrep_egrad.json | 1 + ...idft_egrad_statpt_h2o_ex_irrep_statpt.json | 1 + .../logs_json/testing_dscf_h2o_std_dscf.json | 1 + ...ridft_egrad_statpt_h2o_ex_irrep_egrad.json | 1 + ...ridft_egrad_statpt_h2o_ex_irrep_ridft.json | 1 + ...idft_egrad_statpt_h2o_ex_irrep_statpt.json | 1 + .../testing_ridft_escf_h2o_std_escf.json | 1 + .../testing_ridft_escf_h2o_std_ridft.json | 1 + .../define/control | 74 ++ .../outputs/egrad/auxbasis | 48 ++ .../outputs/egrad/basis | 35 + .../outputs/egrad/control | 84 +++ .../outputs/egrad/coord | 30 + .../outputs/egrad/dipl_a1 | 16 + .../outputs/egrad/egrad_stdout | 658 ++++++++++++++++++ .../outputs/egrad/energy | 3 + .../outputs/egrad/exspectrum | 3 + .../outputs/egrad/gradient | 9 + .../outputs/egrad/moments | 3 + .../outputs/egrad/mos | 65 ++ .../outputs/egrad/sing_a1 | 16 + .../outputs/egrad/statistics | 160 +++++ .../outputs/eiger/egrad_eiger_output | 49 ++ .../outputs/eiger/ridft_eiger_output | 49 ++ .../outputs/eiger/statpt_eiger_output | 49 ++ .../outputs/ridft/auxbasis | 48 ++ .../outputs/ridft/basis | 35 + .../outputs/ridft/control | 83 +++ .../outputs/ridft/coord | 30 + .../outputs/ridft/energy | 3 + .../outputs/ridft/mos | 65 ++ .../outputs/ridft/ridft_stdout | 498 +++++++++++++ .../outputs/ridft/statistics | 147 ++++ .../outputs/statpt/auxbasis | 48 ++ .../outputs/statpt/basis | 35 + .../outputs/statpt/control | 86 +++ .../outputs/statpt/coord | 30 + .../outputs/statpt/dipl_a1 | 16 + .../outputs/statpt/energy | 3 + .../outputs/statpt/exspectrum | 3 + .../outputs/statpt/gradient | 9 + .../outputs/statpt/hessapprox | 3 + .../outputs/statpt/moments | 3 + .../outputs/statpt/mos | 65 ++ .../outputs/statpt/not.converged | 10 + .../outputs/statpt/optinfo | 22 + .../outputs/statpt/sing_a1 | 16 + .../outputs/statpt/statistics | 160 +++++ .../outputs/statpt/statpt_stdout | 123 ++++ tests/test_testing.py | 310 ++++++++- 60 files changed, 3427 insertions(+), 7 deletions(-) create mode 100644 tests/test_data/integration/control/testing_dscf_h2o_std create mode 100644 tests/test_data/integration/control/testing_ridft_egrad_statpt_h2o_ex_irrep create mode 100644 tests/test_data/integration/control/testing_ridft_escf_h2o_std create mode 100644 tests/test_data/integration/energy/testing_dscf_h2o_std_dscf.json create mode 100644 tests/test_data/integration/energy/testing_ridft_egrad_statpt_h2o_ex_irrep_egrad.json create mode 100644 tests/test_data/integration/energy/testing_ridft_egrad_statpt_h2o_ex_irrep_ridft.json create mode 100644 tests/test_data/integration/energy/testing_ridft_egrad_statpt_h2o_ex_irrep_statpt.json create mode 100644 tests/test_data/integration/energy/testing_ridft_escf_h2o_std_escf.json create mode 100644 tests/test_data/integration/energy/testing_ridft_escf_h2o_std_ridft.json create mode 100644 tests/test_data/integration/gradient/testing_ridft_egrad_statpt_h2o_ex_irrep_egrad.json create mode 100644 tests/test_data/integration/gradient/testing_ridft_egrad_statpt_h2o_ex_irrep_statpt.json create mode 100644 tests/test_data/integration/logs_json/testing_dscf_h2o_std_dscf.json create mode 100644 tests/test_data/integration/logs_json/testing_ridft_egrad_statpt_h2o_ex_irrep_egrad.json create mode 100644 tests/test_data/integration/logs_json/testing_ridft_egrad_statpt_h2o_ex_irrep_ridft.json create mode 100644 tests/test_data/integration/logs_json/testing_ridft_egrad_statpt_h2o_ex_irrep_statpt.json create mode 100644 tests/test_data/integration/logs_json/testing_ridft_escf_h2o_std_escf.json create mode 100644 tests/test_data/integration/logs_json/testing_ridft_escf_h2o_std_ridft.json create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/define/control create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/auxbasis create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/basis create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/control create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/coord create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/dipl_a1 create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/egrad_stdout create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/energy create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/exspectrum create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/gradient create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/moments create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/mos create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/sing_a1 create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/statistics create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/eiger/egrad_eiger_output create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/eiger/ridft_eiger_output create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/eiger/statpt_eiger_output create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/auxbasis create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/basis create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/control create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/coord create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/energy create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/mos create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/ridft_stdout create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/statistics create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/auxbasis create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/basis create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/control create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/coord create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/dipl_a1 create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/energy create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/exspectrum create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/gradient create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/hessapprox create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/moments create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/mos create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/not.converged create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/optinfo create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/sing_a1 create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/statistics create mode 100644 tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/statpt_stdout diff --git a/src/turbomoleio/testing/__init__.py b/src/turbomoleio/testing/__init__.py index b7fa2dd6..046f7d09 100644 --- a/src/turbomoleio/testing/__init__.py +++ b/src/turbomoleio/testing/__init__.py @@ -924,10 +924,10 @@ def run_itest( ) ) - if out_parser: + if out_parser: # pragma: no branch # for jobex the outputs are not in the stdout but in # the job.last file. - if executable == "jobex": + if executable == "jobex": # pragma: no cover out = out_parser.from_file("job.last").as_dict() else: out = out_parser.from_string(program_std_out).as_dict() @@ -963,7 +963,7 @@ def run_itest( / "energy" / "{}_{}.json".format(control_reference_filename, executable) ) - if opt_generate_ref: + if opt_generate_ref: # pragma: no cover dumpfn(e, e_ref_path) e_ref = loadfn(e_ref_path) if opt_dryrun: # pragma: no cover diff --git a/tests/test_data/integration/control/testing_dscf_h2o_std b/tests/test_data/integration/control/testing_dscf_h2o_std new file mode 100644 index 00000000..9c3234b5 --- /dev/null +++ b/tests/test_data/integration/control/testing_dscf_h2o_std @@ -0,0 +1,62 @@ +$title +dscf +$symmetry c1 +$user-defined bonds file=coord +$coord file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +o 1 \ + basis =o def-SV(P) +h 2-3 \ + basis =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1-5 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$dft + functional b-p + gridsize m3 +$scfconv 7 +$rundimensions + natoms=3 + nbf(CAO)=19 + nbf(AO)=18 +$last step define +$end diff --git a/tests/test_data/integration/control/testing_ridft_egrad_statpt_h2o_ex_irrep b/tests/test_data/integration/control/testing_ridft_egrad_statpt_h2o_ex_irrep new file mode 100644 index 00000000..1e16dfe8 --- /dev/null +++ b/tests/test_data/integration/control/testing_ridft_egrad_statpt_h2o_ex_irrep @@ -0,0 +1,74 @@ +$title +ridft_escf +$symmetry c2v +$redundant file=coord +$user-defined bonds file=coord +$coord file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms +o 1 \ + basis =o def-SV(P) \ + jbas =o def-SV(P) +h 2-3 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a1 1-3 ( 2 ) + b1 1 ( 2 ) + b2 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfinstab rpas +$soes + a1 1 +$denconv 1d-7 +$dft + functional b-p + gridsize m3 +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=3 + nbf(CAO)=19 + nbf(AO)=18 +$last step define +$end diff --git a/tests/test_data/integration/control/testing_ridft_escf_h2o_std b/tests/test_data/integration/control/testing_ridft_escf_h2o_std new file mode 100644 index 00000000..5d1bfe98 --- /dev/null +++ b/tests/test_data/integration/control/testing_ridft_escf_h2o_std @@ -0,0 +1,76 @@ +$title +ridft_escf +$symmetry c2v +$user-defined bonds file=coord +$coord file=coord +$intdef file=coord +$optimize + internal on + redundant off + cartesian off + global off + basis off +$atoms +o 1 \ + basis =o def-SV(P) \ + jbas =o def-SV(P) +h 2-3 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a1 1-3 ( 2 ) + b1 1 ( 2 ) + b2 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfinstab rpas +$soes + a1 12 + a2 9 + b1 12 + b2 12 +$denconv 1d-7 +$dft + functional b-p + gridsize m3 +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=3 + nbf(CAO)=19 + nbf(AO)=18 +$last step define +$end diff --git a/tests/test_data/integration/energy/testing_dscf_h2o_std_dscf.json b/tests/test_data/integration/energy/testing_dscf_h2o_std_dscf.json new file mode 100644 index 00000000..59bb095e --- /dev/null +++ b/tests/test_data/integration/energy/testing_dscf_h2o_std_dscf.json @@ -0,0 +1 @@ +{"@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/tests/test_data/integration/energy/testing_ridft_egrad_statpt_h2o_ex_irrep_egrad.json b/tests/test_data/integration/energy/testing_ridft_egrad_statpt_h2o_ex_irrep_egrad.json new file mode 100644 index 00000000..c8516d31 --- /dev/null +++ b/tests/test_data/integration/energy/testing_ridft_egrad_statpt_h2o_ex_irrep_egrad.json @@ -0,0 +1 @@ +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.5.0", "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/tests/test_data/integration/energy/testing_ridft_egrad_statpt_h2o_ex_irrep_ridft.json b/tests/test_data/integration/energy/testing_ridft_egrad_statpt_h2o_ex_irrep_ridft.json new file mode 100644 index 00000000..c437942e --- /dev/null +++ b/tests/test_data/integration/energy/testing_ridft_egrad_statpt_h2o_ex_irrep_ridft.json @@ -0,0 +1 @@ +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.5.0", "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/tests/test_data/integration/energy/testing_ridft_egrad_statpt_h2o_ex_irrep_statpt.json b/tests/test_data/integration/energy/testing_ridft_egrad_statpt_h2o_ex_irrep_statpt.json new file mode 100644 index 00000000..c8516d31 --- /dev/null +++ b/tests/test_data/integration/energy/testing_ridft_egrad_statpt_h2o_ex_irrep_statpt.json @@ -0,0 +1 @@ +{"@module": "turbomoleio.core.control", "@class": "Energy", "@version": "1.5.0", "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/tests/test_data/integration/energy/testing_ridft_escf_h2o_std_escf.json b/tests/test_data/integration/energy/testing_ridft_escf_h2o_std_escf.json new file mode 100644 index 00000000..5cd8499d --- /dev/null +++ b/tests/test_data/integration/energy/testing_ridft_escf_h2o_std_escf.json @@ -0,0 +1 @@ +{"@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/tests/test_data/integration/energy/testing_ridft_escf_h2o_std_ridft.json b/tests/test_data/integration/energy/testing_ridft_escf_h2o_std_ridft.json new file mode 100644 index 00000000..5cd8499d --- /dev/null +++ b/tests/test_data/integration/energy/testing_ridft_escf_h2o_std_ridft.json @@ -0,0 +1 @@ +{"@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/tests/test_data/integration/gradient/testing_ridft_egrad_statpt_h2o_ex_irrep_egrad.json b/tests/test_data/integration/gradient/testing_ridft_egrad_statpt_h2o_ex_irrep_egrad.json new file mode 100644 index 00000000..5894cb17 --- /dev/null +++ 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-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/tests/test_data/integration/logs_json/testing_ridft_escf_h2o_std_ridft.json b/tests/test_data/integration/logs_json/testing_ridft_escf_h2o_std_ridft.json new file mode 100644 index 00000000..4c08659c --- /dev/null +++ b/tests/test_data/integration/logs_json/testing_ridft_escf_h2o_std_ridft.json @@ -0,0 +1 @@ +{"@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/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/define/control b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/define/control new file mode 100644 index 00000000..1e16dfe8 --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/define/control @@ -0,0 +1,74 @@ +$title +ridft_escf +$symmetry c2v +$redundant file=coord +$user-defined bonds file=coord +$coord file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms +o 1 \ + basis =o def-SV(P) \ + jbas =o def-SV(P) +h 2-3 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a1 1-3 ( 2 ) + b1 1 ( 2 ) + b2 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfinstab rpas +$soes + a1 1 +$denconv 1d-7 +$dft + functional b-p + gridsize m3 +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=3 + nbf(CAO)=19 + nbf(AO)=18 +$last step define +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/auxbasis b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/auxbasis new file mode 100644 index 00000000..95e3afea --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/auxbasis @@ -0,0 +1,48 @@ +$jbas +* +o def-SV(P) +# o (8s3p3d1f) / [6s3p3d1f] {311111/111/111/1} +* + 3 s + 896.10357000 0.59760749700 + 269.72523200 1.5358077900 + 85.615077000 4.0470231300 + 1 s + 28.445035000 3.4984208300 + 1 s + 9.8069810000 -0.24387498700E-01 + 1 s + 3.4747220000 0.32147717800 + 1 s + 1.2519210000 1.1625987000 + 1 s + 0.45361300000 0.25268306900 + 1 p + 0.61470886295 -0.85578439300E-01 + 1 p + 1.4753012711 0.41799959400E-01 + 1 p + 3.6956296840 -0.58551078600E-01 + 1 d + 7.6526720000 0.88298462700E-01 + 1 d + 2.2178680000 0.11926244900 + 1 d + 0.68233700000 0.44873891700E-01 + 1 f + 2.1917808219 1.0000000000 +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/basis b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/basis new file mode 100644 index 00000000..0f3cddc6 --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/basis @@ -0,0 +1,35 @@ +$basis +* +o def-SV(P) +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/control b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/control new file mode 100644 index 00000000..55d6917c --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/control @@ -0,0 +1,84 @@ +$title +ridft_escf +$symmetry c2v +$redundant file=coord +$user-defined bonds file=coord +$coord file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms +o 1 \ + basis =o def-SV(P) \ + jbas =o def-SV(P) +h 2-3 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a1 1-3 ( 2 ) + b1 1 ( 2 ) + b2 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfinstab rpas +$soes + a1 1 +$denconv 1d-7 +$dft + functional b-p + gridsize m3 +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=3 + nbf(CAO)=19 + nbf(AO)=18 +$last step egrad +$orbital_max_rnorm 0.49244011648663E-06 +$last SCF energy change = -76.343006 +$subenergy Etot E1 Ej Ex Ec En +-76.34300618267 -123.2287306287 46.94578611046 -9.000339707816 -.3668767301963 9.307154773577 +$charge from egrad + -0.000 (not to be modified here) +$dipole from egrad + x -0.00000000000000 y 0.00000000000000 z -0.38033796487586 a.u. + | dipole | = 0.9667299859 debye +$last excitation energy change= 0.35630464 +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/coord b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/coord new file mode 100644 index 00000000..1ae40116 --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/coord @@ -0,0 +1,30 @@ +# RCS ################################################################ +# $Id: h2o,v 1.1 1992/04/14 15:03:13 chi Exp $ +# $Log: h2o,v $ +# Revision 1.1 1992/04/14 15:03:13 chi +# Initial revision +# +# RCS ################################################################ +$coord natoms= 3 + 0.00000000000000 0.00000000000000 -0.72557892405437 o + 1.41713420892173 0.00000000000000 0.36278946202719 h + -1.41713420892173 0.00000000000000 0.36278946202719 h +$intdef +# definitions of internal coordinates + 1 k 1.0000000000000 stre 2 1 val= 1.78685 + 2 k 1.0000000000000 bend 2 3 1 val= 104.95100 +$redundant + number_of_atoms 3 + degrees_of_freedom 2 + internal_coordinates 2 + frozen_coordinates 0 +# definitions of redundant internals + 1 k 1.0000000000000 stre 1 2 val= 1.78685 + 2 k 1.0000000000000 bend 3 2 1 val= 104.95100 + 2 non zero eigenvalues of BmBt + 1 2.360224921 1 0 + 1 + 2 0.796203512 2 0 + 2 +$user-defined bonds +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/dipl_a1 b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/dipl_a1 new file mode 100644 index 00000000..74c50874 --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/dipl_a1 @@ -0,0 +1,16 @@ +$title +ridft_escf +$symmetry c2v +$tensor space dimension 24 +$scfinstab polly +$current subspace dimension 1 +$current iteration converged +$eigenpairs + 1 eigenvalue = 0.0000000000000000D+00 +-.60291254523470D-03-.10961269924483D-020.21034793368039D-02-.57887683602799D-03 +0.15333593198174D-030.69613779312551D-04-.16099791369839D-01-.67388665234688D-02 +-.19822932856594D-01-.20367127295146D-01-.20830535895840D-02-.97377770766411D-03 +-.21921250802266D+00-.37923748297394D-010.82886891052814D-010.13809054080121D-01 +0.45203481893689D-010.12578688814594D-020.12915506059084D+00-.72631749607622D-01 +-.31280249380567D-010.14761838002602D-010.75230322703553D-010.38261362619296D-01 +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/egrad_stdout b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/egrad_stdout new file mode 100644 index 00000000..b97757ce --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/egrad_stdout @@ -0,0 +1,658 @@ + + egrad (fedora) : TURBOMOLE rev. V7-7-1 compiled 3 Feb 2023 at 10:13:59 + Copyright (C) 2023 TURBOMOLE GmbH, Karlsruhe + + + 2024-03-14 08:39:12.729 + + + + + e g r a d + + TURBOMOLE GmbH + + + integral direct evaluation of excited state + and polarizability gradients + and first-order nonadiabatic couplings + + + + references (see also programs escf, dscf and ridft) + + review + F. Furche and D. Rappoport, + "Density functional methods for excited states: + equilibrium structure and electronic spectra", + ch. III of "Computational Photochemistry", ed. by + M. Olivucci, vol. 16 of "Theoretical and Computational + Chemistry", Elsevier, Amsterdam, 2005. + + nonorthonormal Krylov space methods + F. Furche, B. T. Krull, B. D. Nguyen, J. Kwon, + J. Chem. Phys. 144 (2016), 174105. + + RI-J method + D. Rappoport and F. Furche, + J. Chem. Phys. 122 (2005), 064105. + + Lagrangian method, implementation, benchmarks + F. Furche and R. Ahlrichs, + J. Chem. Phys. 117 (2002), 7433; + J. Chem. Phys. 121 (2004), 12772 (E). + + Polarizability derivatives, Raman intensities + D. Rappoport and F. Furche, + J. Chem. Phys. 126 (2007), 201104. + + First-order nonadiabatic couplings + R. Send and F. Furche, + J. Chem. Phys. 132 (2010), 044107. + + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.72557892 o 8.000 0 + 1.41713421 0.00000000 0.36278946 h 1.000 0 + -1.41713421 0.00000000 0.36278946 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 -0.60378908 + center of nuclear charge: 0.00000000 0.00000000 -0.50790525 + + ************************************************************************* + ridft_escf + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def-SV(P) [3s2p1d|7s4p1d] + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 3 32 18 + --------------------------------------------------------------------------- + + total number of primitive shells : 16 + total number of contracted shells : 10 + total number of cartesian basis functions : 19 + total number of SCF-basis functions : 18 + + + residuum convergence criterium : 0.10E-04 + + + integral neglect threshold : 0.33E-10 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RPA SINGLET-EXCITATION-CALCULATION + + FOUND DFT-FLAG ! + + + FOUND RI-J FLAG ! + + + AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 39 37 def-SV(P) [6s3p3d1f|8s3p3d1f] + h 2 10 5 def-SV(P) [2s1p|4s2p] + --------------------------------------------------------------------------- + total: 3 59 47 + --------------------------------------------------------------------------- + + total number of primitive shells : 21 + total number of contracted shells : 19 + total number of cartesian basis functions : 53 + total number of SCF-basis functions : 47 + + + symmetry group of the molecule : c2v + + the group has the following generators : + c2(z) + mirror plane sigma(xz) + + 4 symmetry operations found + + there are 4 real representations : a1 a2 b1 b2 + + maximum number of shells which are related by symmetry : 2 + + IRREP of excited state : a1 + + + determining totally symmetric integral contributions + - equivalent to irreducible tensor elements - + which can be formed within each triple of representations : + + representation triple contributions + + a1 a1 a1 1 + a2 a2 a1 1 + b1 b1 a1 1 + b2 b2 a1 1 + + mo occupation : + irrep mo's occupied + a1 9 3 + a2 1 0 + b1 5 1 + b2 3 1 + + number of basis functions : 18 + number of occupied orbitals : 5 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + maximum batchsize : 100 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + ---------------------- + RI - INFORMATION + ---------------------- + + biggest AO integral is expected to be 4.776656448 + + Threshold for integral neglect (rithr2): 0.33E-10 + Threshold for integral neglect (rithr1): 0.33E-10 + + Contributions to RI integral batches: + neglected integral batches: 16 + direct contribution: 0 + memory contribution: 39 + Core memory available (ricore) 500 MiB + Core memory needed for (P|Q) and Cholesky 1 MiB + Core memory used for integrals 1 MiB + + **************************************** + Memory allocated for RIDFT 1 MiB + **************************************** + + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + preparing DFT numerical integration .... + Overall gridpoints after grid construction = 1098 + + Calculating ground state density on molecular grid + + Integral of ground state density: N = 9.999336695654959 + + + + number of non-frozen orbitals : 18 + number of non-frozen occupied orbitals : 5 + + + + ------------------- + excitation vector + ------------------- + + + dimension of super-tensorspace: 1 + + IRREP tensor space dimension number of roots + + a1 24 1 + + maximum number of Davidson iterations set to 35 + + + machine precision: 2.22D-16 + + + logfile sing_a1 will be constructed + + + + + Nonorthonormal Krylov Space Iteration + + + total number of roots to be determined: 1 + + + maximum core memory set to 500 MB, + corresponding to 151353 vectors in CAO basis + + + maximum number of simultaneously treated vectors (including degeneracy): 2 + + + Iteration IRREP Converged Max. Euclidean + roots residual norm + + 1 a1 0 1.171207678382341D-01 + + 2 a1 0 2.842384421661671D-02 + + 3 a1 0 2.048234724753847D-03 + + 4 a1 0 3.443920881340498D-04 + + 5 a1 0 2.432028598166631D-05 + + 6 a1 1 4.927959260747763D-07 + + + converged! + + + Switching to fine grid + + preparing DFT numerical integration .... + Overall gridpoints after grid construction = 3891 + + Calculating ground state density on molecular grid + + Integral of ground state density: N = 9.999998376409351 + + + + Iteration IRREP Converged Max. Euclidean + roots residual norm + + 7 a1 0 1.463320876840829D-04 + + + NOTE: Residual norms are larger than 1.00D-05 due to mgrid option! + + Eigenpairs written on logfile sing_a1 + + + + IRREP Vector Eigenvalue Euclidean residual norm + + a1 1 1.269529936162997D-01 1.463320876840829D-04 + + + + + + + Selection rules for point group c2v + + + Subduction with respect to c2v : + + Polar vector representation: a1, b1, b2 + + Axial vector representation: a2, b1, b2 + + Symmetric second rank tensor representation: a1, a2, b1, b2 + + + + + Ground state + + + Total energy: -76.34300618267000 + + Charge: + + elec nuc total + + -10.000000 10.000000 0.000000 + + + Electric dipole moment: + + elec nuc total + + x 0.000000 0.000000 0.000000 Norm: 0.833024 + y 0.000000 0.000000 0.000000 + z 5.912076 -5.079052 0.833024 Norm / debye: 2.117351 + + + Electric quadrupole moment: + + elec nuc total + + xx -7.255308 4.016539 -3.238769 + yy -5.263827 0.000000 -5.263827 1/3*trace: -4.613667 + zz -9.813357 4.474951 -5.338406 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 Anisotropy: 2.063359 + yz 0.000000 0.000000 0.000000 + + + + ============================================================================== + + I R R E P a1 + + ============================================================================== + + + Excitation is electric dipole allowed + + Excitation is magnetic dipole forbidden + + Excitation is electric quadrupole allowed + + + + + 1 singlet a1 excitation + + + Total energy: -75.98670154669637 + + Excitation energy: 0.3563046359736282 + + Excitation energy / eV: 9.695546606686031 + + Excitation energy / nm: 127.8775184484896 + + Excitation energy / cm^(-1): 78199.82839700999 + + + Oscillator strength: + + velocity representation: 0.1689240836405561 + + length representation: 0.7848247395696697E-01 + + mixed representation: 0.1151415650189993 + + + Rotatory strength: + + velocity representation: 0.000000000000000 + + velocity rep. / 10^(-40)erg*cm^3: 0.000000000000000 + + length representation: 0.000000000000000 + + length rep. / 10^(-40)erg*cm^3: 0.000000000000000 + + + Dominant contributions: + + occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100 + 3 a1 -8.44 4 a1 0.92 99.2 + + + Change of electron number: + + -0.000000 + + + Electric transition dipole moment (velocity rep.): + + x 0.000000 Norm: 0.843297 + y 0.000000 + z 0.843297 Norm / debye: 2.143464 + + + Electric transition dipole moment (length rep.): + + x 0.000000 Norm: 0.574806 + y 0.000000 + z 0.574806 Norm / debye: 1.461022 + + + Magnetic transition dipole moment / i: + + x 0.000000 Norm: 0.000000 + y 0.000000 + z 0.000000 Norm / Bohr mag.: 0.000000 + + + Electric quadrupole transition moment: + + xx 0.558475 + yy 0.090715 1/3*trace: 0.145396 + zz -0.213002 + xy 0.000000 + xz 0.000000 Anisotropy: 0.673134 + yz 0.000000 + + SUMMARY OF EXCITATION ENERGIES AND DIPOLE OSCILLATOR STRENGTHS (velocity/length): + + ----------------------------------------------------------------------------------------------- + | Exc. | energy (Eh) | energy (eV) | energy (cm-1) | energy (nm) | Osc.(vel) | Osc.(len) | + ----------------------------------------------------------------------------------------------- + | 1 a1 | 0.356305 | 9.69554 | 78199.828 | 127.878 | 0.16892 | 0.07848 | + ----------------------------------------------------------------------------------------------- + Transitions are magnetic dipole forbidden in irrep a1 + + + + IRREP tensor space dimension number of roots + + a1 24 1 + + + Data group $exopt missing or empty + Default state chosen: 1 + + + + Excited state no. 1 chosen for optimization + + + IRREP tensor space dimension number of roots + + a1 24 1 + + ---------------------- + CPKS right-hand side + ---------------------- + + + IRREP tensor space dimension number of roots + + a1 24 1 + + ---------------- + CPKS equations + ---------------- + + + logfile dipl_a1 will be constructed + + + + Switching to coarse grid + + preparing DFT numerical integration .... + Overall gridpoints after grid construction = 1098 + + + Nonorthonormal Krylov Space Iteration + + + total number of roots to be determined: 1 + + + maximum core memory set to 500 MB, + corresponding to 151353 vectors in CAO basis + + + maximum number of simultaneously treated vectors (including degeneracy): 1 + + + Iteration IRREP Converged Max. Euclidean + roots residual norm + + 1 a1 0 1.298434075235314D-01 + + 2 a1 0 1.313685824919898D-02 + + 3 a1 0 8.988830491409466D-04 + + 4 a1 0 3.857349477804252D-05 + + 5 a1 1 2.442385423105338D-06 + + + converged! + + + Switching to fine grid + + preparing DFT numerical integration .... + Overall gridpoints after grid construction = 3891 + + Iteration IRREP Converged Max. Euclidean + roots residual norm + + 6 a1 0 6.789851533860278D-05 + + + NOTE: Residual norms are larger than 1.00D-05 due to mgrid option! + + Eigenpairs written on logfile dipl_a1 + + + + IRREP Vector Frequency Euclidean residual norm + + a1 1 0.000000000000000D+00 6.789851533860278D-05 + + + + ------------------- + relaxed densities + ------------------- + + + ---------------------------------------- + S+T+V CONTRIBUTIONS TO ENERGY GRADIENT + ---------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-10 + + + ----------------------------------------------- + TWO ELECTRON CONTRIBUTIONS TO ENERGY GRADIENT + ----------------------------------------------- + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + biggest AO integral is expected to be 4.776656448 + biggest cartesian 1st derivative AO integral is expected to be 8.648821438 + Integrated ground state density : 9.999998376409351 + + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 o 2 h 3 h +dE/dx 0.0000000D+00 -0.1107039D+00 0.1107039D+00 +dE/dy 0.0000000D+00 0.0000000D+00 0.0000000D+00 +dE/dz 0.2385920D-01 -0.1192161D-01 -0.1192161D-01 + + resulting FORCE (fx,fy,fz) = (0.000D+00,0.000D+00,0.160D-04) + resulting MOMENT (mx,my,mz) = (0.000D+00,0.000D+00,0.000D+00) + + + ********************************************************************** + |maximum component of gradient| : 0.11070394 (atom 2 h ) + gradient norm : 0.15926153 + ********************************************************************** + + exx = -0.313765 eyy = 0.000000 ezz = -0.025962 + eyz = 0.000000 exz = 0.000000 exy = 0.000000 + + + : data group $grad is missing + + *** cartesian gradients written onto *** + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc gs,e -> gs,tot excit -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 10.000000 -10.000000 -0.000000 0.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 -0.000000 -0.000000 0.000000 -0.000000 + y 0.000000 0.000000 0.000000 0.000000 0.000000 + z -5.079052 5.912076 0.833024 -1.213362 -0.380338 + + | dipole moment | = 0.3803 a.u. = 0.9667 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 4.016539 -7.255308 -3.238769 -3.534159 -6.772928 + yy 0.000000 -5.263827 -5.263827 -1.546876 -6.810702 + zz 4.474951 -9.813357 -5.338406 -0.739177 -6.077583 + xy 0.000000 0.000000 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 0.000000 0.000000 + + 1/3 trace= -6.553738 + anisotropy= 0.714982 + + ============================================================================== + + + + ------------------------------------------------------------------------ + total cpu-time : 0.09 seconds + total wall-time : 0.09 seconds + ------------------------------------------------------------------------ + + **** egrad : all done **** + + + 2024-03-14 08:39:12.811 + diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/energy b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/energy new file mode 100644 index 00000000..f543bb4c --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT excitation + 1 -76.34300618267 75.9869558 -152.329962 0.3563046359736 +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/exspectrum b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/exspectrum new file mode 100644 index 00000000..f7b4c2db --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/exspectrum @@ -0,0 +1,3 @@ +# Excitation spectrum ridft_escf; written at 2024-03-14 08:39:12 +# Exc. energy (Eh) energy (eV) energy (cm-1) energy (nm) Osc.(vel) Osc.(len) + 1 a1 0.356305 9.69554 78199.828 127.878 0.16892408 0.07848247 diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/gradient b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/gradient new file mode 100644 index 00000000..f9919f6b --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/gradient @@ -0,0 +1,9 @@ +$grad cartesian gradients + cycle = 1 ex. state energy = -75.9867015467 |dE/dxyz| = 0.159262 + 0.00000000000000 0.00000000000000 -0.72557892405437 o + 1.41713420892173 0.00000000000000 0.36278946202719 h + -1.41713420892173 0.00000000000000 0.36278946202719 h + 0.00000000000000D+00 0.00000000000000D+00 0.23859200081468D-01 + -.11070393517652D+00 0.00000000000000D+00 -.11921608506109D-01 + 0.11070393517652D+00 0.00000000000000D+00 -.11921608506109D-01 +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/moments b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/moments new file mode 100644 index 00000000..e542789b --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/moments @@ -0,0 +1,3 @@ +# Electronic transition moments of ridft_escf, IRREP a1 electric dipole (length) / electric dipole (velocity) / magnetic dipole + 0.00000000000000E+00 0.00000000000000E+00 0.84329723976634E+00 0.00000000000000E+00 0.00000000000000E+00 0.57480592388182E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 + 0.55847475420793E+00 0.90714945054624E-01 -.21300151558211E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/mos b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/mos new file mode 100644 index 00000000..8f6dc5c1 --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/mos @@ -0,0 +1,65 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft_escf <--- +# SCF total energy is -76.3430061827 a.u. +# + 1 a1 eigenvalue=-.18750508709289D+02 nsaos=9 +0.98888285264982D+00-.39493976376778D-010.20905902050347D-01-.19031001297764D-02 +0.26889539268902D-02-.29601265244288D-05-.21439288622702D-04-.20655169262538D-03 +-.55320919468651D-02 + 2 a1 eigenvalue=-.90851751682855D+00 nsaos=9 +0.27589333064245D+000.55065727546552D+000.31290696499271D+000.14817499266975D+00 +0.39160726089961D-010.71343979735823D-020.16686568536482D-010.26708840530685D+00 +-.71835862638173D-02 + 3 a1 eigenvalue=-.31010309248351D+00 nsaos=9 +-.11720685513789D+00-.23467249364904D+00-.34807336754401D+000.54726247046037D+00 +0.37191653177438D+000.26359520099723D-01-.59070936691341D-030.26158508582197D+00 +0.77613456531407D-01 + 4 a1 eigenvalue=0.33880365782503D-01 nsaos=9 +0.11121506635663D+000.20570538101468D+000.95309977196394D+000.26143779387926D+00 +0.33143684786363D+000.10658427236447D-010.45551438406351D-02-.20556163266066D+00 +-.11447808236269D+01 + 5 a1 eigenvalue=0.63290456660782D+00 nsaos=9 +0.11744192224402D+000.38719665001926D+000.10471989126881D+000.42615365174415D+00 +0.32456258933934D+000.12655504575866D-01-.68083797807409D-01-.15456882129533D+01 +0.78629435472087D+00 + 6 a1 eigenvalue=0.87575681112076D+00 nsaos=9 +0.15270626951237D+000.70528074578760D+00-.50113958488357D+00-.82656722042267D+00 +0.10754032517841D+01-.22868278846841D-02-.24429214260011D-01-.36617113192497D+00 +0.97597443331919D-01 + 7 a1 eigenvalue=0.11090084463044D+01 nsaos=9 +0.27398015095273D+000.17527674254765D+01-.29694703626107D+010.32993691914417D+00 +-.10382629900539D+01-.64331600290066D-020.91890146354417D-010.84719159883542D+00 +0.77659870435463D+00 + 8 a1 eigenvalue=0.24786255817722D+01 nsaos=9 +0.46319531691818D-020.45398869339696D-01-.12200969472298D+00-.17059490288695D-01 +-.77548988071190D-010.98228140406433D+00-.18442480914955D+000.10844362190523D+00 +0.60123600359036D-02 + 9 a1 eigenvalue=0.28601352378048D+01 nsaos=9 +-.26677051777747D-01-.30060428686750D+000.87881778575445D+00-.46910658840711D-01 +0.51017787185730D+000.18833271287814D+000.10407894104993D+01-.88047213915654D+00 +0.61988891363412D-02 + 1 a2 eigenvalue=0.24953622070803D+01 nsaos=1 +0.10000000000000D+01 + 1 b1 eigenvalue=-.47815358748252D+00 nsaos=5 +0.51535931403582D+000.22595816435737D+000.34639691730494D-010.45879756347292D+00 +0.10686301415079D+00 + 2 b1 eigenvalue=0.11344203516469D+00 nsaos=5 +-.39890166755007D+00-.61272099729138D+00-.10628762947408D-010.21050708299173D+00 +0.18129609397684D+01 + 3 b1 eigenvalue=0.54373989522205D+00 nsaos=5 +0.31071940430368D+000.60182725016392D+00-.72967585316286D-01-.14912958551644D+01 +0.10960461381881D+01 + 4 b1 eigenvalue=0.10199198628597D+01 nsaos=5 +0.95454363616125D+00-.16229574186838D+010.47655002679930D-010.26319278380801D+00 +0.11226331350425D+01 + 5 b1 eigenvalue=0.30054674256180D+01 nsaos=5 +-.57134595232647D-010.62423230127164D+000.11108932806514D+01-.93549840087916D+00 +0.15230344351515D+00 + 1 b2 eigenvalue=-.23515017537962D+00 nsaos=3 +0.63593443543384D+000.51545135857241D+000.26466612082328D-01 + 2 b2 eigenvalue=0.86084487050918D+00 nsaos=3 +-.96557759191277D+000.10350682537711D+01-.34232008058915D-02 + 3 b2 eigenvalue=0.25278406509898D+01 nsaos=3 +-.20143570404837D-01-.10102602851115D-010.99964383664440D+00 +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/sing_a1 b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/sing_a1 new file mode 100644 index 00000000..dc2985a6 --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/sing_a1 @@ -0,0 +1,16 @@ +$title +ridft_escf +$symmetry c2v +$tensor space dimension 24 +$scfinstab rpas +$current subspace dimension 1 +$current iteration converged +$eigenpairs + 1 eigenvalue = 0.1269529936162997D+00 +0.29409574566829D-040.37933166121274D-04-.44059158359806D-040.35576264176866D-04 +0.94804187832518D-05-.13929453397832D-05-.23473160470837D-01-.12010116126779D-01 +0.15291383490632D-02-.59686419657036D-02-.22686886575564D-02-.52767329161078D-03 +0.99607539352866D+00-.25722705961586D-010.10479848764577D-01-.41132851584892D-02 +0.19894704078419D-02-.50332563593665D-030.73735435346191D-01-.19007506871135D-01 +-.96611259860998D-02-.11862042810118D-020.20235165616309D-010.40364746613283D-03 +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/statistics b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/statistics new file mode 100644 index 00000000..f2d69379 --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/egrad/statistics @@ -0,0 +1,160 @@ + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft_escf <--- + + integral neglect threshold : 0.33E-10 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + cpu-time for construction of rho : 0.001 s + + + + -------------------- 1.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.001 s + wall-time for xc part : 0.001 s + + eigenvalue 1 after current iteration: 0.13149720D+00 + + + -------------------- 2.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.001 s + wall-time for xc part : 0.001 s + + eigenvalue 1 after current iteration: 0.12706202D+00 + + + -------------------- 3.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.001 s + wall-time for xc part : 0.001 s + + eigenvalue 1 after current iteration: 0.12694642D+00 + + + -------------------- 4.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.001 s + wall-time for xc part : 0.001 s + + eigenvalue 1 after current iteration: 0.12694603D+00 + + + -------------------- 5.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.001 s + wall-time for xc part : 0.001 s + + eigenvalue 1 after current iteration: 0.12694602D+00 + + + -------------------- 6.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.001 s + wall-time for xc part : 0.001 s + + eigenvalue 1 after current iteration: 0.12694602D+00 + eigenvalue 1 after current iteration: 0.12694602D+00 + cpu-time for construction of rho : 0.003 s + + + + -------------------- 7.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.004 s + wall-time for xc part : 0.004 s + + eigenvalue 1 after current iteration: 0.12695299D+00 + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.005 s + wall-time for xc part : 0.006 s + + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.004 s + wall-time for xc part : 0.004 s + + + + -------------------- 1.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.001 s + wall-time for xc part : 0.001 s + + + + -------------------- 2.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.001 s + wall-time for xc part : 0.001 s + + + + -------------------- 3.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.001 s + wall-time for xc part : 0.001 s + + + + -------------------- 4.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.001 s + wall-time for xc part : 0.001 s + + + + -------------------- 5.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.001 s + wall-time for xc part : 0.001 s + + + + -------------------- 6.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.004 s + wall-time for xc part : 0.004 s + + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.004 s + wall-time for xc part : 0.004 s + + cpu-time for xc part : 0.010 s + + + egrad : cpu elapsed 0.090 s + wall 0.092 s diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/eiger/egrad_eiger_output b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/eiger/egrad_eiger_output new file mode 100644 index 00000000..0bb41a59 --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/eiger/egrad_eiger_output @@ -0,0 +1,49 @@ + + eiger (fedora) : TURBOMOLE rev. V7-7-1 compiled 3 Feb 2023 at 10:04:44 + Copyright (C) 2023 TURBOMOLE GmbH, Karlsruhe + + + 2024-03-14 08:39:13.013 + + ridft_escf + +Total energy = -76.3430061827 H = -2077.3990112 eV + + HOMO-LUMO Separation + HOMO: 5. 1 b2 -0.23515018 H = -6.39876 eV + LUMO: 6. 4 a1 +0.03388037 H = +0.92193 eV + Gap : +0.26903054 H = +7.32069 eV + +Number of MOs= 18, Electrons= 10.00, Symmetry: c2v + + Nr. Orbital Occupation Energy + 18. 5 b1 +3.005467 H = +81.783 eV + 17. 9 a1 +2.860135 H = +77.828 eV + 16. 3 b2 +2.527841 H = +68.786 eV + 15. 1 a2 +2.495362 H = +67.902 eV + 14. 8 a1 +2.478626 H = +67.447 eV + 13. 7 a1 +1.109008 H = +30.178 eV + 12. 4 b1 +1.019920 H = +27.753 eV + 11. 6 a1 +0.875757 H = +23.831 eV + 10. 2 b2 +0.860845 H = +23.425 eV + 9. 5 a1 +0.632905 H = +17.222 eV + 8. 3 b1 +0.543740 H = +14.796 eV + 7. 2 b1 +0.113442 H = +3.087 eV + 6. 4 a1 +0.033880 H = +0.922 eV + 5. 1 b2 2.000 -0.235150 H = -6.399 eV + 4. 3 a1 2.000 -0.310103 H = -8.438 eV + 3. 1 b1 2.000 -0.478154 H = -13.011 eV + 2. 2 a1 2.000 -0.908518 H = -24.722 eV + 1. 1 a1 2.000 -18.750509 H = -510.227 eV + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** eiger : all done **** + + + 2024-03-14 08:39:13.017 + diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/eiger/ridft_eiger_output b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/eiger/ridft_eiger_output new file mode 100644 index 00000000..2c15e2ae --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/eiger/ridft_eiger_output @@ -0,0 +1,49 @@ + + eiger (fedora) : TURBOMOLE rev. V7-7-1 compiled 3 Feb 2023 at 10:04:44 + Copyright (C) 2023 TURBOMOLE GmbH, Karlsruhe + + + 2024-03-14 08:38:00.829 + + ridft_escf + +Total energy = -76.3430061827 H = -2077.3990112 eV + + HOMO-LUMO Separation + HOMO: 5. 1 b2 -0.23515018 H = -6.39876 eV + LUMO: 6. 4 a1 +0.03388037 H = +0.92193 eV + Gap : +0.26903054 H = +7.32069 eV + +Number of MOs= 18, Electrons= 10.00, Symmetry: c2v + + Nr. Orbital Occupation Energy + 18. 5 b1 +3.005467 H = +81.783 eV + 17. 9 a1 +2.860135 H = +77.828 eV + 16. 3 b2 +2.527841 H = +68.786 eV + 15. 1 a2 +2.495362 H = +67.902 eV + 14. 8 a1 +2.478626 H = +67.447 eV + 13. 7 a1 +1.109008 H = +30.178 eV + 12. 4 b1 +1.019920 H = +27.753 eV + 11. 6 a1 +0.875757 H = +23.831 eV + 10. 2 b2 +0.860845 H = +23.425 eV + 9. 5 a1 +0.632905 H = +17.222 eV + 8. 3 b1 +0.543740 H = +14.796 eV + 7. 2 b1 +0.113442 H = +3.087 eV + 6. 4 a1 +0.033880 H = +0.922 eV + 5. 1 b2 2.000 -0.235150 H = -6.399 eV + 4. 3 a1 2.000 -0.310103 H = -8.438 eV + 3. 1 b1 2.000 -0.478154 H = -13.011 eV + 2. 2 a1 2.000 -0.908518 H = -24.722 eV + 1. 1 a1 2.000 -18.750509 H = -510.227 eV + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** eiger : all done **** + + + 2024-03-14 08:38:00.831 + diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/eiger/statpt_eiger_output b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/eiger/statpt_eiger_output new file mode 100644 index 00000000..01b69929 --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/eiger/statpt_eiger_output @@ -0,0 +1,49 @@ + + eiger (fedora) : TURBOMOLE rev. V7-7-1 compiled 3 Feb 2023 at 10:04:44 + Copyright (C) 2023 TURBOMOLE GmbH, Karlsruhe + + + 2024-03-14 08:40:08.275 + + ridft_escf + +Total energy = -76.3430061827 H = -2077.3990112 eV + + HOMO-LUMO Separation + HOMO: 5. 1 b2 -0.23515018 H = -6.39876 eV + LUMO: 6. 4 a1 +0.03388037 H = +0.92193 eV + Gap : +0.26903054 H = +7.32069 eV + +Number of MOs= 18, Electrons= 10.00, Symmetry: c2v + + Nr. Orbital Occupation Energy + 18. 5 b1 +3.005467 H = +81.783 eV + 17. 9 a1 +2.860135 H = +77.828 eV + 16. 3 b2 +2.527841 H = +68.786 eV + 15. 1 a2 +2.495362 H = +67.902 eV + 14. 8 a1 +2.478626 H = +67.447 eV + 13. 7 a1 +1.109008 H = +30.178 eV + 12. 4 b1 +1.019920 H = +27.753 eV + 11. 6 a1 +0.875757 H = +23.831 eV + 10. 2 b2 +0.860845 H = +23.425 eV + 9. 5 a1 +0.632905 H = +17.222 eV + 8. 3 b1 +0.543740 H = +14.796 eV + 7. 2 b1 +0.113442 H = +3.087 eV + 6. 4 a1 +0.033880 H = +0.922 eV + 5. 1 b2 2.000 -0.235150 H = -6.399 eV + 4. 3 a1 2.000 -0.310103 H = -8.438 eV + 3. 1 b1 2.000 -0.478154 H = -13.011 eV + 2. 2 a1 2.000 -0.908518 H = -24.722 eV + 1. 1 a1 2.000 -18.750509 H = -510.227 eV + + + ------------------------------------------------------------------------ + total cpu-time : 0.02 seconds + total wall-time : 0.02 seconds + ------------------------------------------------------------------------ + + **** eiger : all done **** + + + 2024-03-14 08:40:08.278 + diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/auxbasis b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/auxbasis new file mode 100644 index 00000000..95e3afea --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/auxbasis @@ -0,0 +1,48 @@ +$jbas +* +o def-SV(P) +# o (8s3p3d1f) / [6s3p3d1f] {311111/111/111/1} +* + 3 s + 896.10357000 0.59760749700 + 269.72523200 1.5358077900 + 85.615077000 4.0470231300 + 1 s + 28.445035000 3.4984208300 + 1 s + 9.8069810000 -0.24387498700E-01 + 1 s + 3.4747220000 0.32147717800 + 1 s + 1.2519210000 1.1625987000 + 1 s + 0.45361300000 0.25268306900 + 1 p + 0.61470886295 -0.85578439300E-01 + 1 p + 1.4753012711 0.41799959400E-01 + 1 p + 3.6956296840 -0.58551078600E-01 + 1 d + 7.6526720000 0.88298462700E-01 + 1 d + 2.2178680000 0.11926244900 + 1 d + 0.68233700000 0.44873891700E-01 + 1 f + 2.1917808219 1.0000000000 +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/basis b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/basis new file mode 100644 index 00000000..0f3cddc6 --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/basis @@ -0,0 +1,35 @@ +$basis +* +o def-SV(P) +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/control b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/control new file mode 100644 index 00000000..9926bb10 --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/control @@ -0,0 +1,83 @@ +$title +ridft_escf +$symmetry c2v +$redundant file=coord +$user-defined bonds file=coord +$coord file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms +o 1 \ + basis =o def-SV(P) \ + jbas =o def-SV(P) +h 2-3 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a1 1-3 ( 2 ) + b1 1 ( 2 ) + b2 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfinstab rpas +$soes + a1 1 +$denconv 1d-7 +$dft + functional b-p + gridsize m3 +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=3 + nbf(CAO)=19 + nbf(AO)=18 +$last step ridft +$orbital_max_rnorm 0.49244011648663E-06 +$last SCF energy change = -76.343006 +$subenergy Etot E1 Ej Ex Ec En +-76.34300618267 -123.2287306287 46.94578611046 -9.000339707816 -.3668767301963 9.307154773577 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ridft + x -0.00000000000000 y 0.00000000000000 z 0.83302367729782 a.u. + | dipole | = 2.1173509936 debye +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/coord b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/coord new file mode 100644 index 00000000..1ae40116 --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/coord @@ -0,0 +1,30 @@ +# RCS ################################################################ +# $Id: h2o,v 1.1 1992/04/14 15:03:13 chi Exp $ +# $Log: h2o,v $ +# Revision 1.1 1992/04/14 15:03:13 chi +# Initial revision +# +# RCS ################################################################ +$coord natoms= 3 + 0.00000000000000 0.00000000000000 -0.72557892405437 o + 1.41713420892173 0.00000000000000 0.36278946202719 h + -1.41713420892173 0.00000000000000 0.36278946202719 h +$intdef +# definitions of internal coordinates + 1 k 1.0000000000000 stre 2 1 val= 1.78685 + 2 k 1.0000000000000 bend 2 3 1 val= 104.95100 +$redundant + number_of_atoms 3 + degrees_of_freedom 2 + internal_coordinates 2 + frozen_coordinates 0 +# definitions of redundant internals + 1 k 1.0000000000000 stre 1 2 val= 1.78685 + 2 k 1.0000000000000 bend 3 2 1 val= 104.95100 + 2 non zero eigenvalues of BmBt + 1 2.360224921 1 0 + 1 + 2 0.796203512 2 0 + 2 +$user-defined bonds +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/energy b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/energy new file mode 100644 index 00000000..b889d1f4 --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -76.34300618267 75.98695583759 -152.32996202025 +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/mos b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/mos new file mode 100644 index 00000000..8f6dc5c1 --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/mos @@ -0,0 +1,65 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft_escf <--- +# SCF total energy is -76.3430061827 a.u. +# + 1 a1 eigenvalue=-.18750508709289D+02 nsaos=9 +0.98888285264982D+00-.39493976376778D-010.20905902050347D-01-.19031001297764D-02 +0.26889539268902D-02-.29601265244288D-05-.21439288622702D-04-.20655169262538D-03 +-.55320919468651D-02 + 2 a1 eigenvalue=-.90851751682855D+00 nsaos=9 +0.27589333064245D+000.55065727546552D+000.31290696499271D+000.14817499266975D+00 +0.39160726089961D-010.71343979735823D-020.16686568536482D-010.26708840530685D+00 +-.71835862638173D-02 + 3 a1 eigenvalue=-.31010309248351D+00 nsaos=9 +-.11720685513789D+00-.23467249364904D+00-.34807336754401D+000.54726247046037D+00 +0.37191653177438D+000.26359520099723D-01-.59070936691341D-030.26158508582197D+00 +0.77613456531407D-01 + 4 a1 eigenvalue=0.33880365782503D-01 nsaos=9 +0.11121506635663D+000.20570538101468D+000.95309977196394D+000.26143779387926D+00 +0.33143684786363D+000.10658427236447D-010.45551438406351D-02-.20556163266066D+00 +-.11447808236269D+01 + 5 a1 eigenvalue=0.63290456660782D+00 nsaos=9 +0.11744192224402D+000.38719665001926D+000.10471989126881D+000.42615365174415D+00 +0.32456258933934D+000.12655504575866D-01-.68083797807409D-01-.15456882129533D+01 +0.78629435472087D+00 + 6 a1 eigenvalue=0.87575681112076D+00 nsaos=9 +0.15270626951237D+000.70528074578760D+00-.50113958488357D+00-.82656722042267D+00 +0.10754032517841D+01-.22868278846841D-02-.24429214260011D-01-.36617113192497D+00 +0.97597443331919D-01 + 7 a1 eigenvalue=0.11090084463044D+01 nsaos=9 +0.27398015095273D+000.17527674254765D+01-.29694703626107D+010.32993691914417D+00 +-.10382629900539D+01-.64331600290066D-020.91890146354417D-010.84719159883542D+00 +0.77659870435463D+00 + 8 a1 eigenvalue=0.24786255817722D+01 nsaos=9 +0.46319531691818D-020.45398869339696D-01-.12200969472298D+00-.17059490288695D-01 +-.77548988071190D-010.98228140406433D+00-.18442480914955D+000.10844362190523D+00 +0.60123600359036D-02 + 9 a1 eigenvalue=0.28601352378048D+01 nsaos=9 +-.26677051777747D-01-.30060428686750D+000.87881778575445D+00-.46910658840711D-01 +0.51017787185730D+000.18833271287814D+000.10407894104993D+01-.88047213915654D+00 +0.61988891363412D-02 + 1 a2 eigenvalue=0.24953622070803D+01 nsaos=1 +0.10000000000000D+01 + 1 b1 eigenvalue=-.47815358748252D+00 nsaos=5 +0.51535931403582D+000.22595816435737D+000.34639691730494D-010.45879756347292D+00 +0.10686301415079D+00 + 2 b1 eigenvalue=0.11344203516469D+00 nsaos=5 +-.39890166755007D+00-.61272099729138D+00-.10628762947408D-010.21050708299173D+00 +0.18129609397684D+01 + 3 b1 eigenvalue=0.54373989522205D+00 nsaos=5 +0.31071940430368D+000.60182725016392D+00-.72967585316286D-01-.14912958551644D+01 +0.10960461381881D+01 + 4 b1 eigenvalue=0.10199198628597D+01 nsaos=5 +0.95454363616125D+00-.16229574186838D+010.47655002679930D-010.26319278380801D+00 +0.11226331350425D+01 + 5 b1 eigenvalue=0.30054674256180D+01 nsaos=5 +-.57134595232647D-010.62423230127164D+000.11108932806514D+01-.93549840087916D+00 +0.15230344351515D+00 + 1 b2 eigenvalue=-.23515017537962D+00 nsaos=3 +0.63593443543384D+000.51545135857241D+000.26466612082328D-01 + 2 b2 eigenvalue=0.86084487050918D+00 nsaos=3 +-.96557759191277D+000.10350682537711D+01-.34232008058915D-02 + 3 b2 eigenvalue=0.25278406509898D+01 nsaos=3 +-.20143570404837D-01-.10102602851115D-010.99964383664440D+00 +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/ridft_stdout b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/ridft_stdout new file mode 100644 index 00000000..20deb5a8 --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/ridft_stdout @@ -0,0 +1,498 @@ + + ridft (fedora) : TURBOMOLE rev. V7-7-1 compiled 3 Feb 2023 at 10:13:59 + Copyright (C) 2023 TURBOMOLE GmbH, Karlsruhe + + + 2024-03-14 08:38:00.562 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + + DENSITY CONVERGENCE CHECK SWITCHED ON ! + SCF CONVERGENCE IF RMS(delta[D]) < 0.1000000000E-06 + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft_escf + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.72557892 o 8.000 0 + 1.41713421 0.00000000 0.36278946 h 1.000 0 + -1.41713421 0.00000000 0.36278946 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 -0.60378908 + center of nuclear charge: 0.00000000 0.00000000 -0.50790525 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def-SV(P) [3s2p1d|7s4p1d] + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 3 32 18 + --------------------------------------------------------------------------- + + total number of primitive shells : 16 + total number of contracted shells : 10 + total number of cartesian basis functions : 19 + total number of SCF-basis functions : 18 + + + integral neglect threshold : 0.18E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 39 37 def-SV(P) [6s3p3d1f|8s3p3d1f] + h 2 10 5 def-SV(P) [2s1p|4s2p] + --------------------------------------------------------------------------- + total: 3 59 47 + --------------------------------------------------------------------------- + + total number of primitive shells : 21 + total number of contracted shells : 19 + total number of cartesian basis functions : 53 + total number of SCF-basis functions : 47 + + + symmetry group of the molecule : c2v + + the group has the following generators : + c2(z) + mirror plane sigma(xz) + + 4 symmetry operations found + + there are 4 real representations : a1 a2 b1 b2 + + maximum number of shells which are related by symmetry : 2 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + maximum batchsize : 100 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 4.776656448 + + ------------------------ + nuclear repulsion energy : 9.30715477358 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.175893E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20. + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a1 9 3 + a2 1 0 + b1 5 1 + b2 3 1 + + number of basis functions : 18 + number of occupied orbitals : 5 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 16 + direct contribution: 0 + memory contribution: 39 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 1098 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 1 -76.143950116062 -124.43866883 38.987563939 0.000D+00 0.175D-09 + Exc = -9.50366130894 Coul = 48.4912252481 + N = 9.9990627195 + current damping = 0.300 + + max. resid. norm for Fia-block= 2.533D-01 for orbital 3a1 + max. resid. fock norm = 1.169D+00 for orbital 5a1 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 2 -76.317782232563 -122.45254575 36.827608744 0.842D-01 0.116D-09 + Exc = -9.23701667339 Coul = 46.0646254174 + N = 9.9994266250 + current damping = 0.250 + + Norm of current diis error: 0.35141 + max. resid. norm for Fia-block= 8.477D-02 for orbital 1b1 + max. resid. fock norm = 9.865D-02 for orbital 4a1 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 3 -76.337643334108 -123.68680103 38.042002926 0.404D-01 0.956D-10 + Exc = -9.42550129824 Coul = 47.4675042246 + N = 9.9992821723 + current damping = 0.200 + + Norm of current diis error: 0.17638 + max. resid. norm for Fia-block= 2.821D-02 for orbital 3a1 + max. resid. fock norm = 2.849D-02 for orbital 3a1 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 4 -76.342495594669 -123.12678990 37.477139536 0.194D-01 0.858D-10 + Exc = -9.35327819427 Coul = 46.8304177307 + N = 9.9993437762 + current damping = 0.250 + + Norm of current diis error: 0.42158E-01 + max. resid. norm for Fia-block= 5.371D-03 for orbital 2a1 + max. resid. fock norm = 5.449D-03 for orbital 2a1 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 5 -76.342720836877 -123.20998981 37.560114202 0.238D-02 0.815D-10 + Exc = -9.36433789949 Coul = 46.9244521016 + N = 9.9993384398 + current damping = 0.300 + + Norm of current diis error: 0.74103E-02 + max. resid. norm for Fia-block= 9.470D-04 for orbital 1b1 + max. resid. fock norm = 9.470D-04 for orbital 1b1 + mo-orthogonalization: Cholesky decomposition + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 6 -76.342728321392 -123.22622857 37.576345477 0.451D-03 0.774D-10 + Exc = -9.36656911000 Coul = 46.9429145871 + N = 9.9993368247 + current damping = 0.150 + + Norm of current diis error: 0.10639E-02 + max. resid. norm for Fia-block= 1.611D-04 for orbital 2a1 + max. resid. fock norm = 1.703D-04 for orbital 4a1 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 7 -76.342728485437 -123.22847584 37.578592578 0.873D-04 0.751D-10 + Exc = -9.36690492665 Coul = 46.9454975049 + N = 9.9993367121 + current damping = 0.100 + + Norm of current diis error: 0.13715E-03 + max. resid. norm for Fia-block= 2.147D-05 for orbital 1b1 + max. resid. fock norm = 2.610D-05 for orbital 3a1 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 8 -76.342728487809 -123.22871994 37.578836679 0.105D-04 0.731D-10 + Exc = -9.36693679090 Coul = 46.9457734703 + N = 9.9993366925 + current damping = 0.100 + + Norm of current diis error: 0.15463E-04 + max. resid. norm for Fia-block= 2.483D-06 for orbital 1b1 + max. resid. fock norm = 3.307D-06 for orbital 2a1 + + ENERGY & DENSITY CONVERGED ! + + Overall gridpoints after grid construction = 3891 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 9 -76.343006182667 -123.22873063 37.578569672 0.138D-05 0.712D-10 + Exc = -9.36721643801 Coul = 46.9457861105 + N = 9.9999983764 + current damping = 0.150 + + Norm of current diis error: 0.26807E-05 + max. resid. norm for Fia-block= 4.061D-07 for orbital 1b1 + max. resid. fock norm = 4.924D-07 for orbital 3a1 + + End of SCF iterations + + convergence criteria satisfied after 9 iterations + + + ************************************************************************* + ridft_escf + ************************************************************************* + + + ------------------------------------------ + | total energy = -76.34300618267 | + ------------------------------------------ + : kinetic energy = 75.98695583759 : + : potential energy = -152.32996202025 : + : virial theorem = 1.99533617599 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a1 2a1 3a1 4a1 5a1 + eigenvalues H -18.75051 -0.90852 -0.31010 0.03388 0.63290 + eV -510.2313 -24.7222 -8.4384 0.9219 17.2223 + occupation 2.0000 2.0000 2.0000 + + irrep 6a1 7a1 8a1 9a1 + eigenvalues H 0.87576 1.10901 2.47863 2.86014 + eV 23.8307 30.1779 67.4474 77.8289 + + irrep 1a2 + eigenvalues H 2.49536 + eV 67.9028 + + irrep 1b1 2b1 3b1 4b1 5b1 + eigenvalues H -0.47815 0.11344 0.54374 1.01992 3.00547 + eV -13.0113 3.0869 14.7960 27.7537 81.7836 + occupation 2.0000 + + irrep 1b2 2b2 3b2 + eigenvalues H -0.23515 0.86084 2.52784 + eV -6.3988 23.4250 68.7866 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 10.000000 -10.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 -0.000000 -0.000000 + y 0.000000 0.000000 0.000000 + z -5.079052 5.912076 0.833024 + + | dipole moment | = 0.8330 a.u. = 2.1173 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 4.016539 -7.255308 -3.238769 + yy 0.000000 -5.263827 -5.263827 + zz 4.474951 -9.813357 -5.338406 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -4.613667 + anisotropy= 2.063359 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.23515018 H = -6.39877 eV + LUMO : 0.03388037 H = +0.92193 eV + HOMO-LUMO gap: 0.26903054 H = +7.32070 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.05 seconds + total wall-time : 0.05 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2024-03-14 08:38:00.604 + diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/statistics b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/statistics new file mode 100644 index 00000000..b89715a8 --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/ridft/statistics @@ -0,0 +1,147 @@ +Thu 14 Mar 08:38:00 CET 2024 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft_escf <--- + + integral neglect threshold : 0.18E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 2.99720892675 + total energy : -76.143950116062 + one-electron energy : -124.43866882884 + two-electron energy : 38.987563939203 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.841850D-01 + + weight factors dlin for linear combination of density matrices : + 0.95345271 + accerr= 1.909 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.660 + + norm of difference density matrix : 0.607721672608 + norm of simple difference density : 0.623529641640 + norm of density matrix : 2.92160190203 + total energy : -76.317782232563 + one-electron energy : -122.45254575014 + two-electron energy : 36.827608744001 + energy increment : -0.1738 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.403832D-01 + + weight factors dlin for linear combination of density matrices : + 0.97563029 1.0279608 + accerr= 2.412 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.545 + + norm of difference density matrix : 0.298587143298 + norm of simple difference density : 0.306368072809 + norm of density matrix : 3.00502568973 + total energy : -76.337643334108 + one-electron energy : -123.68680103402 + two-electron energy : 38.042002926337 + energy increment : -0.1986E-01 + damping factor ttr : 0.2000 + + -------------------- 4.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.193550D-01 + + weight factors dlin for linear combination of density matrices : + 0.96626101 1.2081257 0.90125683 + accerr= 2.811 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.489 + + norm of difference density matrix : 0.703080555699E-01 + norm of simple difference density : 0.136342068840 + norm of density matrix : 3.00062170370 + total energy : -76.342495594669 + one-electron energy : -123.12678990468 + two-electron energy : 37.477139536432 + energy increment : -0.4852E-02 + damping factor ttr : 0.2500 + + -------------------- 5.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.237787D-02 + + weight factors dlin for linear combination of density matrices : + 0.96779846 1.1985136 0.93052537 0.97025821 + accerr= 3.045 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.464 + + norm of difference density matrix : 0.881517295841E-02 + norm of simple difference density : 0.146222808747E-01 + norm of density matrix : 3.00440791183 + total energy : -76.342720836877 + one-electron energy : -123.20998981254 + two-electron energy : 37.560114202085 + energy increment : -0.2252E-03 + damping factor ttr : 0.3000 + + -------------------- 6.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.450636D-03 + + weight factors dlin for linear combination of density matrices : + 0.96810364 1.1964941 0.93784565 0.96736134 1.1212439 + accerr= 3.317 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.441 + + norm of difference density matrix : 0.367559134544E-03 + norm of simple difference density : 0.290503541220E-02 + norm of density matrix : 3.00519544825 + total energy : -76.342728321392 + one-electron energy : -123.22622857204 + two-electron energy : 37.576345477068 + energy increment : -0.7485E-05 + damping factor ttr : 0.1500 + + -------------------- 7.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.873116D-04 + + weight factors dlin for linear combination of density matrices : + 0.96815146 1.1966224 0.93942207 0.96916092 1.1452766 + 0.93005450 + accerr= 3.499 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.428 + + norm of difference density matrix : 0.121218996060E-03 + norm of simple difference density : 0.569580025320E-03 + norm of density matrix : 3.00540015958 + total energy : -76.342728485437 + one-electron energy : -123.22847583729 + two-electron energy : 37.578592578277 + energy increment : -0.1640E-06 + damping factor ttr : 0.1000 + + -------------------- 8.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.105339D-04 + + weight factors dlin for linear combination of density matrices : + 0.96815645 1.1966041 0.93951899 0.96944118 1.1499926 + 0.97992185 0.93503221 + accerr= 3.680 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.417 + + norm of difference density matrix : 0.898673883815E-05 + norm of simple difference density : 0.614781941313E-04 + norm of density matrix : 3.00541518478 + total energy : -76.342728487809 + one-electron energy : -123.22871994080 + two-electron energy : 37.578836679416 + energy increment : -0.2372E-08 + damping factor ttr : 0.1000 + + -------------------- 9.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.137691D-05 + + weight factors dlin for linear combination of density matrices : + 0.96815679 1.1966127 0.93953318 0.96948473 1.1503885 + 0.97267958 0.96520304 1.0397934 + accerr= 3.876 crierr= 346.243 ilam= 0 grange= 0.0 chatol= 0.406 + + norm of difference density matrix : 0.268690068892E-06 + norm of simple difference density : 0.940757511847E-05 + norm of density matrix : 3.00541792076 + total energy : -76.343006182667 + one-electron energy : -123.22873062869 + two-electron energy : 37.578569672445 + energy increment : -0.2706E-10 + damping factor ttr : 0.1500 diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/auxbasis b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/auxbasis new file mode 100644 index 00000000..95e3afea --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/auxbasis @@ -0,0 +1,48 @@ +$jbas +* +o def-SV(P) +# o (8s3p3d1f) / [6s3p3d1f] {311111/111/111/1} +* + 3 s + 896.10357000 0.59760749700 + 269.72523200 1.5358077900 + 85.615077000 4.0470231300 + 1 s + 28.445035000 3.4984208300 + 1 s + 9.8069810000 -0.24387498700E-01 + 1 s + 3.4747220000 0.32147717800 + 1 s + 1.2519210000 1.1625987000 + 1 s + 0.45361300000 0.25268306900 + 1 p + 0.61470886295 -0.85578439300E-01 + 1 p + 1.4753012711 0.41799959400E-01 + 1 p + 3.6956296840 -0.58551078600E-01 + 1 d + 7.6526720000 0.88298462700E-01 + 1 d + 2.2178680000 0.11926244900 + 1 d + 0.68233700000 0.44873891700E-01 + 1 f + 2.1917808219 1.0000000000 +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/basis b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/basis new file mode 100644 index 00000000..0f3cddc6 --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/basis @@ -0,0 +1,35 @@ +$basis +* +o def-SV(P) +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/control b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/control new file mode 100644 index 00000000..ea944dcc --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/control @@ -0,0 +1,86 @@ +$title +ridft_escf +$symmetry c2v +$redundant file=coord +$user-defined bonds file=coord +$coord file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms +o 1 \ + basis =o def-SV(P) \ + jbas =o def-SV(P) +h 2-3 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a1 1-3 ( 2 ) + b1 1 ( 2 ) + b2 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfinstab rpas +$soes + a1 1 +$denconv 1d-7 +$dft + functional b-p + gridsize m3 +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=3 + nbf(CAO)=19 + nbf(AO)=18 +$last step statpt +$orbital_max_rnorm 0.49244011648663E-06 +$last SCF energy change = -76.343006 +$subenergy Etot E1 Ej Ex Ec En +-76.34300618267 -123.2287306287 46.94578611046 -9.000339707816 -.3668767301963 9.307154773577 +$charge from egrad + -0.000 (not to be modified here) +$dipole from egrad + x -0.00000000000000 y 0.00000000000000 z -0.38033796487586 a.u. + | dipole | = 0.9667299859 debye +$last excitation energy change= 0.35630464 +$optinfo file=optinfo +$hessapprox file=hessapprox +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/coord b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/coord new file mode 100644 index 00000000..788d85a6 --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/coord @@ -0,0 +1,30 @@ +# RCS ################################################################ +# $Id: h2o,v 1.1 1992/04/14 15:03:13 chi Exp $ +# $Log: h2o,v $ +# Revision 1.1 1992/04/14 15:03:13 chi +# Initial revision +# +# RCS ################################################################ +$coord + 0.00000000000000 0.00000000000000 -0.70243899171745 o + 1.53462787970985 0.00000000000000 0.35121949585873 h + -1.53462787970985 0.00000000000000 0.35121949585873 h +$intdef +# definitions of internal coordinates + 1 k 1.0000000000000 stre 2 1 val= 1.78685 + 2 k 1.0000000000000 bend 2 3 1 val= 104.95100 +$user-defined bonds +$redundant + number_of_atoms 3 + degrees_of_freedom 2 + internal_coordinates 2 + frozen_coordinates 0 +# definitions of redundant internals + 1 k 1.4142135623731 stre 1 2 val= 1.86153 + 2 k 1.0000000000000 bend 3 2 1 val= 111.05388 + 2 non zero eigenvalues of BmBt + 1 2.360224921 1 0 + 1 + 2 0.796203512 2 0 + 2 +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/dipl_a1 b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/dipl_a1 new file mode 100644 index 00000000..74c50874 --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/dipl_a1 @@ -0,0 +1,16 @@ +$title +ridft_escf +$symmetry c2v +$tensor space dimension 24 +$scfinstab polly +$current subspace dimension 1 +$current iteration converged +$eigenpairs + 1 eigenvalue = 0.0000000000000000D+00 +-.60291254523470D-03-.10961269924483D-020.21034793368039D-02-.57887683602799D-03 +0.15333593198174D-030.69613779312551D-04-.16099791369839D-01-.67388665234688D-02 +-.19822932856594D-01-.20367127295146D-01-.20830535895840D-02-.97377770766411D-03 +-.21921250802266D+00-.37923748297394D-010.82886891052814D-010.13809054080121D-01 +0.45203481893689D-010.12578688814594D-020.12915506059084D+00-.72631749607622D-01 +-.31280249380567D-010.14761838002602D-010.75230322703553D-010.38261362619296D-01 +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/energy b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/energy new file mode 100644 index 00000000..f543bb4c --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT excitation + 1 -76.34300618267 75.9869558 -152.329962 0.3563046359736 +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/exspectrum b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/exspectrum new file mode 100644 index 00000000..8335b983 --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/exspectrum @@ -0,0 +1,3 @@ +# Excitation spectrum ridft_escf; written at 2024-03-14 08:40:07 +# Exc. energy (Eh) energy (eV) energy (cm-1) energy (nm) Osc.(vel) Osc.(len) + 1 a1 0.356305 9.69554 78199.828 127.878 0.16892408 0.07848247 diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/gradient b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/gradient new file mode 100644 index 00000000..f9919f6b --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/gradient @@ -0,0 +1,9 @@ +$grad cartesian gradients + cycle = 1 ex. state energy = -75.9867015467 |dE/dxyz| = 0.159262 + 0.00000000000000 0.00000000000000 -0.72557892405437 o + 1.41713420892173 0.00000000000000 0.36278946202719 h + -1.41713420892173 0.00000000000000 0.36278946202719 h + 0.00000000000000D+00 0.00000000000000D+00 0.23859200081468D-01 + -.11070393517652D+00 0.00000000000000D+00 -.11921608506109D-01 + 0.11070393517652D+00 0.00000000000000D+00 -.11921608506109D-01 +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/hessapprox b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/hessapprox new file mode 100644 index 00000000..3eb1122b --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/hessapprox @@ -0,0 +1,3 @@ +$hessapprox internal + 0.658841708554D+00 0.000000000000D+00 0.358402762746D+00 +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/moments b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/moments new file mode 100644 index 00000000..e542789b --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/moments @@ -0,0 +1,3 @@ +# Electronic transition moments of ridft_escf, IRREP a1 electric dipole (length) / electric dipole (velocity) / magnetic dipole + 0.00000000000000E+00 0.00000000000000E+00 0.84329723976634E+00 0.00000000000000E+00 0.00000000000000E+00 0.57480592388182E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 + 0.55847475420793E+00 0.90714945054624E-01 -.21300151558211E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/mos b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/mos new file mode 100644 index 00000000..8f6dc5c1 --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/mos @@ -0,0 +1,65 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft_escf <--- +# SCF total energy is -76.3430061827 a.u. +# + 1 a1 eigenvalue=-.18750508709289D+02 nsaos=9 +0.98888285264982D+00-.39493976376778D-010.20905902050347D-01-.19031001297764D-02 +0.26889539268902D-02-.29601265244288D-05-.21439288622702D-04-.20655169262538D-03 +-.55320919468651D-02 + 2 a1 eigenvalue=-.90851751682855D+00 nsaos=9 +0.27589333064245D+000.55065727546552D+000.31290696499271D+000.14817499266975D+00 +0.39160726089961D-010.71343979735823D-020.16686568536482D-010.26708840530685D+00 +-.71835862638173D-02 + 3 a1 eigenvalue=-.31010309248351D+00 nsaos=9 +-.11720685513789D+00-.23467249364904D+00-.34807336754401D+000.54726247046037D+00 +0.37191653177438D+000.26359520099723D-01-.59070936691341D-030.26158508582197D+00 +0.77613456531407D-01 + 4 a1 eigenvalue=0.33880365782503D-01 nsaos=9 +0.11121506635663D+000.20570538101468D+000.95309977196394D+000.26143779387926D+00 +0.33143684786363D+000.10658427236447D-010.45551438406351D-02-.20556163266066D+00 +-.11447808236269D+01 + 5 a1 eigenvalue=0.63290456660782D+00 nsaos=9 +0.11744192224402D+000.38719665001926D+000.10471989126881D+000.42615365174415D+00 +0.32456258933934D+000.12655504575866D-01-.68083797807409D-01-.15456882129533D+01 +0.78629435472087D+00 + 6 a1 eigenvalue=0.87575681112076D+00 nsaos=9 +0.15270626951237D+000.70528074578760D+00-.50113958488357D+00-.82656722042267D+00 +0.10754032517841D+01-.22868278846841D-02-.24429214260011D-01-.36617113192497D+00 +0.97597443331919D-01 + 7 a1 eigenvalue=0.11090084463044D+01 nsaos=9 +0.27398015095273D+000.17527674254765D+01-.29694703626107D+010.32993691914417D+00 +-.10382629900539D+01-.64331600290066D-020.91890146354417D-010.84719159883542D+00 +0.77659870435463D+00 + 8 a1 eigenvalue=0.24786255817722D+01 nsaos=9 +0.46319531691818D-020.45398869339696D-01-.12200969472298D+00-.17059490288695D-01 +-.77548988071190D-010.98228140406433D+00-.18442480914955D+000.10844362190523D+00 +0.60123600359036D-02 + 9 a1 eigenvalue=0.28601352378048D+01 nsaos=9 +-.26677051777747D-01-.30060428686750D+000.87881778575445D+00-.46910658840711D-01 +0.51017787185730D+000.18833271287814D+000.10407894104993D+01-.88047213915654D+00 +0.61988891363412D-02 + 1 a2 eigenvalue=0.24953622070803D+01 nsaos=1 +0.10000000000000D+01 + 1 b1 eigenvalue=-.47815358748252D+00 nsaos=5 +0.51535931403582D+000.22595816435737D+000.34639691730494D-010.45879756347292D+00 +0.10686301415079D+00 + 2 b1 eigenvalue=0.11344203516469D+00 nsaos=5 +-.39890166755007D+00-.61272099729138D+00-.10628762947408D-010.21050708299173D+00 +0.18129609397684D+01 + 3 b1 eigenvalue=0.54373989522205D+00 nsaos=5 +0.31071940430368D+000.60182725016392D+00-.72967585316286D-01-.14912958551644D+01 +0.10960461381881D+01 + 4 b1 eigenvalue=0.10199198628597D+01 nsaos=5 +0.95454363616125D+00-.16229574186838D+010.47655002679930D-010.26319278380801D+00 +0.11226331350425D+01 + 5 b1 eigenvalue=0.30054674256180D+01 nsaos=5 +-.57134595232647D-010.62423230127164D+000.11108932806514D+01-.93549840087916D+00 +0.15230344351515D+00 + 1 b2 eigenvalue=-.23515017537962D+00 nsaos=3 +0.63593443543384D+000.51545135857241D+000.26466612082328D-01 + 2 b2 eigenvalue=0.86084487050918D+00 nsaos=3 +-.96557759191277D+000.10350682537711D+01-.34232008058915D-02 + 3 b2 eigenvalue=0.25278406509898D+01 nsaos=3 +-.20143570404837D-01-.10102602851115D-010.99964383664440D+00 +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/not.converged b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/not.converged new file mode 100644 index 00000000..a7cf45df --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/not.converged @@ -0,0 +1,10 @@ +$convcrit + energy 6.0000000 + cartesian gradient 3.0000000 + cycles 20 + previous value -75.9867015467 +$convinfo + energy change : actual value = -75.99 threshold = 0.1000E-05 + geom. gradient : actual value = 0.1344 threshold = 0.1000E-02 +$convergence not reached +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/optinfo b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/optinfo new file mode 100644 index 00000000..ee7135e7 --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/optinfo @@ -0,0 +1,22 @@ +$optinfo internal + gdiistep off + trostep on + calchess off + iteration 2 + ndiis 1 + itrvec 0 + tradius 1.500000000000E-01 + actrad 1.500000000001E-01 + energyo -7.598670154670E+01 + predengy -1.952451531421E-02 + trnvec + 0.000000000000D+00 0.000000000000D+00 + displ + 0.105614818739D+00 0.106515304359D+00 + dxyz + 0.000000000000D+00 0.000000000000D+00 0.231399323369D-01 + 0.117493670788D+00 0.000000000000D+00 -0.115699661685D-01 + -0.117493670788D+00 0.000000000000D+00 -0.115699661685D-01 + grado + -0.134439689523D+00 -0.103584593970D+00 +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/sing_a1 b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/sing_a1 new file mode 100644 index 00000000..dc2985a6 --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/sing_a1 @@ -0,0 +1,16 @@ +$title +ridft_escf +$symmetry c2v +$tensor space dimension 24 +$scfinstab rpas +$current subspace dimension 1 +$current iteration converged +$eigenpairs + 1 eigenvalue = 0.1269529936162997D+00 +0.29409574566829D-040.37933166121274D-04-.44059158359806D-040.35576264176866D-04 +0.94804187832518D-05-.13929453397832D-05-.23473160470837D-01-.12010116126779D-01 +0.15291383490632D-02-.59686419657036D-02-.22686886575564D-02-.52767329161078D-03 +0.99607539352866D+00-.25722705961586D-010.10479848764577D-01-.41132851584892D-02 +0.19894704078419D-02-.50332563593665D-030.73735435346191D-01-.19007506871135D-01 +-.96611259860998D-02-.11862042810118D-020.20235165616309D-010.40364746613283D-03 +$end diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/statistics b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/statistics new file mode 100644 index 00000000..67503a5a --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/statistics @@ -0,0 +1,160 @@ + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft_escf <--- + + integral neglect threshold : 0.33E-10 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + cpu-time for construction of rho : 0.001 s + + + + -------------------- 1.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.001 s + wall-time for xc part : 0.001 s + + eigenvalue 1 after current iteration: 0.13149720D+00 + + + -------------------- 2.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.001 s + wall-time for xc part : 0.001 s + + eigenvalue 1 after current iteration: 0.12706202D+00 + + + -------------------- 3.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.001 s + wall-time for xc part : 0.001 s + + eigenvalue 1 after current iteration: 0.12694642D+00 + + + -------------------- 4.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.001 s + wall-time for xc part : 0.001 s + + eigenvalue 1 after current iteration: 0.12694603D+00 + + + -------------------- 5.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.001 s + wall-time for xc part : 0.001 s + + eigenvalue 1 after current iteration: 0.12694602D+00 + + + -------------------- 6.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.001 s + wall-time for xc part : 0.001 s + + eigenvalue 1 after current iteration: 0.12694602D+00 + eigenvalue 1 after current iteration: 0.12694602D+00 + cpu-time for construction of rho : 0.003 s + + + + -------------------- 7.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.004 s + wall-time for xc part : 0.004 s + + eigenvalue 1 after current iteration: 0.12695299D+00 + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.006 s + wall-time for xc part : 0.006 s + + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.004 s + wall-time for xc part : 0.004 s + + + + -------------------- 1.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.001 s + wall-time for xc part : 0.001 s + + + + -------------------- 2.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.001 s + wall-time for xc part : 0.001 s + + + + -------------------- 3.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.001 s + wall-time for xc part : 0.001 s + + + + -------------------- 4.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.001 s + wall-time for xc part : 0.001 s + + + + -------------------- 5.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.001 s + wall-time for xc part : 0.001 s + + + + -------------------- 6.ITERATION -------------------- + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.004 s + wall-time for xc part : 0.004 s + + cpu-time for ri-coulomb part : 0.000 s + wall-time for ri-coulomb part : 0.000 s + + cpu-time for xc part : 0.004 s + wall-time for xc part : 0.004 s + + cpu-time for xc part : 0.010 s + + + egrad : cpu elapsed 0.091 s + wall 0.092 s diff --git a/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/statpt_stdout b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/statpt_stdout new file mode 100644 index 00000000..8c8dd9b5 --- /dev/null +++ b/tests/test_data/testing/run_itest/ridft_egrad_statpt_h2o_ex_irrep/outputs/statpt/statpt_stdout @@ -0,0 +1,123 @@ + + statpt (fedora) : TURBOMOLE rev. V7-7-1 compiled 3 Feb 2023 at 10:04:44 + Copyright (C) 2023 TURBOMOLE GmbH, Karlsruhe + + + 2024-03-14 08:40:08.152 + + + + this is S T A T P T + + + hessian and coordinate update for + stationary point search + + by barbara unterreiner, marek sierka, + and reinhart ahlrichs + + quantum chemistry group + universitaet karlsruhe + germany + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.72557892 o 8.000 0 + 1.41713421 0.00000000 0.36278946 h 1.000 0 + -1.41713421 0.00000000 0.36278946 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 -0.60378908 + center of nuclear charge: 0.00000000 0.00000000 -0.50790525 + Keyword $statpt not found - using default options + + *************** Stationary point options ****************** + ************************************************************ + Maximum allowed trust radius: 3.000000E-01 + Minimum allowed trust radius: 1.000000E-03 + Initial trust radius: 1.500000E-01 + GDIIS used if gradient norm < 1.000000E-02 + Number of previous steps for GDIIS: 5 + Hessian update method: BFGS + *** Convergence criteria *** + Threshold for energy change: 1.000000E-06 + Threshold for max displacement element: 1.000000E-03 + Threshold for max gradient element : 1.000000E-03 + Threshold for RMS of displacement: 5.000000E-04 + Threshold for RMS of gradient: 5.000000E-04 + ************************************************************ + + + Keyword $statp missing in file + + Keyword $statpt not found - using default options + Number of symmetry restricted degrees of freedom: 3 + Constituted by: 1 translational degrees of freedom + 0 rotational degrees of freedom + 2 internal degrees of freedom + + + Keyword $optinfo missing in file + + ************************************************************************* + ATOM CARTESIAN COORDINATES + 1 o 0.00000000000000 0.00000000000000 -0.72557892405437 + 2 h 1.41713420892173 0.00000000000000 0.36278946202719 + 3 h -1.41713420892173 0.00000000000000 0.36278946202719 + ************************************************************************* + ATOM CARTESIAN GRADIENTS + 1 o 0.00000000000000 0.00000000000000 0.02385920008147 + 2 h -0.11070393517652 0.00000000000000 -0.01192160850611 + 3 h 0.11070393517652 0.00000000000000 -0.01192160850611 + ************************************************************************* + + norm of actual CARTESIAN gradient: 1.59262E-01 + norm of actual INTERNAL gradient: 1.69717E-01 + + ENERGY = -75.9867015467 a.u.; # of cycle = 1 + + + Keyword $hessapprox missing in file + + Using approximate Hessian in internal coordinates + Number of zero Hessian eigenvalues: 0 + + Results of the TRO shift search + Final shift: -6.14083E-01 residual -4.81004E-14 + Final step radius: 1.50000E-01 + + Transforming internal coordinate displacements to Cartesian space + Iteration 1 residual norm 1.500000E-01 + Iteration 2 residual norm 5.553918E-03 + Iteration 3 residual norm 8.472364E-06 + Iteration 4 residual norm 1.724899E-11 + Transformation converged + Residual norm: 1.724899E-11 after 4 iterations + + ****************************************************************** + CONVERGENCE INFORMATION + + Converged? Value Criterion + Energy change no 75.9867015 0.0000010 + RMS of displacement no 0.1060660 0.0005000 + RMS of gradient no 0.1200079 0.0005000 + MAX displacement no 0.1065153 0.0010000 + MAX gradient no 0.1344397 0.0010000 + ****************************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.02 seconds + total wall-time : 0.02 seconds + ------------------------------------------------------------------------ + + **** statpt : all done **** + + + 2024-03-14 08:40:08.158 + diff --git a/tests/test_testing.py b/tests/test_testing.py index 25d7a00a..12ade2a9 100644 --- a/tests/test_testing.py +++ b/tests/test_testing.py @@ -35,7 +35,7 @@ import turbomoleio.testing from turbomoleio.input.utils import get_define_template -from turbomoleio.output.files import EscfOutput, ScfOutput +from turbomoleio.output.files import EgradOutput, EscfOutput, ScfOutput, StatptOutput from turbomoleio.output.states import EigerOutput from turbomoleio.testing import ( ARRAYS_DIFFER, @@ -515,11 +515,47 @@ def test_run_itest_define_fail(self, test_data, mocker, delete_tmp_dir): executables="dscf", define_options=define_opt, coord_filename="h2o", - control_reference_filename="dscf_h2o_std", + control_reference_filename="testing_dscf_h2o_std", file_classes=ScfOutput, test_data=test_data, ) + def test_run_itest_exec_fail(self, test_data, mocker, delete_tmp_dir): + from turbomoleio.testing import DefineRunner, ItestError + + with temp_dir(delete_tmp_dir): + define_opt = get_define_template("dscf") + ref_test_dir = test_data / "testing" / "run_itest" / "dscf_h2o_std" + # Mock the run_full method of the DefineRunner + # This copies the control file generated by run_full + copy_files = get_define_control(ref_test_dir / "define", return_value=True) + mocker.patch.object(DefineRunner, "run_full", side_effect=copy_files) + # Mock subprocess for the execution of the turbomole executables + mock_subprocess_Popen = mocker.patch.object(subprocess, "Popen") + # Manually remove subprocess from the list of loaded modules + # because it is used deep down in run_itest (actually in numpy, which + # is used in the assert_almost_equal method). + if "subprocess" in sys.modules: + sys.modules.pop("subprocess") + mock_subprocess_Popen.return_value.communicate.return_value = ( + "stdout", + "stderr", + ) + mock_subprocess_Popen.return_value.wait.return_value = 555 + with pytest.raises( + ItestError, match=r"Executable dscf has failed with return code 555" + ): + assert run_itest( + executables="dscf", + define_options=define_opt, + coord_filename="h2o", + control_reference_filename="testing_dscf_h2o_std", + file_classes=ScfOutput, + # arguments=None, + # datagroups_options=None, + test_data=test_data, + ) + def test_run_itest_1exec(self, test_data, mocker, delete_tmp_dir): with temp_dir(delete_tmp_dir): @@ -568,7 +604,7 @@ def get_eiger_output(): executables="dscf", define_options=define_opt, coord_filename="h2o", - control_reference_filename="dscf_h2o_std", + control_reference_filename="testing_dscf_h2o_std", file_classes=ScfOutput, # arguments=None, # datagroups_options=None, @@ -632,9 +668,275 @@ def set_eiger_runner_out(): executables=["ridft", "escf"], define_options=define_opt, coord_filename="h2o", - control_reference_filename="ridft_escf_h2o_std", + control_reference_filename="testing_ridft_escf_h2o_std", file_classes=[ScfOutput, EscfOutput], arguments=["-fakearg", None], # datagroups_options=None, test_data=test_data, ) + + def test_run_itest_with_gradient(self, test_data, mocker, delete_tmp_dir): + + with temp_dir(delete_tmp_dir): + define_opt = get_define_template("ridft_escf") + ref_test_dir = ( + test_data / "testing" / "run_itest" / "ridft_egrad_statpt_h2o_ex_irrep" + ) + # Mock the run_full method of the DefineRunner + # This copies the control file generated by run_full + copy_files = get_define_control(ref_test_dir / "define", return_value=True) + mocker.patch.object(DefineRunner, "run_full", side_effect=copy_files) + # Mock subprocess for the execution of the turbomole executables + mock_subprocess_Popen = mocker.patch.object(subprocess, "Popen") + # Manually remove subprocess from the list of loaded modules + # because it is used deep down in run_itest (actually in numpy, which + # is used in the assert_almost_equal method). + if "subprocess" in sys.modules: + sys.modules.pop("subprocess") + + executables = ["ridft", "egrad", "statpt"] + stdouts = [ + open( + ref_test_dir / "outputs" / executable / f"{executable}_stdout" + ).read() + for executable in executables + ] + copy_files = get_copy_files( + [ref_test_dir / "outputs" / executable for executable in executables], + return_value=[ + (program_stdout, "ended normally") for program_stdout in stdouts + ], + ) + + mock_subprocess_Popen.return_value.communicate.side_effect = copy_files + mock_subprocess_Popen.return_value.wait.return_value = 0 + # Mock the EigerRunner + mock_eiger_runner = mocker.patch.object(turbomoleio.testing, "EigerRunner") + + eiger_stdouts = [] + eiger_outputs = [] + for executable in executables: + eiger_stdout = open( + ref_test_dir / "outputs" / "eiger" / f"{executable}_eiger_output" + ).read() + eiger_stdouts.append(eiger_stdout) + eiger_outputs.append(EigerOutput.from_string(eiger_stdout)) + + def set_eiger_runner_out(): + mock_eiger_runner.return_value.out = "some eiger stdout" + + mock_eiger_runner.return_value.run.side_effect = set_eiger_runner_out + + mock_eiger_runner.return_value.get_eiger_output.side_effect = eiger_outputs + + # mocker.spy() #spy the temp_dir to inspect things there ? + assert run_itest( + executables=executables, + define_options=define_opt, + coord_filename="h2o", + control_reference_filename="testing_ridft_egrad_statpt_h2o_ex_irrep", + file_classes=[ScfOutput, EgradOutput, StatptOutput], + arguments=None, + # datagroups_options=None, + test_data=test_data, + ) + + def test_run_itest_with_gradient_missing(self, test_data, mocker, delete_tmp_dir): + + with temp_dir(delete_tmp_dir): + define_opt = get_define_template("ridft_escf") + ref_test_dir = ( + test_data / "testing" / "run_itest" / "ridft_egrad_statpt_h2o_ex_irrep" + ) + # Mock the run_full method of the DefineRunner + # This copies the control file generated by run_full + copy_files = get_define_control(ref_test_dir / "define", return_value=True) + mocker.patch.object(DefineRunner, "run_full", side_effect=copy_files) + # Mock subprocess for the execution of the turbomole executables + mock_subprocess_Popen = mocker.patch.object(subprocess, "Popen") + # Manually remove subprocess from the list of loaded modules + # because it is used deep down in run_itest (actually in numpy, which + # is used in the assert_almost_equal method). + if "subprocess" in sys.modules: + sys.modules.pop("subprocess") + + executables = ["ridft", "egrad", "statpt"] + stdouts = [ + open( + ref_test_dir / "outputs" / executable / f"{executable}_stdout" + ).read() + for executable in executables + ] + copy_files = get_copy_files( + [ref_test_dir / "outputs" / executable for executable in executables], + return_value=[ + (program_stdout, "ended normally") for program_stdout in stdouts + ], + ) + + def copy_files_remove_gradient(): + return_value = copy_files() + if os.path.exists("gradient"): + os.remove("gradient") + return return_value + + mock_subprocess_Popen.return_value.communicate.side_effect = ( + copy_files_remove_gradient + ) + mock_subprocess_Popen.return_value.wait.return_value = 0 + # Mock the EigerRunner + mock_eiger_runner = mocker.patch.object(turbomoleio.testing, "EigerRunner") + + eiger_stdouts = [] + eiger_outputs = [] + for executable in executables: + eiger_stdout = open( + ref_test_dir / "outputs" / "eiger" / f"{executable}_eiger_output" + ).read() + eiger_stdouts.append(eiger_stdout) + eiger_outputs.append(EigerOutput.from_string(eiger_stdout)) + + def set_eiger_runner_out(): + mock_eiger_runner.return_value.out = "some eiger stdout" + + mock_eiger_runner.return_value.run.side_effect = set_eiger_runner_out + + mock_eiger_runner.return_value.get_eiger_output.side_effect = eiger_outputs + + with pytest.raises(AssertionError, match=r"The gradient should be there."): + run_itest( + executables=executables, + define_options=define_opt, + coord_filename="h2o", + control_reference_filename="testing_" + "ridft_egrad_statpt_h2o_ex_irrep", + file_classes=[ScfOutput, EgradOutput, StatptOutput], + arguments=None, + # datagroups_options=None, + test_data=test_data, + ) + + def test_run_itest_with_energy_missing(self, test_data, mocker, delete_tmp_dir): + + with temp_dir(delete_tmp_dir): + define_opt = get_define_template("dscf") + ref_test_dir = test_data / "testing" / "run_itest" / "dscf_h2o_std" + # Mock the run_full method of the DefineRunner + # This copies the control file generated by run_full + copy_files = get_define_control(ref_test_dir / "define", return_value=True) + mocker.patch.object(DefineRunner, "run_full", side_effect=copy_files) + # Mock subprocess for the execution of the turbomole executables + mock_subprocess_Popen = mocker.patch.object(subprocess, "Popen") + # Manually remove subprocess from the list of loaded modules + # because it is used deep down in run_itest (actually in numpy, which + # is used in the assert_almost_equal method). + if "subprocess" in sys.modules: + sys.modules.pop("subprocess") + program_stdout = open( + ref_test_dir / "outputs" / "dscf" / "dscf_stdout" + ).read() + copy_files = get_copy_files( + ref_test_dir / "outputs" / "dscf", + return_value=(program_stdout, "ended normally"), + ) + + def copy_files_remove_energy(): + return_value = copy_files() + if os.path.exists("energy"): + os.remove("energy") + return return_value + + mock_subprocess_Popen.return_value.communicate.side_effect = ( + copy_files_remove_energy + ) + mock_subprocess_Popen.return_value.wait.return_value = 0 + # Mock the EigerRunner + mock_eiger_runner = mocker.patch.object(turbomoleio.testing, "EigerRunner") + + eiger_stdout = open( + ref_test_dir / "outputs" / "eiger" / "dscf_eiger_output" + ).read() + + def set_eiger_runner_out(): + mock_eiger_runner.return_value.out = eiger_stdout + + mock_eiger_runner.return_value.run.side_effect = set_eiger_runner_out + + def get_eiger_output(): + return EigerOutput.from_string(eiger_stdout) + + mock_eiger_runner.return_value.get_eiger_output.side_effect = ( + get_eiger_output + ) + + with pytest.raises(AssertionError, match=r"The energy should be there."): + run_itest( + executables="dscf", + define_options=define_opt, + coord_filename="h2o", + control_reference_filename="testing_dscf_h2o_std", + file_classes=ScfOutput, + # arguments=None, + # datagroups_options=None, + test_data=test_data, + ) + + def test_run_itest_fail_control(self, test_data, mocker, delete_tmp_dir): + + with temp_dir(delete_tmp_dir): + define_opt = get_define_template("dscf") + ref_test_dir = test_data / "testing" / "run_itest" / "dscf_h2o_std" + # Mock the run_full method of the DefineRunner + # This copies the control file generated by run_full + copy_files = get_define_control(ref_test_dir / "define", return_value=True) + mocker.patch.object(DefineRunner, "run_full", side_effect=copy_files) + # Mock subprocess for the execution of the turbomole executables + mock_subprocess_Popen = mocker.patch.object(subprocess, "Popen") + # Manually remove subprocess from the list of loaded modules + # because it is used deep down in run_itest (actually in numpy, which + # is used in the assert_almost_equal method). + if "subprocess" in sys.modules: + sys.modules.pop("subprocess") + program_stdout = open( + ref_test_dir / "outputs" / "dscf" / "dscf_stdout" + ).read() + copy_files = get_copy_files( + ref_test_dir / "outputs" / "dscf", + return_value=(program_stdout, "ended normally"), + ) + mock_subprocess_Popen.return_value.communicate.side_effect = copy_files + mock_subprocess_Popen.return_value.wait.return_value = 0 + # Mock the EigerRunner + mock_eiger_runner = mocker.patch.object(turbomoleio.testing, "EigerRunner") + + eiger_stdout = open( + ref_test_dir / "outputs" / "eiger" / "dscf_eiger_output" + ).read() + + def set_eiger_runner_out(): + mock_eiger_runner.return_value.out = eiger_stdout + + mock_eiger_runner.return_value.run.side_effect = set_eiger_runner_out + + def get_eiger_output(): + return EigerOutput.from_string(eiger_stdout) + + mock_eiger_runner.return_value.get_eiger_output.side_effect = ( + get_eiger_output + ) + + with pytest.raises( + AssertionError, + match=r"Datagroup does not match to any of the references: " + r"\$somevalue 5", + ): + run_itest( + executables="dscf", + define_options=define_opt, + coord_filename="h2o", + control_reference_filename="testing_dscf_h2o_std", + file_classes=ScfOutput, + arguments="-fakearg", + datagroups_options={"somevalue": "5"}, + test_data=test_data, + )