Updated reference files for integration tests.

Matgenix · Feb 22, 2024 · d8e2108 · d8e2108
1 parent 72a2a17
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Showing 258 changed files with 311 additions and 310 deletions.
diff --git a/turbomoleio/testfiles/integration/control/dscf_aoforce_h2o_sym b/turbomoleio/testfiles/integration/control/dscf_aoforce_h2o_sym
@@ -54,8 +54,8 @@ $energy    file=energy
 $grad    file=gradient
 $forceapprox    file=forceapprox
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $rundimensions
    natoms=3

diff --git a/turbomoleio/testfiles/integration/control/dscf_aoforce_nh3_sym b/turbomoleio/testfiles/integration/control/dscf_aoforce_nh3_sym
@@ -52,8 +52,8 @@ $energy    file=energy
 $grad    file=gradient
 $forceapprox    file=forceapprox
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $rundimensions
    natoms=4

diff --git a/turbomoleio/testfiles/integration/control/dscf_escf_h2o_charged b/turbomoleio/testfiles/integration/control/dscf_escf_h2o_charged
@@ -64,8 +64,8 @@ $soes
  b2          10
 $denconv 1d-7
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $scforbitalshift  closedshell=.05
 $rundimensions

diff --git a/turbomoleio/testfiles/integration/control/dscf_escf_h2o_std b/turbomoleio/testfiles/integration/control/dscf_escf_h2o_std
@@ -54,8 +54,8 @@ $soes
  a            8
 $denconv 1d-7
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $rundimensions
    natoms=3

diff --git a/turbomoleio/testfiles/integration/control/dscf_escf_h2o_triplet b/turbomoleio/testfiles/integration/control/dscf_escf_h2o_triplet
@@ -60,8 +60,8 @@ $soes
  b2          10
 $denconv 1d-7
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $rundimensions
    natoms=3

diff --git a/turbomoleio/testfiles/integration/control/dscf_escf_nh3_charged b/turbomoleio/testfiles/integration/control/dscf_escf_nh3_charged
@@ -61,8 +61,8 @@ $soes
  e           10
 $denconv 1d-7
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $scforbitalshift  closedshell=.05
 $rundimensions

diff --git a/turbomoleio/testfiles/integration/control/dscf_escf_nh3_set_dict b/turbomoleio/testfiles/integration/control/dscf_escf_nh3_set_dict
@@ -60,8 +60,8 @@ $soes
  a2           5
 $denconv 1d-7
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $rundimensions
    natoms=4

diff --git a/turbomoleio/testfiles/integration/control/dscf_escf_nh3_std b/turbomoleio/testfiles/integration/control/dscf_escf_nh3_std
@@ -54,8 +54,8 @@ $soes
  a            8
 $denconv 1d-7
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $rundimensions
    natoms=4

diff --git a/turbomoleio/testfiles/integration/control/dscf_escf_nh3_triplet b/turbomoleio/testfiles/integration/control/dscf_escf_nh3_triplet
@@ -57,8 +57,8 @@ $soes
  e           10
 $denconv 1d-7
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $rundimensions
    natoms=4

diff --git a/turbomoleio/testfiles/integration/control/dscf_escf_relax_h2o_nosym b/turbomoleio/testfiles/integration/control/dscf_escf_relax_h2o_nosym
@@ -54,8 +54,8 @@ $soes
  a           10
 $denconv 1d-7
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $rundimensions
    natoms=3

diff --git a/turbomoleio/testfiles/integration/control/dscf_escf_relax_nh3_nosym b/turbomoleio/testfiles/integration/control/dscf_escf_relax_nh3_nosym
@@ -54,8 +54,8 @@ $soes
  a           10
 $denconv 1d-7
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $rundimensions
    natoms=4

diff --git a/turbomoleio/testfiles/integration/control/dscf_grad_statpt_h2o_sym b/turbomoleio/testfiles/integration/control/dscf_grad_statpt_h2o_sym
@@ -55,8 +55,8 @@ $energy    file=energy
 $grad    file=gradient
 $forceapprox    file=forceapprox
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $rundimensions
    natoms=3

diff --git a/turbomoleio/testfiles/integration/control/dscf_grad_statpt_nh3_sym b/turbomoleio/testfiles/integration/control/dscf_grad_statpt_nh3_sym
@@ -53,8 +53,8 @@ $energy    file=energy
 $grad    file=gradient
 $forceapprox    file=forceapprox
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $rundimensions
    natoms=4

diff --git a/turbomoleio/testfiles/integration/control/dscf_h2o_cosmo b/turbomoleio/testfiles/integration/control/dscf_h2o_cosmo
@@ -51,8 +51,8 @@ $energy    file=energy
 $grad    file=gradient
 $forceapprox    file=forceapprox
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $rundimensions
    natoms=3

diff --git a/turbomoleio/testfiles/integration/control/dscf_h2o_ired b/turbomoleio/testfiles/integration/control/dscf_h2o_ired
@@ -53,8 +53,8 @@ $energy    file=energy
 $grad    file=gradient
 $forceapprox    file=forceapprox
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $rundimensions
    natoms=3

diff --git a/turbomoleio/testfiles/integration/control/dscf_h2o_std b/turbomoleio/testfiles/integration/control/dscf_h2o_std
@@ -51,8 +51,8 @@ $energy    file=energy
 $grad    file=gradient
 $forceapprox    file=forceapprox
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $rundimensions
    natoms=3

diff --git a/turbomoleio/testfiles/integration/control/dscf_nh3_copymo_alpha_unpaired b/turbomoleio/testfiles/integration/control/dscf_nh3_copymo_alpha_unpaired
@@ -56,8 +56,8 @@ $energy    file=energy
 $grad    file=gradient
 $forceapprox    file=forceapprox
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $scforbitalshift  closedshell=.05
 $rundimensions

diff --git a/turbomoleio/testfiles/integration/control/dscf_nh3_copymo_mos b/turbomoleio/testfiles/integration/control/dscf_nh3_copymo_mos
@@ -52,8 +52,8 @@ $energy    file=energy
 $grad    file=gradient
 $forceapprox    file=forceapprox
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $rundimensions
    natoms=4

diff --git a/turbomoleio/testfiles/integration/control/dscf_nh3_copymo_mos_unpaired b/turbomoleio/testfiles/integration/control/dscf_nh3_copymo_mos_unpaired
@@ -56,8 +56,8 @@ $energy    file=energy
 $grad    file=gradient
 $forceapprox    file=forceapprox
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $scforbitalshift  closedshell=.05
 $rundimensions

diff --git a/turbomoleio/testfiles/integration/control/dscf_nh3_cosmo b/turbomoleio/testfiles/integration/control/dscf_nh3_cosmo
@@ -51,8 +51,8 @@ $energy    file=energy
 $grad    file=gradient
 $forceapprox    file=forceapprox
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $rundimensions
    natoms=4

diff --git a/turbomoleio/testfiles/integration/control/dscf_nh3_disp_DFT-D2 b/turbomoleio/testfiles/integration/control/dscf_nh3_disp_DFT-D2
@@ -51,8 +51,8 @@ $energy    file=energy
 $grad    file=gradient
 $forceapprox    file=forceapprox
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $rundimensions
    natoms=4

diff --git a/turbomoleio/testfiles/integration/control/dscf_nh3_disp_DFT-D3 b/turbomoleio/testfiles/integration/control/dscf_nh3_disp_DFT-D3
@@ -51,8 +51,8 @@ $energy    file=energy
 $grad    file=gradient
 $forceapprox    file=forceapprox
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $rundimensions
    natoms=4

diff --git a/turbomoleio/testfiles/integration/control/dscf_nh3_disp_DFT-D3_BJ b/turbomoleio/testfiles/integration/control/dscf_nh3_disp_DFT-D3_BJ
@@ -51,8 +51,8 @@ $energy    file=energy
 $grad    file=gradient
 $forceapprox    file=forceapprox
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $rundimensions
    natoms=4

diff --git a/turbomoleio/testfiles/integration/control/dscf_nh3_ecp_atom b/turbomoleio/testfiles/integration/control/dscf_nh3_ecp_atom
@@ -53,8 +53,8 @@ $energy    file=energy
 $grad    file=gradient
 $forceapprox    file=forceapprox
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $rundimensions
    natoms=4

diff --git a/turbomoleio/testfiles/integration/control/dscf_nh3_ired b/turbomoleio/testfiles/integration/control/dscf_nh3_ired
@@ -52,8 +52,8 @@ $energy    file=energy
 $grad    file=gradient
 $forceapprox    file=forceapprox
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $rundimensions
    natoms=4

diff --git a/turbomoleio/testfiles/integration/control/dscf_nh3_std b/turbomoleio/testfiles/integration/control/dscf_nh3_std
@@ -51,8 +51,8 @@ $energy    file=energy
 $grad    file=gradient
 $forceapprox    file=forceapprox
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $rundimensions
    natoms=4

diff --git a/turbomoleio/testfiles/integration/control/dscf_nh3_usemo b/turbomoleio/testfiles/integration/control/dscf_nh3_usemo
@@ -51,8 +51,8 @@ $energy    file=energy
 $grad    file=gradient
 $forceapprox    file=forceapprox
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $rundimensions
    natoms=4

diff --git a/turbomoleio/testfiles/integration/control/jobex_dscf_h2o_sym b/turbomoleio/testfiles/integration/control/jobex_dscf_h2o_sym
@@ -55,8 +55,8 @@ $energy    file=energy
 $grad    file=gradient
 $forceapprox    file=forceapprox
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $rundimensions
    natoms=3

diff --git a/turbomoleio/testfiles/integration/control/jobex_dscf_nh3_sym b/turbomoleio/testfiles/integration/control/jobex_dscf_nh3_sym
@@ -53,8 +53,8 @@ $energy    file=energy
 $grad    file=gradient
 $forceapprox    file=forceapprox
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $rundimensions
    natoms=4

diff --git a/turbomoleio/testfiles/integration/control/jobex_riper_graphene b/turbomoleio/testfiles/integration/control/jobex_riper_graphene
@@ -50,8 +50,8 @@ $energy    file=energy
 $grad    file=gradient
 $forceapprox    file=forceapprox
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $ricore      500
 $rij

diff --git a/turbomoleio/testfiles/integration/control/ridft_aoforce_h2o_nosym b/turbomoleio/testfiles/integration/control/ridft_aoforce_h2o_nosym
@@ -53,8 +53,8 @@ $energy    file=energy
 $grad    file=gradient
 $forceapprox    file=forceapprox
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $ricore      500
 $rij

diff --git a/turbomoleio/testfiles/integration/control/ridft_aoforce_nh3_nosym b/turbomoleio/testfiles/integration/control/ridft_aoforce_nh3_nosym
@@ -53,8 +53,8 @@ $energy    file=energy
 $grad    file=gradient
 $forceapprox    file=forceapprox
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $ricore      500
 $rij

diff --git a/turbomoleio/testfiles/integration/control/ridft_egrad_statpt_h2o_ex_irrep b/turbomoleio/testfiles/integration/control/ridft_egrad_statpt_h2o_ex_irrep
@@ -60,8 +60,8 @@ $soes
  a1           1
 $denconv 1d-7
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $ricore      500
 $rij

diff --git a/turbomoleio/testfiles/integration/control/ridft_egrad_statpt_nh3_ex_irrep b/turbomoleio/testfiles/integration/control/ridft_egrad_statpt_nh3_ex_irrep
@@ -58,8 +58,8 @@ $soes
  a1           1
 $denconv 1d-7
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $ricore      500
 $rij

diff --git a/turbomoleio/testfiles/integration/control/ridft_escf_h2o_std b/turbomoleio/testfiles/integration/control/ridft_escf_h2o_std
@@ -62,8 +62,8 @@ $soes
  b2          12
 $denconv 1d-7
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $ricore      500
 $rij

diff --git a/turbomoleio/testfiles/integration/control/ridft_escf_nh3_std b/turbomoleio/testfiles/integration/control/ridft_escf_nh3_std
@@ -59,8 +59,8 @@ $soes
  e           12
 $denconv 1d-7
 $dft
-   functional b-p
-   gridsize   m3
+    functional   b-p
+    gridsize   m3
 $scfconv   7
 $ricore      500
 $rij