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Fixing tests

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This commit is contained in:
Anthony Scemama 2023-10-17 17:52:43 +02:00
parent ad498b073e
commit d4d42f2851
2 changed files with 24 additions and 24 deletions
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2
src/kohn_sham_rs/61.rsks.bats
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@ -13,7 +13,7 @@ function run() {
qp set scf_utils thresh_scf 1.e-10 qp set scf_utils thresh_scf 1.e-10
qp set dft_keywords exchange_functional $functional qp set dft_keywords exchange_functional $functional
qp set dft_keywords correlation_functional $functional qp set dft_keywords correlation_functional $functional
qp set ao_two_e_erf_ints mu_erf 0.5 qp set hamiltonian mu_erf 0.5
qp set becke_numerical_grid grid_type_sgn 1 qp set becke_numerical_grid grid_type_sgn 1
qp_reset --mos $1 qp_reset --mos $1
qp run rs_ks_scf qp run rs_ks_scf

8
src/tc_scf/11.tc_scf.bats
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@ -10,7 +10,7 @@ function run_Ne() {
qp create_ezfio -b cc-pcvdz Ne.xyz -o Ne_tc_scf qp create_ezfio -b cc-pcvdz Ne.xyz -o Ne_tc_scf
qp run scf qp run scf
qp set ao_two_e_erf_ints mu_erf 0.87 qp set hamiltonian mu_erf 0.87
qp set tc_keywords j1b_type 3 qp set tc_keywords j1b_type 3
qp set tc_keywords j1b_pen [1.5] qp set tc_keywords j1b_pen [1.5]
qp set tc_keywords bi_ortho True qp set tc_keywords bi_ortho True
@ -33,7 +33,7 @@ function run_C() {
qp create_ezfio -b cc-pcvdz C.xyz -o C_tc_scf -m 3 qp create_ezfio -b cc-pcvdz C.xyz -o C_tc_scf -m 3
qp run scf qp run scf
qp set ao_two_e_erf_ints mu_erf 0.87 qp set hamiltonian mu_erf 0.87
qp set tc_keywords j1b_type 3 qp set tc_keywords j1b_type 3
qp set tc_keywords j1b_pen [1.5] qp set tc_keywords j1b_pen [1.5]
qp set tc_keywords bi_ortho True qp set tc_keywords bi_ortho True
@ -57,7 +57,7 @@ function run_O() {
qp create_ezfio -b cc-pcvdz O.xyz -o O_tc_scf -m 3 qp create_ezfio -b cc-pcvdz O.xyz -o O_tc_scf -m 3
qp run scf qp run scf
qp set ao_two_e_erf_ints mu_erf 0.87 qp set hamiltonian mu_erf 0.87
qp set tc_keywords j1b_type 3 qp set tc_keywords j1b_type 3
qp set tc_keywords j1b_pen [1.5] qp set tc_keywords j1b_pen [1.5]
qp set tc_keywords bi_ortho True qp set tc_keywords bi_ortho True
@ -82,7 +82,7 @@ function run_ch2() {
qp create_ezfio -b "C:cc-pcvdz|H:cc-pvdz" ch2.xyz -o ch2_tc_scf qp create_ezfio -b "C:cc-pcvdz|H:cc-pvdz" ch2.xyz -o ch2_tc_scf
qp run scf qp run scf
qp set ao_two_e_erf_ints mu_erf 0.87 qp set hamiltonian mu_erf 0.87
qp set tc_keywords j1b_type 3 qp set tc_keywords j1b_type 3
qp set tc_keywords j1b_pen '[1.5,10000,10000]' qp set tc_keywords j1b_pen '[1.5,10000,10000]'
qp set tc_keywords bi_ortho True qp set tc_keywords bi_ortho True