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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

46
src/tc_scf/11.tc_scf.bats
View File

@ -8,15 +8,15 @@ function run_Ne() {
rm -rf Ne_tc_scf rm -rf Ne_tc_scf
echo Ne > Ne.xyz echo Ne > Ne.xyz
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
qp set tc_keywords test_cycle_tc True qp set tc_keywords test_cycle_tc True
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
eref=-128.552134 eref=-128.552134
energy="$(qp get tc_scf bitc_energy)" energy="$(qp get tc_scf bitc_energy)"
eq $energy $eref 1e-6 eq $energy $eref 1e-6
@ -24,22 +24,22 @@ function run_Ne() {
@test "Ne" { @test "Ne" {
run_Ne run_Ne
} }
function run_C() { function run_C() {
rm -rf C_tc_scf rm -rf C_tc_scf
echo C > C.xyz echo C > C.xyz
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
qp set tc_keywords test_cycle_tc True qp set tc_keywords test_cycle_tc True
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
eref=-37.691254356408791 eref=-37.691254356408791
energy="$(qp get tc_scf bitc_energy)" energy="$(qp get tc_scf bitc_energy)"
eq $energy $eref 1e-6 eq $energy $eref 1e-6
@ -47,7 +47,7 @@ function run_C() {
@test "C" { @test "C" {
run_C run_C
} }
@ -55,15 +55,15 @@ function run_O() {
rm -rf O_tc_scf rm -rf O_tc_scf
echo O > O.xyz echo O > O.xyz
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
qp set tc_keywords test_cycle_tc True qp set tc_keywords test_cycle_tc True
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
eref=-74.814687229354590 eref=-74.814687229354590
energy="$(qp get tc_scf bitc_energy)" energy="$(qp get tc_scf bitc_energy)"
eq $energy $eref 1e-6 eq $energy $eref 1e-6
@ -71,7 +71,7 @@ function run_O() {
@test "O" { @test "O" {
run_O run_O
} }
@ -79,16 +79,16 @@ function run_O() {
function run_ch2() { function run_ch2() {
rm -rf ch2_tc_scf rm -rf ch2_tc_scf
cp ${QP_ROOT}/tests/input/ch2.xyz . cp ${QP_ROOT}/tests/input/ch2.xyz .
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
qp set tc_keywords test_cycle_tc True qp set tc_keywords test_cycle_tc True
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
eref=-38.903247818077737 eref=-38.903247818077737
energy="$(qp get tc_scf bitc_energy)" energy="$(qp get tc_scf bitc_energy)"
eq $energy $eref 1e-6 eq $energy $eref 1e-6
@ -96,6 +96,6 @@ function run_ch2() {
@test "ch2" { @test "ch2" {
run_ch2 run_ch2
} }