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@ -13,7 +13,7 @@ function run() {
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qp set scf_utils thresh_scf 1.e-10
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qp set dft_keywords exchange_functional $functional
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qp set dft_keywords correlation_functional $functional
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qp set ao_two_e_erf_ints mu_erf 0.5
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qp set hamiltonian mu_erf 0.5
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qp set becke_numerical_grid grid_type_sgn 1
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qp_reset --mos $1
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qp run rs_ks_scf
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@ -8,15 +8,15 @@ function run_Ne() {
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rm -rf Ne_tc_scf
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echo Ne > Ne.xyz
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qp create_ezfio -b cc-pcvdz Ne.xyz -o Ne_tc_scf
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qp run scf
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qp run scf
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qp set ao_two_e_erf_ints mu_erf 0.87
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qp set hamiltonian mu_erf 0.87
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qp set tc_keywords j1b_type 3
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qp set tc_keywords j1b_pen [1.5]
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qp set tc_keywords bi_ortho True
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qp set tc_keywords j1b_pen [1.5]
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qp set tc_keywords bi_ortho True
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qp set tc_keywords test_cycle_tc True
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qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
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qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
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eref=-128.552134
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energy="$(qp get tc_scf bitc_energy)"
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eq $energy $eref 1e-6
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@ -24,22 +24,22 @@ function run_Ne() {
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@test "Ne" {
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run_Ne
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run_Ne
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}
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function run_C() {
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rm -rf C_tc_scf
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echo C > C.xyz
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qp create_ezfio -b cc-pcvdz C.xyz -o C_tc_scf -m 3
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qp run scf
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qp run scf
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qp set ao_two_e_erf_ints mu_erf 0.87
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qp set hamiltonian mu_erf 0.87
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qp set tc_keywords j1b_type 3
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qp set tc_keywords j1b_pen [1.5]
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qp set tc_keywords bi_ortho True
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qp set tc_keywords j1b_pen [1.5]
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qp set tc_keywords bi_ortho True
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qp set tc_keywords test_cycle_tc True
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qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
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qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
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eref=-37.691254356408791
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energy="$(qp get tc_scf bitc_energy)"
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eq $energy $eref 1e-6
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@ -47,7 +47,7 @@ function run_C() {
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@test "C" {
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run_C
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run_C
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}
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@ -55,15 +55,15 @@ function run_O() {
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rm -rf O_tc_scf
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echo O > O.xyz
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qp create_ezfio -b cc-pcvdz O.xyz -o O_tc_scf -m 3
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qp run scf
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qp run scf
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qp set ao_two_e_erf_ints mu_erf 0.87
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qp set hamiltonian mu_erf 0.87
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qp set tc_keywords j1b_type 3
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qp set tc_keywords j1b_pen [1.5]
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qp set tc_keywords bi_ortho True
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qp set tc_keywords j1b_pen [1.5]
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qp set tc_keywords bi_ortho True
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qp set tc_keywords test_cycle_tc True
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qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
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qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
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eref=-74.814687229354590
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energy="$(qp get tc_scf bitc_energy)"
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eq $energy $eref 1e-6
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@ -71,7 +71,7 @@ function run_O() {
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@test "O" {
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run_O
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run_O
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}
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@ -79,16 +79,16 @@ function run_O() {
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function run_ch2() {
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rm -rf ch2_tc_scf
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cp ${QP_ROOT}/tests/input/ch2.xyz .
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qp create_ezfio -b "C:cc-pcvdz|H:cc-pvdz" ch2.xyz -o ch2_tc_scf
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qp run scf
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qp create_ezfio -b "C:cc-pcvdz|H:cc-pvdz" ch2.xyz -o ch2_tc_scf
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qp run scf
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qp set ao_two_e_erf_ints mu_erf 0.87
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qp set hamiltonian mu_erf 0.87
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qp set tc_keywords j1b_type 3
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qp set tc_keywords j1b_pen '[1.5,10000,10000]'
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qp set tc_keywords bi_ortho True
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qp set tc_keywords test_cycle_tc True
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qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
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qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
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eref=-38.903247818077737
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energy="$(qp get tc_scf bitc_energy)"
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eq $energy $eref 1e-6
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@ -96,6 +96,6 @@ function run_ch2() {
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@test "ch2" {
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run_ch2
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run_ch2
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}
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