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added test in fci_tc_bi_ortho
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26
src/fci_tc_bi/13.fci_tc_bi_ortho.bats
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26
src/fci_tc_bi/13.fci_tc_bi_ortho.bats
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@ -0,0 +1,26 @@
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#!/usr/bin/env bats
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source $QP_ROOT/tests/bats/common.bats.sh
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source $QP_ROOT/quantum_package.rc
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function run_O() {
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qp set_file O_tc_scf
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FILE=O_tc_scf/tc_bi_ortho/psi_l_coef_bi_ortho.gz
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if test -f "$FILE"; then
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rm O_tc_scf/tc_bi_ortho/psi*
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fi
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qp set determinants n_det_max 20000
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file=${EZFIO_FILE}.fci_tc_bi_ortho.out
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qp run fci_tc_bi_ortho | tee $file
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eref=-74.971188861115309
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energy="$(grep 'E(before) +rPT2 =' $file | tail -1 | cut -d '=' -f 2)"
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eq $energy $eref 1e-4
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}
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@test "O" {
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run_O
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}
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@ -7,9 +7,9 @@ source $QP_ROOT/quantum_package.rc
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function run_Ne() {
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qp set_file Ne_tc_scf
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qp run cisd
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qp run tc_bi_ortho | tee Ne.ezfio.cisd_tc_bi_ortho.out
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qp run tc_bi_ortho | tee Ne_tc_scf.cisd_tc_bi_ortho.out
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eref=-128.77020441279302
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energy="$(grep "eigval_right_tc_bi_orth =" Ne.ezfio.cisd_tc_bi_ortho.out)"
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energy="$(grep "eigval_right_tc_bi_orth =" Ne_tc_scf.cisd_tc_bi_ortho.out)"
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eq $energy $eref 1e-6
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}
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@ -18,3 +18,32 @@ function run_Ne() {
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run_Ne
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}
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function run_C() {
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qp set_file C_tc_scf
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qp run cisd
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qp run tc_bi_ortho | tee C_tc_scf.cisd_tc_bi_ortho.out
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eref=-37.757536149952514
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energy="$(grep "eigval_right_tc_bi_orth =" C_tc_scf.cisd_tc_bi_ortho.out)"
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eq $energy $eref 1e-6
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}
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@test "C" {
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run_C
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}
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function run_O() {
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qp set_file C_tc_scf
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qp run cisd
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qp run tc_bi_ortho | tee O_tc_scf.cisd_tc_bi_ortho.out
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eref=-74.908518517716161
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energy="$(grep "eigval_right_tc_bi_orth =" O_tc_scf.cisd_tc_bi_ortho.out)"
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eq $energy $eref 1e-6
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}
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@test "O" {
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run_O
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}
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@ -9,11 +9,13 @@ function run_Ne() {
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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 set ao_two_e_erf_ints 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 test_cycle_tc True
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qp set ao_two_e_erf_ints mu_erf 0.87
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qp set tc_keywords j1b_pen [1.5]
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qp set tc_keywords j1b_type 3
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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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@ -25,3 +27,75 @@ function 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 set ao_two_e_erf_ints 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 test_cycle_tc True
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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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}
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@test "C" {
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run_C
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}
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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 set ao_two_e_erf_ints 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 test_cycle_tc True
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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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}
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@test "O" {
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run_O
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}
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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 set ao_two_e_erf_ints 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 ${EZFIO_FILE}.tc_scf.out
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eref=-38.903247818077737
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energy="$(qp get tc_scf bitc_energy)"
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eq $energy $eref 1e-6
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}
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@test "ch2" {
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run_ch2
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}
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5
tests/input/ch2.xyz
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5
tests/input/ch2.xyz
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@ -0,0 +1,5 @@
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3
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C 6.000000 0.000000 0.000000 0.173480
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H 1.000000 0.000000 -0.861500 -0.520430
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H 1.000000 0.000000 0.861500 -0.520430
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