106 lines
2.1 KiB
Bash
106 lines
2.1 KiB
Bash
#!/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_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 set tc_keywords tc_integ_type numeric
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qp set jastrow env_type Sum_Gauss
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qp set hamiltonian mu_erf 0.87
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qp set jastrow j1e_type None
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qp set jastrow env_coef "[1.]"
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qp set jastrow env_expo "[1.5]"
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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 2e-4
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}
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@test "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 tc_keywords tc_integ_type numeric
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qp set jastrow env_type Sum_Gauss
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qp set hamiltonian mu_erf 0.87
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qp set jastrow j1e_type None
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qp set jastrow env_coef "[1.]"
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qp set jastrow env_expo "[1.5]"
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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 2e-4
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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 tc_keywords tc_integ_type numeric
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qp set jastrow env_type Sum_Gauss
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qp set jastrow j1e_type None
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qp set jastrow env_coef "[1.]"
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qp set jastrow env_expo "[1.5]"
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qp set hamiltonian mu_erf 0.87
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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 2e-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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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 tc_keywords tc_integ_type numeric
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qp set jastrow env_type Sum_Gauss
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qp set jastrow j1e_type None
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qp set jastrow env_coef "[1., 1., 1.]"
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qp set jastrow env_expo '[1.5,10000,10000]'
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qp set hamiltonian mu_erf 0.87
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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 2e-4
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}
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@test "ch2" {
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run_ch2
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}
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