50 lines
1.3 KiB
Bash
50 lines
1.3 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_stoch() {
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thresh=$2
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test_exe casscf || skip
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qp set perturbation do_pt2 True
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qp set determinants n_det_max $3
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qp set davidson_keywords threshold_davidson 1.e-10
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qp set davidson_keywords n_states_diag 4
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qp run casscf | tee casscf.out
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energy1="$(ezfio get casscf energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
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eq $energy1 $1 $thresh
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}
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@test "F2" { # 18.0198s
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rm -rf f2_casscf
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qp_create_ezfio -b aug-cc-pvdz ../input/f2.zmt -o f2_casscf
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qp set_file f2_casscf
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qp run scf
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qp set_mo_class --core="[1-6,8-9]" --act="[7,10]" --virt="[11-46]"
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run_stoch -198.773366970 1.e-4 100000
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}
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@test "N2" { # 18.0198s
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rm -rf n2_casscf
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qp_create_ezfio -b aug-cc-pvdz ../input/n2.xyz -o n2_casscf
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qp set_file n2_casscf
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qp run scf
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qp set_mo_class --core="[1-4]" --act="[5-10]" --virt="[11-46]"
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run_stoch -109.0961643162 1.e-4 100000
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}
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@test "N2_stretched" {
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rm -rf n2_stretched_casscf
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qp_create_ezfio -b aug-cc-pvdz -m 7 ../input/n2_stretched.xyz -o n2_stretched_casscf
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qp set_file n2_stretched_casscf
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qp run scf | tee scf.out
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qp set_mo_class --core="[1-4]" --act="[5-10]" --virt="[11-46]"
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qp set electrons elec_alpha_num 7
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qp set electrons elec_beta_num 7
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run_stoch -108.7860471300 1.e-4 100000
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#
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}
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