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64 lines
1.5 KiB
Bash
64 lines
1.5 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() {
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thresh=$2
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test_exe fci || skip
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qp edit --check
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qp set perturbation do_pt2 False
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qp set determinants n_det_max 8000
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qp set determinants n_states 1
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qp set davidson_keywords threshold_davidson 1.e-10
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qp set davidson_keywords n_states_diag 8
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qp run fci
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energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
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eq $energy1 $1 $thresh
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}
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function run_md() {
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thresh=$2
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qp set mu_of_r mu_of_r_potential cas_ful
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file_out=${EZFIO_FILE}.basis_corr.out
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qp run basis_correction | tee $file_out
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energy1="$(grep 'ECMD SU-PBE-OT , state 1 =' ${file_out} | cut -d '=' -f 2)"
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eq $energy1 $1 $thresh
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}
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function run_sd() {
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thresh=$2
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qp set mu_of_r mu_of_r_potential hf
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qp set_frozen_core
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file_out=${EZFIO_FILE}.basis_corr.out
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qp run basis_correction | tee $file_out
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energy1="$(grep 'ECMD PBE-UEG , state 1 =' ${file_out} | cut -d '=' -f 2)"
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eq $energy1 $1 $thresh
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}
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@test "O2 CAS" {
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qp set_file o2_cas.gms.ezfio
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qp set_mo_class -c "[1-2]" -a "[3-10]" -d "[11-46]"
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run -149.72435425 3.e-4 10000
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qp set_mo_class -c "[1-2]" -a "[3-10]" -v "[11-46]"
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run_md -0.1160222327 1.e-6
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}
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@test "LiF RHF" {
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qp set_file lif.ezfio
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run_sd -0.0649431665 1.e-6
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}
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@test "F ROHF" {
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qp set_file f.ezfio
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run_sd -0.0355395041 1.e-6
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}
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@test "Be RHF" {
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qp set_file be.ezfio
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run_sd -0.0325139011 1.e-6
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}
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