mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-02 11:25:26 +02:00
82 lines
2.1 KiB
Bash
82 lines
2.1 KiB
Bash
#!/usr/bin/env bats
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# float number comparison
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# Compare two number ($1, $2) with a given precision ($3)
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# If the number are not equal, the exit is 1 else is 0
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# So we strip the "-", is the abs value of the poor
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function eq() {
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awk -v n1=${1#-} -v n2=${2#-} -v p=$3 'BEGIN{ if ((n1-n2)^2 < p^2) exit 0; exit 1}'
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}
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#: "${QP_ROOT?Pls set your quantum_package.rc}"
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source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh
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TEST_DIR=${QP_ROOT}/test/work/
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mkdir -p ${TEST_DIR}
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cd ${TEST_DIR}
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@test "init HBO STO-3G" {
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cp ${QP_ROOT}/test/input/HBO.xyz .
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qp_create_ezfio_from_xyz -b "STO-3G" HBO.xyz
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qp_edit -c HBO.ezfio
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}
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@test "hartree fock HBO STO-3G" {
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run init HBO STO-3G
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qp_run SCF HBO.ezfio
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# Check energy
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ezfio set_file HBO.ezfio
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energy="$(ezfio get hartree_fock energy)"
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eq $energy -98.82519856228865 1E-6
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}
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@test "full ci HBO STO-3G" {
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run init HBO STO-3G
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ezfio set_file HBO.ezfio
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ezfio set perturbation do_pt2_end 1
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ezfio set determinants n_det_max 10000
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qp_run full_ci HBO.ezfio
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energy="$(ezfio get full_ci energy)"
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eq $energy -98.9661013229156 1E-6
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energy_pt2="$(ezfio get full_ci energy_pt2)"
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eq $energy_pt2 -98.966293393389 1E-6
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}
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@test "cas_sd_selected HBO STO-3G" {
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run hartree fock HBO STO-3G
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ezfio set_file HBO.ezfio
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ezfio set perturbation do_pt2_end 0
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ezfio set determinants n_det_max 1000
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qp_set_mo_class HBO.ezfio -core "[1-2]" -inact "[3-5]" -act "[6-9]" -virt "[10-11]"
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qp_run cas_sd_selected HBO.ezfio
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# Check energy
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energy="$(ezfio get cas_sd energy)"
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eq $energy -98.9640982255169 1E-6
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}
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@test "mrcc_cassd HBO STO-3G" {
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run cas_sd_selected fock HBO STO-3G
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ezfio set_file HBO.ezfio
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ezfio set determinants threshold_generators 1
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ezfio set determinants read_wf 1
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qp_run mrcc_cassd HBO.ezfio
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# Check energy
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energy="$(ezfio get mrcc_cassd energy)"
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eq $energy -98.9647967033634 1E-6
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}
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@test "script conversion HBO.out" {
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cp ${QP_ROOT}/test/input/HBO.out .
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qp_convert_output_to_ezfio.py HBO.out
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qp_edit -c HBO.out.ezfio
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qp_run SCF HBO.out.ezfio
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ezfio set_file HBO.out.ezfio
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energy="$(ezfio get hartree_fock energy)"
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eq $energy -100.0185822553404 1E-6
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}
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