mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 21:03:56 +01:00
54 lines
1.1 KiB
Bash
54 lines
1.1 KiB
Bash
#!/usr/bin/env bats
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source $QP_ROOT/tests/bats/common.bats.sh
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function run_init() {
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cp "${QP_ROOT}/tests/input/$1" .
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qp_create_ezfio_from_xyz $1 -o $3 $2
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qp_edit -c $3
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}
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function run_HF() {
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thresh=1.e-7
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test_exe SCF || skip
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qp_edit -c $1
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ezfio set_file $1
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ezfio set hartree_fock thresh_scf 1.e-11
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qp_run SCF $1
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energy="$(ezfio get hartree_fock energy)"
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eq $energy $2 $thresh
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}
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function run_FCI_ZMQ() {
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thresh=5.e-5
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test_exe full_ci || skip
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qp_edit -c $1
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ezfio set_file $1
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ezfio set perturbation do_pt2_end True
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ezfio set determinants n_det_max $2
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ezfio set davidson threshold_davidson 1.e-10
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qp_run fci_zmq $1
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energy="$(ezfio get full_ci energy)"
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eq $energy $3 $thresh
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energy_pt2="$(ezfio get full_ci energy_pt2)"
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eq $energy_pt2 $4 $thresh
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}
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#=== H2O Pseudo
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@test "init H2O VDZ pseudo" {
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run_init h2o.xyz "-p bfd -b vdz-bfd" h2o_pseudo.ezfio
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}
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@test "SCF H2O VDZ pseudo" {
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run_HF h2o_pseudo.ezfio -16.9483703905461
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}
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@test "FCI H2O VDZ pseudo" {
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qp_set_mo_class h2o_pseudo.ezfio -core "[1]" -act "[2-12]" -del "[13-23]"
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run_FCI_ZMQ h2o_pseudo.ezfio 2000 -0.170399597228904E+02 -0.170400168816800E+02
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}
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