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https://github.com/LCPQ/quantum_package
synced 2024-09-27 03:51:01 +02:00
Updated tests
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@ -31,15 +31,18 @@ def main(arguments):
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def append_bats(dirname, filenames):
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for f in filenames:
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if f.endswith(".bats"):
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l_bats.append( os.path.join(dirname,f) )
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number, _ = f.split('.',1)
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l_bats.append( (int(number), os.path.join(dirname,f)) )
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if arguments["-a"]:
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for (dirname, _, filenames) in os.walk(QP_SRC, followlinks=False) :
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append_bats(dirname, filenames)
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if "IRPF90_temp" not in dirname:
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append_bats(dirname, filenames)
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else:
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for (dirname, _, filenames) in os.walk(os.getcwd(), followlinks=False) :
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append_bats(dirname, filenames)
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print l_bats
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if "IRPF90_temp" not in dirname:
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append_bats(dirname, filenames)
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l_bats = [ y for x,y in sorted(l_bats) ]
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# Execute tests
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os.chdir(QP_TESTS)
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@ -31,5 +31,8 @@ function run_FCI() {
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run_FCI h2o.ezfio 2000 -76.1249493055975 -76.1258779921351
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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 h2o_pseudo.ezfio 2000 -17.0399259074535 -17.0400550838545
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}
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@ -51,3 +51,12 @@ function run_HF() {
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run_HF h2o.ezfio -0.760270218692179E+02
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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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@ -1,53 +0,0 @@
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#!/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 2.e-8
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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() {
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thresh=5.e-5
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test_exe fci || 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 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 $1
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energy="$(ezfio get FCI energy | tr '[]' ' ')"
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eq $energy $3 $thresh
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energy_pt2="$(ezfio get FCI energy_pt2 | tr '[]' ' ')"
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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 h2o_pseudo.ezfio 2000 -17.0399259074535 -17.0400550838545
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}
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