mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-16 17:48:32 +02:00
206 lines
4.8 KiB
Bash
206 lines
4.8 KiB
Bash
#!/usr/bin/env bats
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#
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# |\/| o _ _
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# | | | _> (_
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#
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# floating point number comparison
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# Compare two numbers ($1, $2) with a given precision ($3)
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# If the numbers are not equal, the exit code is 1 else it is 0
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# So we strip the "-", is the abs value of the poor
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function eq() {
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declare -a diff
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diff=($(awk -v d1=$1 -v d2=$2 -v n1=${1#-} -v n2=${2#-} -v p=$3 'BEGIN{ if ((n1-n2)^2 < p^2) print 0; print 1 " " (d1-d2) " " d1 " " d2 }'))
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if [[ "${diff[0]}" == "0" ]]
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then
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return 0
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else
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echo "Test : " ${BATS_TEST_DESCRIPTION}
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echo "Error : " ${diff[1]}
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echo "Reference : " ${diff[3]}
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echo "Computed : " ${diff[2]}
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exit 1
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fi
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}
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# ___
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# | ._ o _|_
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# _|_ | | | |_
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#
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source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh
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TEST_DIR=${QP_ROOT}/tests/work/
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mkdir -p "${TEST_DIR}"
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cd "${TEST_DIR}" || exit 1
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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 $3
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}
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function test_exe() {
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EXE=$(awk "/^$1 / { print \$2 }" < "${QP_ROOT}"/data/executables)
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EXE=$(echo $EXE | sed "s|\$QP_ROOT|$QP_ROOT|")
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if [[ -x "$EXE" ]]
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then
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return 0
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else
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return 127
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fi
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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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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() {
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thresh=5.e-5
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test_exe full_ci || skip
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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 determinants threshold_davidson 1.e-10
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qp_run full_ci $1
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energy="$(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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function run_all_1h_1p() {
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thresh=1.e-6
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test_exe all_1h_1p || skip
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ezfio set_file $1
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ezfio set determinants n_det_max $2
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ezfio set perturbation pt2_max $3
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ezfio set determinants threshold_davidson 1.e-10
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qp_run all_1h_1p $1 | tee $1.F1h1p.out
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energy="$(ezfio get all_singles energy)"
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eq $energy $4 $thresh
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}
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# ___
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# | _ _ _|_
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# | (/_ _> |_
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#
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#=== DHNO
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@test "init DHNO chipman-dzp" {
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run_init dhno.xyz "-b chipman-dzp -m 2" dhno.ezfio
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}
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@test "SCF DHNO chipman-dzp" {
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run_HF dhno.ezfio -130.4278777822
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}
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@test "all_1h_1p DHNO chipman-dzp" {
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qp_set_mo_class -inact "[1-8]" -act "[9]" -virt "[10-64]" dhno.ezfio
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run_all_1h_1p dhno.ezfio 10000 0.0000000001 -130.4466283766202
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}
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#=== HBO
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@test "init HBO STO-3G" {
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run_init HBO.xyz "-b STO-3G" hbo.ezfio
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}
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@test "SCF HBO STO-3G" {
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run_HF hbo.ezfio -98.8251985678084
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}
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#=== H2O
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@test "init H2O cc-pVDZ" {
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run_init h2o.xyz "-b cc-pvdz" h2o.ezfio
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}
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@test "SCF H2O cc-pVDZ" {
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run_HF h2o.ezfio -0.760270218692179E+02
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}
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@test "FCI H2O cc-pVDZ" {
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qp_set_mo_class h2o.ezfio -core "[1]" -act "[2-12]" -del "[13-24]"
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run_FCI h2o.ezfio 2000 -0.761255633582109E+02 -0.761258377850042E+02
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}
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@test "CAS_SD H2O cc-pVDZ" {
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test_exe cas_sd_selected || skip
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INPUT=h2o.ezfio
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ezfio set_file $INPUT
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ezfio set perturbation do_pt2_end False
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ezfio set determinants n_det_max 1000
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qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]"
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qp_run cas_sd_selected $INPUT
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energy="$(ezfio get cas_sd energy)"
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eq $energy -0.762219854008117E+02 1.E-5
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}
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@test "MRCC H2O cc-pVDZ" {
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test_exe mrcc_cassd || skip
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INPUT=h2o.ezfio
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ezfio set_file $INPUT
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ezfio set determinants threshold_generators 1.
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ezfio set determinants threshold_selectors 1.
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ezfio set determinants read_wf True
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qp_run mrcc_cassd $INPUT
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energy="$(ezfio get mrcc_cassd energy)"
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eq $energy -76.2288648023833 1.e-4
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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 -0.170399597228904E+02 -0.170400168816800E+02
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}
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#=== Convert
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@test "gamess convert HBO.out" {
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cp ${QP_ROOT}/tests/input/HBO.out .
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qp_convert_output_to_ezfio.py HBO.out
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ezfio set_file HBO.out.ezfio
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qp_run SCF HBO.out.ezfio
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# Check energy
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energy="$(ezfio get hartree_fock energy)"
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eq $energy -100.0185822590964 1.e-10
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}
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@test "g09 convert H2O.log" {
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cp ${QP_ROOT}/tests/input/h2o.log .
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qp_convert_output_to_ezfio.py h2o.log
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ezfio set_file h2o.log.ezfio
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qp_run SCF h2o.log.ezfio
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# Check energy
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energy="$(ezfio get hartree_fock energy)"
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eq $energy -76.0270218704265 1E-10
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}
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# TODO N_int = 1,2,3,4,5
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# TODO mod(64) MOs
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# TODO All G2 SCF energies
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# TODO Long and short tests
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# TODO MP2
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# TODO CISD_selected
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