90 lines
2.3 KiB
Bash
90 lines
2.3 KiB
Bash
#!/usr/bin/env bats
|
||
|
||
# float number comparison
|
||
# Compare two number ($1, $2) with a given precision ($3)
|
||
# If the number are not equal, the exit is 1 else is 0
|
||
|
||
# So we strip the "-", is the abs value of the poor
|
||
function eq() {
|
||
awk -v n1=${1#-} -v n2=${2#-} -v p=$3 'BEGIN{ if ((n1-n2)^2 < p^2) exit 0; exit 1}'
|
||
if [ $? -ne 0 ]; then
|
||
echo $1 $2
|
||
fi
|
||
}
|
||
|
||
#: "${QP_ROOT?Pls set your quantum_package.rc}"
|
||
|
||
source ${QP_ROOT}/install/EZFIO/Bash/ezfio.sh
|
||
TEST_DIR=${QP_ROOT}/test/work/
|
||
mkdir -p ${TEST_DIR}
|
||
cd ${TEST_DIR}
|
||
|
||
@test "init HBO STO-3G" {
|
||
cp ${QP_ROOT}/test/input/HBO.xyz .
|
||
qp_create_ezfio_from_xyz -b "STO-3G" HBO.xyz
|
||
qp_edit -c HBO.ezfio
|
||
}
|
||
|
||
@test "hartree fock HBO STO-3G" {
|
||
run init HBO STO-3G
|
||
ezfio set_file HBO.ezfio
|
||
ezfio hartree_fock thresh_scf 1E-5
|
||
|
||
qp_run SCF HBO.ezfio
|
||
# Check energy
|
||
|
||
energy="$(ezfio get hartree_fock energy)"
|
||
eq $energy -98.8251985622549 1E-5
|
||
}
|
||
|
||
@test "full ci HBO STO-3G" {
|
||
run init HBO STO-3G
|
||
|
||
ezfio set_file HBO.ezfio
|
||
ezfio set perturbation do_pt2_end 1
|
||
ezfio set determinants n_det_max 1000
|
||
|
||
qp_run full_ci HBO.ezfio
|
||
energy="$(ezfio get full_ci energy)"
|
||
eq $energy -98.9649618899175 1E-2
|
||
# -98.964541775171284
|
||
energy_pt2="$(ezfio get full_ci energy_pt2)"
|
||
eq $energy_pt2 -98.966228232164 1E-5
|
||
# -98.966209348290292
|
||
}
|
||
|
||
@test "cas_sd_selected HBO STO-3G" {
|
||
run hartree fock HBO STO-3G
|
||
ezfio set_file HBO.ezfio
|
||
ezfio set perturbation do_pt2_end 0
|
||
ezfio set determinants n_det_max 1000
|
||
qp_set_mo_class HBO.ezfio -core "[1-2]" -inact "[3-5]" -act "[6-9]" -virt "[10-11]"
|
||
qp_run cas_sd_selected HBO.ezfio
|
||
# Check energy
|
||
energy="$(ezfio get cas_sd energy)"
|
||
eq $energy -98.9646946027433 1E-5
|
||
# -98.964352450115271
|
||
}
|
||
|
||
@test "mrcc_cassd HBO STO-3G" {
|
||
run cas_sd_selected fock HBO STO-3G
|
||
ezfio set_file HBO.ezfio
|
||
ezfio set determinants threshold_generators 1
|
||
ezfio set determinants read_wf 1
|
||
qp_run mrcc_cassd HBO.ezfio
|
||
# Check energy
|
||
energy="$(ezfio get mrcc_cassd energy)"
|
||
eq $energy -98.9653606184686 1E-5
|
||
# -98.96509060765523
|
||
}
|
||
|
||
@test "script conversion HBO.out" {
|
||
cp ${QP_ROOT}/test/input/HBO.out .
|
||
qp_convert_output_to_ezfio.py HBO.out
|
||
qp_edit -c HBO.out.ezfio
|
||
qp_run SCF HBO.out.ezfio
|
||
ezfio set_file HBO.out.ezfio
|
||
energy="$(ezfio get hartree_fock energy)"
|
||
eq $energy -100.01858225534 1E-5
|
||
}
|