151 lines
2.0 KiB
Bash
151 lines
2.0 KiB
Bash
#!/usr/bin/env bats
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source $QP_ROOT/tests/bats/common.bats.sh
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source $QP_ROOT/quantum_package.rc
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function run {
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local INPUT=$1
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local EZ=${INPUT/.xyz/.ezfio}
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local EZ=${EZ/.zmt/.ezfio}
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local MULT=$2
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local CHARGE=$3
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local BASIS=$4
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if [[ -n $5 ]] ; then
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local PSEUDO="-p $5"
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fi
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cp ${QP_ROOT}/tests/input/$INPUT .
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rm -rf $EZ
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qp create_ezfio \
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$INPUT --basis="$BASIS" -m $MULT -c $CHARGE $PSEUDO -o $EZ
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qp edit --check
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qp set scf_utils thresh_scf 1.e-12
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qp set ao_two_e_ints io_ao_two_e_integrals "Write"
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qp set mo_two_e_ints io_mo_two_e_integrals "Write"
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}
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@test "H2_1" {
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run h2_1.xyz 1 0 cc-pvdz
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}
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@test "H2_3" {
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run h2_3.xyz 3 0 cc-pvdz
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}
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@test "H3_2" {
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run h3_2.xyz 2 0 cc-pvdz
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}
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@test "H3_4" {
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run h3_4.xyz 4 0 cc-pvdz
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}
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@test "H4_1" {
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run h4_1.xyz 1 0 cc-pvdz
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}
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@test "H4_3" {
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run h4_3.xyz 3 0 cc-pvdz
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}
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@test "H4_5" {
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run h4_5.xyz 5 0 cc-pvdz
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}
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@test "B-B" {
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run b2_stretched.zmt 1 0 6-31g
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}
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@test "C2H2" {
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run c2h2.xyz 1 0 cc-pvdz_ecp_bfd bfd
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}
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@test "ClO" {
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run clo.xyz 2 0 cc-pvdz
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}
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@test "DHNO" {
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run dhno.xyz 2 0 "chipman-dzp"
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}
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@test "H3COH" {
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run h3coh.xyz 1 0 6-31g
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}
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@test "HCN" {
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run hcn.xyz 1 0 aug-cc-pvdz
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}
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@test "LiF" {
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run lif.xyz 1 0 cc-pvtz
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}
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@test "F" {
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run f.xyz 2 0 cc-pvtz
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}
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@test "Be" {
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run be.xyz 1 0 cc-pvtz
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}
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@test "N2" {
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run n2.xyz 1 0 cc-pvtz
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}
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@test "SiH2_3B1" {
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run sih2_3b1.xyz 3 0 6-31g
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}
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@test "SO" {
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run so.xyz 3 0 cc-pvdz_ecp_bfd bfd
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}
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@test "CH4" {
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run ch4.xyz 1 0 aug-cc-pvdz
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}
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@test "CO2" {
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run co2.xyz 1 0 cc-pvdz
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}
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@test "F2" {
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run f2.zmt 1 0 def2-tzvp
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}
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@test "HCO" {
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run hco.xyz 2 0 6-31+g
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}
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@test "NH3" {
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run nh3.xyz 1 0 cc-pvtz
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}
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@test "SiH3" {
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run sih3.xyz 2 0 cc-pvdz_ecp_bfd bfd
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}
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@test "ClF" {
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run clf.xyz 1 0 cc-pvdz
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}
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@test "H2O2" {
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run h2o2.zmt 1 0 cc-pvdz
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}
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@test "H2S" {
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run h2s.xyz 1 0 cc-pvdz
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}
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@test "N2H4" {
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run n2h4.zmt 1 0 cc-pvdz
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}
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@test "OH" {
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run oh.xyz 2 0 aug-ano-pvdz_roos
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}
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@test "SO2" {
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run so2.xyz 1 0 cc-pvtz_ecp_bfd bfd
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}
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