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qp2/src/ezfio_files/00.create.bats

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