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https://github.com/LCPQ/quantum_package
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Working on tests
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@ -14,8 +14,10 @@ function run {
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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_from_xyz $INPUT -b "$BASIS" -m $MULT -c $CHARGE $PSEUDO -o $EZ
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qp_create_ezfio_from_xyz \
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$INPUT -b "$BASIS" -m $MULT -c $CHARGE $PSEUDO -o $EZ
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qp_edit -c $EZ
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echo "Write" > ${EZ}/ao_two_e_integrals/disk_access_ao_integrals
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}
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@ -28,7 +30,7 @@ function run {
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}
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@test "qp_create dhno.xyz" {
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run dhno.xyz 2 0 "Chipman DZP + Diffuse"
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run dhno.xyz 2 0 chipman-dzp
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}
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@test "qp_create h3coh.xyz" {
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@ -4,21 +4,22 @@ source $QP_ROOT/tests/bats/common.bats.sh
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function run {
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INPUT=$1
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EZ=${INPUT}.ezfio
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EZ=$2
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cp ${QP_ROOT}/tests/input/$INPUT .
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qp_convert_output_to_ezfio $INPUT
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qp_convert_output_to_ezfio $INPUT -o $EZ
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qp_edit -c $EZ
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echo "Write" > ${EZ}/ao_two_e_integrals/disk_access_ao_integrals
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}
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#=== Convert
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@test "gamess convert hbo.gms.out" {
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run hbo.gms.out
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run hbo.gms.out hbo.ezfio
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}
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@test "g09 convert h2o.log" {
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run h2o.log
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run h2o.log h2o.ezfio
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}
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@test "gamess convert cu_nh3_4_2plus.gms.out" {
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run cu_nh3_4_2plus.gms.out
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run cu_nh3_4_2plus.gms.out cu_nh3_4_2plus.ezfio
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}
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@ -5,27 +5,31 @@ source $QP_ROOT/tests/bats/common.bats.sh
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function run() {
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thresh=1.e-8
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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 scf_utils thresh_scf 1.e-10
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qp_run scf $1
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qp_set_frozen_core $1
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energy="$(ezfio get hartree_fock energy)"
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eq $energy $2 $thresh
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}
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@test "SCF HBO" {
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run hbo.ezfio -100.018582259096
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}
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@test "SCF H2O" {
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run h2o.ezfio -0.760270218692179E+02
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}
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@test "SCF H2O" {
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run cu_nh3_4_2plus.ezfio -1862.97590388214
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}
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@test "SCF DHNO chipman-dzp" {
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run dhno.ezfio -130.4278777822
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}
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#@test "SCF HBO STO-3G" {
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# run hbo.ezfio -98.8251985678084
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#}
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#
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#@test "SCF H2O cc-pVDZ" {
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# run h2o.ezfio -0.760270218692179E+02
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#}
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