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Z-matrix tests
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@ -5,6 +5,7 @@ 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/.xyz/.ezfio}
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EZ=${EZ/.zmt/.ezfio}
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MULT=$2
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CHARGE=$3
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BASIS=$4
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@ -26,10 +27,6 @@ function run {
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run clo.xyz 2 0 cc-pvdz
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}
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@test "qp_create dhno.xyz" {
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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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run h3coh.xyz 1 0 6-31g
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}
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@ -58,12 +55,8 @@ function run {
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run co2.xyz 1 0 cc-pvdz
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}
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@test "qp_create f2.xyz" {
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run f2.xyz 1 0 "Def2-TZVP"
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}
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@test "qp_create h2o.xyz" {
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run h2o.xyz 1 0 cc-pvdz
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@test "qp_create f2.zmt" {
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run f2.zmt 1 0 "Def2-TZVP"
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}
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@test "qp_create hco.xyz" {
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@ -82,20 +75,16 @@ function run {
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run clf.xyz 1 0 cc-pvdz
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}
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@test "qp_create h2o2.xyz" {
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run h2o2.xyz 1 0 cc-pvdz
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@test "qp_create h2o2.zmt" {
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run h2o2.zmt 1 0 cc-pvdz
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}
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@test "qp_create h2s.xyz" {
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run h2s.xyz 1 0 cc-pvdz
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}
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@test "qp_create hbo.xyz" {
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run hbo.xyz 1 0 cc-pvtz
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}
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@test "qp_create n2h4.xyz" {
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run n2h4.xyz 1 0 cc-pvdz
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@test "qp_create n2h4.zmt" {
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run n2h4.zmt 1 0 cc-pvdz
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}
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@test "qp_create oh.xyz" {
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@ -2,15 +2,8 @@
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source $QP_ROOT/tests/bats/common.bats.sh
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function run_init() {
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cp "${QP_ROOT}/tests/input/$1" .
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rm -rf -- $3
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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 run_HF() {
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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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@ -23,40 +16,16 @@ function run_HF() {
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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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#=== 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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run dhno.ezfio -130.4278777822
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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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run hbo.ezfio -98.8251985678084
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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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run h2o.ezfio -0.760270218692179E+02
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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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@ -1,7 +0,0 @@
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4
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XYZ file: coordinates in Angstrom
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H -0.877367 -1.047049 0.000000
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N 0.000000 -0.544985 0.000000
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O 0.000000 0.738624 0.000000
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H 0.877367 -1.047049 0.000000
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@ -1,4 +0,0 @@
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2
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F2 Geo: Experiment Mult: 1 symmetry: 18
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F 0.0 0.0 0.0
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F 0.0 0.0 1.4119
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3
tests/input/f2.zmt
Normal file
3
tests/input/f2.zmt
Normal file
@ -0,0 +1,3 @@
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F
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F 1 1.4119
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@ -1,6 +0,0 @@
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3
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XYZ file: coordinates in Angstrom
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H 0.7510000000 0.1940000000 0.0000000000
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O 0.0000000000 -0.3880000000 0.0000000000
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H -0.7510000000 0.1940000000 0.0000000000
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@ -1,6 +0,0 @@
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4
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H2O2 Geo: Experiment Mult: 1 symmetry: 18
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H 0.819 0.817 0.422
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H -0.819 -0.817 0.422
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O 0.0 0.7375 -0.0528
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O 0.0 -0.7375 -0.0528
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11
tests/input/h2o2.zmt
Normal file
11
tests/input/h2o2.zmt
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@ -0,0 +1,11 @@
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o
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o 1 oo
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h 1 ho 2 hoo
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h 2 ho 1 hoo 3 dih
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oo 1.475
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ho 0.95
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hoo 94.8
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dih 119.8
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@ -1,5 +0,0 @@
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3
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HBO Geo: Experiment Mult: 1 symmetry: 14
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B 0.0 0.0 1.166
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H 0.0 0.0 0.0
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O 0.0 0.0 2.366
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@ -1,8 +0,0 @@
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6
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N2H4 Geo: Experiment Mult: 1 symmetry: 18
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H -0.447 1.0031 0.7562
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H 0.447 -1.0031 0.7562
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H 0.9663 1.0031 0.0301
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H -0.9663 -1.0031 0.0301
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N 0.0 0.723 -0.1123
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N 0.0 -0.723 -0.1123
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14
tests/input/n2h4.zmt
Normal file
14
tests/input/n2h4.zmt
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@ -0,0 +1,14 @@
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n
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n 1 nn
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h 1 hn 2 hnn
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h 2 hn 1 hnn 3 dih4
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h 1 hn 2 hnn 4 dih5
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h 2 hn 1 hnn 3 dih5
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nn 1.446
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hn 1.016
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hnn 106.0
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dih4 -54.38
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dih5 54.38
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