53 lines
880 B
Bash
53 lines
880 B
Bash
#!/usr/bin/env bats
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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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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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thresh=1.e-7
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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 hartree_fock thresh_scf 2.e-8
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qp_run SCF $1
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energy="$(ezfio get hartree_fock energy)"
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eq $energy $2 $thresh
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}
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#=== 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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}
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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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}
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@test "SCF H2O cc-pVDZ" {
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run_HF h2o.ezfio -0.760270218692179E+02
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}
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