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quantum_package/tests/bats/hf.bats

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2016-10-07 19:21:04 +02:00
#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
function run_init() {
cp "${QP_ROOT}/tests/input/$1" .
qp_create_ezfio_from_xyz $1 -o $3 $2
qp_edit -c $3
}
function run_HF() {
thresh=1.e-7
test_exe SCF || skip
qp_edit -c $1
ezfio set_file $1
ezfio set hartree_fock thresh_scf 1.e-11
qp_run SCF $1
energy="$(ezfio get hartree_fock energy)"
eq $energy $2 $thresh
}
#=== DHNO
@test "init DHNO chipman-dzp" {
run_init dhno.xyz "-b chipman-dzp -m 2" dhno.ezfio
}
@test "SCF DHNO chipman-dzp" {
run_HF dhno.ezfio -130.4278777822
}
#=== HBO
@test "init HBO STO-3G" {
run_init HBO.xyz "-b STO-3G" hbo.ezfio
}
@test "SCF HBO STO-3G" {
run_HF hbo.ezfio -98.8251985678084
}
#=== H2O
@test "init H2O cc-pVDZ" {
run_init h2o.xyz "-b cc-pvdz" h2o.ezfio
}
@test "SCF H2O cc-pVDZ" {
run_HF h2o.ezfio -0.760270218692179E+02
}