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added point charges test

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eginer 2023-02-07 13:11:42 +01:00
parent 766fabf1d2
commit cf0c8e75ae
1 changed files with 32 additions and 0 deletions
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32
src/hartree_fock/10.hf.bats
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@ -18,6 +18,38 @@ function run() {
} }
function run_pt_charges() {
thresh=1.e-5
cp ${QP_ROOT}/src/nuclei/write_pt_charges.py .
cat > hcn.xyz << EOF
3
HCN molecule
C 0.0 0.0 0.0
H 0.0 0.0 1.064
N 0.0 0.0 -1.156
EOF
cat > hcn_charges.xyz << EOF
0.5 2.0 0.0 0.0
0.5 -2.0 0.0 0.0
EOF
rm -rf hcn.ezfio
qp create_ezfio -b def2-svp hcn.xyz
qp run scf
mv hcn_charges.xyz hcn.ezfio_point_charges.xyz
python write_pt_charges.py hcn.ezfio
qp set nuclei point_charges True
qp run scf | tee hcn.ezfio.pt_charges.out
energy="$(ezfio get hartree_fock energy)"
good=-92.76613324421798
eq $energy $good $thresh
}
@test "point charges" {
run_pt_charges
}
@test "B-B" { # 3s @test "B-B" { # 3s
run b2_stretched.ezfio -48.9950585434279 run b2_stretched.ezfio -48.9950585434279
} }