mirror of
https://github.com/LCPQ/quantum_package
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28 lines
595 B
Bash
28 lines
595 B
Bash
#!/usr/bin/env bats
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source $QP_ROOT/tests/bats/common.bats.sh
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function run_all_1h_1p() {
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thresh=1.e-6
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test_exe all_1h_1p || skip
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qp_edit -c $1
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ezfio set_file $1
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ezfio set determinants n_det_max $2
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ezfio set perturbation pt2_max $3
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ezfio set davidson threshold_davidson 1.e-10
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qp_run all_1h_1p $1 | tee $1.F1h1p.out
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energy="$(ezfio get all_singles energy)"
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eq $energy $4 $thresh
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}
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#=== DHNO
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@test "all_1h_1p DHNO chipman-dzp" {
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qp_set_mo_class -inact "[1-8]" -act "[9]" -virt "[10-64]" dhno.ezfio
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run_all_1h_1p dhno.ezfio 10000 0.0000000001 -130.4466283766202
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}
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