mirror of
https://github.com/LCPQ/quantum_package
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35 lines
721 B
Bash
35 lines
721 B
Bash
#!/usr/bin/env bats
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source $QP_ROOT/tests/bats/common.bats.sh
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function run_FCI() {
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thresh=5.e-5
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test_exe FCI || skip
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qp_edit -c $1
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ezfio set_file $1
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ezfio set perturbation do_pt2 True
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ezfio set perturbation pt2_relative_error 0.001
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ezfio set determinants n_det_max $2
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ezfio set davidson threshold_davidson 1.e-10
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qp_run FCI $1
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energy="$(ezfio get FCI energy | tr '[]' ' ')"
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eq $energy $3 $thresh
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energy_pt2="$(ezfio get FCI energy_pt2 | tr '[]' ' ')"
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eq $energy_pt2 $4 $thresh
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}
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#=== H2O
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@test "qp_set_mo_class H2O cc-pVDZ" {
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qp_set_mo_class h2o.ezfio -core "[1]" -act "[2-12]" -del "[13-24]"
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}
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@test "FCI H2O cc-pVDZ" {
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run_FCI h2o.ezfio 2000 -76.1255113765945 -76.12588757
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}
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