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42 lines
846 B
Bash
42 lines
846 B
Bash
#!/usr/bin/env bats
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source $QP_ROOT/tests/bats/common.bats.sh
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source $QP_ROOT/quantum_package.rc
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function run() {
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thresh=1.e-8
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functional=$2
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qp set_file $1
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qp edit --check
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qp set determinants n_states 1
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qp set scf_utils thresh_scf 1.e-10
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qp set dft_keywords exchange_functional $functional
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qp set dft_keywords correlation_functional $functional
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qp set ao_two_e_erf_ints mu_erf 0.5
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qp set becke_numerical_grid grid_type_sgn 1
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qp_reset --mos $1
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qp run rs_ks_scf
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energy="$(ezfio get kohn_sham_rs energy)"
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eq $energy $3 $thresh
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}
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@test "H3COH" {
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run h3coh.ezfio short_range_PBE -115.50238225208
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}
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@test "HCN" {
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run hcn.ezfio short_range_PBE -93.26674673761752
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}
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@test "N2" {
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run n2.ezfio short_range_PBE -109.404692225719
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}
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@test "SiH2_3B1" {
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run sih2_3b1.ezfio short_range_LDA -289.4398733527755
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}
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