41 lines
803 B
Bash
41 lines
803 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-7
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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 hamiltonian 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 sr_pbe -115.502382305049
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}
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@test "HCN" {
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run hcn.ezfio sr_pbe -93.26674673761752
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}
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@test "N2" {
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run n2.ezfio sr_pbe -109.404692225719
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}
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@test "SiH2_3B1" {
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run sih2_3b1.ezfio sr_lda -289.439873304975
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}
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