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qp2/src/kohn_sham_rs/61.rsks.bats
2019-01-25 11:39:31 +01:00

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