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changed tests in rs_ks_scf

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This commit is contained in:
Emmanuel Giner 2019-01-06 21:16:09 +01:00
parent d3b9bcc035
commit 6e6a165610
1 changed files with 10 additions and 9 deletions
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19
src/kohn_sham_rs/61.rsks.bats
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@ -6,32 +6,33 @@ source $QP_ROOT/tests/bats/common.bats.sh
function run() {
thresh=1.e-8
qp_edit -c $1
functional=$2
ezfio set_file $1
ezfio set scf_utils thresh_scf 1.e-10
echo "short_range_PBE" > $1/dft_keywords/exchange_functional
echo "short_range_PBE" > $1/dft_keywords/correlation_functional
echo "0.5" > $1/ao_two_e_erf_ints/mu_erf
echo "1" > $1/becke_numerical_grid/grid_type_sgn
ezfio set dft_keywords exchange_functional $functional
ezfio set dft_keywords correlation_functional $functional
ezfio set ao_two_e_erf_ints mu_erf 0.5
ezfio set becke_numerical_grid grid_type_sgn 1
qp_run rs_ks_scf $1
energy="$(ezfio get kohn_sham_rs energy)"
eq $energy $2 $thresh
eq $energy $3 $thresh
}
@test "H3COH" {
run h3coh.ezfio -115.50238225208
run h3coh.ezfio short_range_PBE -115.50238225208
}
@test "HCN" {
run hcn.ezfio -93.26674673761752
run hcn.ezfio short_range_PBE -93.26674673761752
}
@test "N2" {
run n2.ezfio -109.404692225719
run n2.ezfio short_range_PBE -109.404692225719
}
@test "SiH2_3B1" {
run sih2_3b1.ezfio -290.371745382958
run sih2_3b1.ezfio short_range_LDA -289.4398733527755
}