diff --git a/src/kohn_sham_rs/61.rsks.bats b/src/kohn_sham_rs/61.rsks.bats index 3f6bd98b..9dfa49c3 100644 --- a/src/kohn_sham_rs/61.rsks.bats +++ b/src/kohn_sham_rs/61.rsks.bats @@ -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 }