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Fixed tests

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This commit is contained in:
Anthony Scemama 2019-01-07 01:31:24 +01:00
parent 7258f78305
commit bab351a241
1 changed files with 10 additions and 10 deletions
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20
src/kohn_sham_rs/61.rsks.bats
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@ -7,7 +7,6 @@ function run() {
thresh=1.e-8 thresh=1.e-8
qp_edit -c $1 qp_edit -c $1
ezfio set_file $1 ezfio set_file $1
rm -rf $1/mo_basis
ezfio set scf_utils thresh_scf 1.e-10 ezfio set scf_utils thresh_scf 1.e-10
ezfio set dft_keywords exchange_functional "short_range_PBE" ezfio set dft_keywords exchange_functional "short_range_PBE"
ezfio set dft_keywords correlation_functional "short_range_PBE" ezfio set dft_keywords correlation_functional "short_range_PBE"
@ -19,20 +18,21 @@ function run() {
} }
@test "HCN" { @test "H3COH" { # 11.4566s
run hcn.ezfio -93.26674673761752
}
@test "H3COH" {
run h3coh.ezfio -115.50238225208 run h3coh.ezfio -115.50238225208
} }
@test "N2" { @test "N2" { # 18.2364s
run n2.ezfio -109.404692225719 run n2.ezfio -109.404692225719
} }
@test "SiH2_3B1" { @test "HCN" { # 28.801s
run sih2_3b1.ezfio -290.371745382958 run hcn.ezfio -93.26674673761752
} }
@test "SiH2_3B1" { # 82.3904s
[[ -n $TRAVIS ]] && skip
run sih2_3b1.ezfio -290.372258160809
}