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Change tresh scf in test

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TApplencourt 2015-10-28 15:11:56 +01:00
parent ebaeb669a1
commit 037ad1bb35
1 changed files with 4 additions and 1 deletions
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5
test/bats/qp.bats
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@ -25,9 +25,12 @@ cd ${TEST_DIR}
@test "hartree fock HBO STO-3G" { @test "hartree fock HBO STO-3G" {
run init HBO STO-3G run init HBO STO-3G
ezfio set_file HBO.ezfio
ezfio hartree_fock thresh_scf 1E-8
qp_run SCF HBO.ezfio qp_run SCF HBO.ezfio
# Check energy # Check energy
ezfio set_file HBO.ezfio
energy="$(ezfio get hartree_fock energy)" energy="$(ezfio get hartree_fock energy)"
eq $energy -98.82519856228865 1E-6 eq $energy -98.82519856228865 1E-6
} }