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Update hf.bats

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Thomas Applencourt 2017-07-11 19:17:51 -05:00 committed by GitHub
parent 83dc0420a0
commit 6858762745
1 changed files with 1 additions and 1 deletions
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tests/bats/hf.bats
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@ -14,7 +14,7 @@ function run_HF() {
test_exe SCF || skip test_exe SCF || skip
qp_edit -c $1 qp_edit -c $1
ezfio set_file $1 ezfio set_file $1
ezfio set hartree_fock thresh_scf 1.e-11 ezfio set hartree_fock thresh_scf 1.e-8
qp_run SCF $1 qp_run SCF $1
energy="$(ezfio get hartree_fock energy)" energy="$(ezfio get hartree_fock energy)"
eq $energy $2 $thresh eq $energy $2 $thresh