From 037ad1bb35a42f6949fd9fe76f747404e1422ae3 Mon Sep 17 00:00:00 2001 From: TApplencourt Date: Wed, 28 Oct 2015 15:11:56 +0100 Subject: [PATCH] Change tresh scf in test --- test/bats/qp.bats | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/test/bats/qp.bats b/test/bats/qp.bats index ea5d1471..06e3fe4b 100644 --- a/test/bats/qp.bats +++ b/test/bats/qp.bats @@ -25,9 +25,12 @@ cd ${TEST_DIR} @test "hartree fock HBO STO-3G" { run init HBO STO-3G + ezfio set_file HBO.ezfio + ezfio hartree_fock thresh_scf 1E-8 + qp_run SCF HBO.ezfio # Check energy - ezfio set_file HBO.ezfio + energy="$(ezfio get hartree_fock energy)" eq $energy -98.82519856228865 1E-6 }