From 8832b28ac97bd588a2c8a760f9a03af45eb97bba Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 4 Jan 2017 12:21:29 +0100 Subject: [PATCH] Corrected tests --- tests/bats/mrcepa0.bats | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/tests/bats/mrcepa0.bats b/tests/bats/mrcepa0.bats index dc9e0bb4..6bca8b7e 100644 --- a/tests/bats/mrcepa0.bats +++ b/tests/bats/mrcepa0.bats @@ -16,7 +16,7 @@ source $QP_ROOT/tests/bats/common.bats.sh ezfio set mrcepa0 n_it_max_dressed_ci 3 qp_run $EXE $INPUT energy="$(ezfio get mrcepa0 energy_pt2)" - eq $energy -76.23752746236 1.e-4 + eq $energy -76.2385617521816 1.e-4 } @test "MRCC H2O cc-pVDZ" { @@ -32,7 +32,7 @@ source $QP_ROOT/tests/bats/common.bats.sh ezfio set mrcepa0 n_it_max_dressed_ci 3 qp_run $EXE $INPUT energy="$(ezfio get mrcepa0 energy_pt2)" - eq $energy -76.237469267705 2.e-4 + eq $energy -76.2385052514433 2.e-4 } @test "MRSC2 H2O cc-pVDZ" { @@ -48,7 +48,7 @@ source $QP_ROOT/tests/bats/common.bats.sh ezfio set mrcepa0 n_it_max_dressed_ci 3 qp_run $EXE $INPUT energy="$(ezfio get mrcepa0 energy_pt2)" - eq $energy -76.2347764009137 2.e-4 + eq $energy -76.235786994991 2.e-4 } @test "MRCEPA0 H2O cc-pVDZ" { @@ -64,6 +64,6 @@ source $QP_ROOT/tests/bats/common.bats.sh ezfio set mrcepa0 n_it_max_dressed_ci 3 qp_run $EXE $INPUT energy="$(ezfio get mrcepa0 energy_pt2)" - eq $energy -76.2406942855164 2.e-4 + eq $energy -76.2417725924747 2.e-4 }