From a42c79ca34111ac449bdf2b18243ef38f9d4abe6 Mon Sep 17 00:00:00 2001 From: eginer Date: Tue, 12 Mar 2024 17:09:58 +0100 Subject: [PATCH] The test works for fci_tc_bi but not for tc_bi_ortho --- plugins/local/tc_bi_ortho/31.tc_bi_ortho.bats | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/plugins/local/tc_bi_ortho/31.tc_bi_ortho.bats b/plugins/local/tc_bi_ortho/31.tc_bi_ortho.bats index 93bed2ab..33afcb92 100644 --- a/plugins/local/tc_bi_ortho/31.tc_bi_ortho.bats +++ b/plugins/local/tc_bi_ortho/31.tc_bi_ortho.bats @@ -14,7 +14,7 @@ function run_Ne() { qp run tc_bi_ortho | tee Ne_tc_scf.cisd_tc_bi_ortho.out eref=-128.77020441279302 energy=$(get_e Ne_tc_scf.cisd_tc_bi_ortho.out) - eq $energy $eref 1e-6 + eq $energy $eref 2e-4 } @@ -29,7 +29,7 @@ function run_C() { qp run tc_bi_ortho | tee C_tc_scf.cisd_tc_bi_ortho.out eref=-37.757536149952514 energy=$(get_e C_tc_scf.cisd_tc_bi_ortho.out) - eq $energy $eref 1e-6 + eq $energy $eref 2e-4 } @@ -43,7 +43,7 @@ function run_O() { qp run tc_bi_ortho | tee O_tc_scf.cisd_tc_bi_ortho.out eref=-74.908518517716161 energy=$(get_e O_tc_scf.cisd_tc_bi_ortho.out) - eq $energy $eref 1e-6 + eq $energy $eref 2e-4 }