Merge pull request #997 from edoapra/compilers-august-2024

QA updates
2026-07-29 06:35:39 -04:00 · 2024-08-15 10:52:53 -07:00 · 2024-08-15 10:52:53 -07:00 · b6ebbf92fa
commit b6ebbf92fa
parent 667ed8ec41 dde8977fa6
3 changed files with 4038 additions and 2949 deletions
--- a/QA/tests/qmmm_opt0/qmmm_opt0.out
+++ b/QA/tests/qmmm_opt0/qmmm_opt0.out
--- a/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.nw
+++ b/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.nw
@ -58,18 +58,19 @@ END

 scf
 thresh 1.0e-10
-tol2e 1.0e-10
-doublet 
+tol2e 1.0e-13
+doublet
 rohf
 end

 tce
 freeze atomic
 creomsd(t)
+eomsol 1
 tilesize 10
-thresh 1.0d-6
+thresh 5.0d-6
 nroots 2
 end

-task tce energy

+task tce energy
--- a/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.out
+++ b/QA/tests/tce_cr_eom_t_ch_rohf/tce_cr_eom_t_ch_rohf.out