From dc06be416f210033f77cb727894a0cb635c7a0f1 Mon Sep 17 00:00:00 2001 From: Jeff Hammond Date: Sat, 20 Jan 2024 14:15:32 +0200 Subject: [PATCH] e_c was uninitialized when i cleaned this code up, i forgot to initialize e_c at the top of the procedure, which leads to NaNs appeared in some cases. Signed-off-by: Jeff Hammond --- src/tce/ccsd/ccsd_e.F | 1 + 1 file changed, 1 insertion(+) diff --git a/src/tce/ccsd/ccsd_e.F b/src/tce/ccsd/ccsd_e.F index 7b2736fa5b..76e1b7c6aa 100644 --- a/src/tce/ccsd/ccsd_e.F +++ b/src/tce/ccsd/ccsd_e.F @@ -441,6 +441,7 @@ C i0 ( )_vt + = 1/4 * Sum ( h3 h4 p1 p2 ) * t ( p1 p2 h3 h4 )_t * v ( h3 h4 nprocs = GA_NNODES() count = 0 next = NXTASK(nprocs, 1) + e_c = 0.0d0 IF (next.eq.count) THEN IF (0 .eq. ieor(irrep_v,irrep_t)) THEN DO p1b = noab+1,noab+nvab