comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-27 21:55:30 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

Merge pull request #941 from jeffhammond/tce_ccsd_e_fix_uninit

Browse source 
fix uninitialized variable issue in TCE CCSD energy
This commit is contained in:
NWChem: Open Source High-Performance Computational Chemistry 2024-01-20 10:45:40 -08:00 • committed by GitHub
commit b5639ec76c
No known key found for this signature in database
GPG key ID: B5690EEEBB952194
1 changed files with 1 additions and 0 deletions
Download patch file Download diff file Expand all files Collapse all files

1
src/tce/ccsd/ccsd_e.F
View file

@ -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