scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

pw2casino: better fix for energy bug (N. Nemec) 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6767 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
nn245 2010-05-13 15:04:14 +00:00
parent dc8accb138
commit f36b438e9f
1 changed files with 1 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
PP/pw2casino_write.f90
View File

@ -357,8 +357,7 @@ CONTAINS
elocg = vloc(igtongl(ig),nt) * &
dble ( strf(ig,nt) * conjg(aux(nl(ig))) )
eloc = eloc + elocg
IF( gamma_only .and. (ig>1.or.any(g(:,ig)/=0.d0)) ) &
&eloc = eloc + elocg
IF( gamma_only .and. ig>=gstart) eloc = eloc + elocg
ENDDO
ENDDO