Commit 4ec6a5aa authored by Gregor Michalicek's avatar Gregor Michalicek

Fix wrong number of treated bands in cdnval with EVP

...this also fixes the related "gained too much charge" error.
parent 8a23437a
......@@ -571,8 +571,8 @@ SUBROUTINE cdnvalJob_init(thisCdnvalJob,mpi,input,kpts,banddos,noco,results,jspi
IF (thisCdnvalJob%l_evp) THEN
noccbd_l = CEILING(REAL(thisCdnvalJob%noccbd(ikpt)) / mpi%isize)
thisCdnvalJob%nStart(ikpt) = thisCdnvalJob%nStart(ikpt) + mpi%irank*noccbd_l
thisCdnvalJob%nEnd(ikpt) = min(thisCdnvalJob%nStart(ikpt)+(mpi%irank+1)*noccbd_l-1, thisCdnvalJob%noccbd(ikpt))
thisCdnvalJob%nStart(ikpt) = thisCdnvalJob%nStart(ikpt) + mpi%irank*noccbd_l
thisCdnvalJob%noccbd(ikpt) = thisCdnvalJob%nEnd(ikpt) - thisCdnvalJob%nStart(ikpt) + 1
IF (thisCdnvalJob%noccbd(ikpt).LT.1) thisCdnvalJob%noccbd(ikpt) = 0
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment