comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-28 22:25:48 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

...EJB

Browse source
This commit is contained in:
Eric Bylaska 2023-11-01 08:29:01 -07:00 • committed by edoapra
parent 2af7a76248
commit 103133eabc
No known key found for this signature in database
GPG key ID: 9E6A0B70826967BA
3 changed files with 2 additions and 2 deletions
Download patch file Download diff file Expand all files Collapse all files

1
src/nwpw/nwpwlib/D1dB/Dne.F
View file

@ -964,6 +964,7 @@ c call Pack_npack(1,npack1)
else
c call Dneall_m_scatter(mpack(mb),int_mb(mindx(1,mb)),
c > hml,dbl_mb(mat_tmp(1)))
do ms=ms1,ms2
shift = 1 + (ms-1)*neq(1)*npack1
c shift2 = (ms-1)*ishift2

1
src/nwpw/nwpwlib/DMatrix/DMatrix-mpi.F
View file

@ -68,6 +68,7 @@ c real*8 B(ldb,*)
integer request1(4),request2(4)
integer bshift2(0:np_j)
bshift = 1
bshift2(0) = 1
do jj=1,np_j

2
src/nwpw/pspw/lib/electron/psi_H.F
View file

@ -211,8 +211,6 @@ c > call D3dB_rr_Sum(1,dcpl_mb(vall(1)),v_field,dcpl_mb(vall(1)))
* **** Hpsi_k = Hpsi_k + FFT[vall_r+xcp)*psi_r +Vsic*psi_r] ****
* **************************************************************
indx1 = 1
indx2 = 1
done = .false.