comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-28 14:15:30 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

several nwxc_ functions can be called now as subroutines. This simplifies module dependencies

Browse source
This commit is contained in:
Edoardo Apra 2015-09-09 18:03:21 +00:00
parent 43a58e70b4
commit fc9fdc0438
1 changed files with 8 additions and 6 deletions
Download patch file Download diff file Expand all files Collapse all files

14
src/gradients/grad_force.F
View file

@ -64,7 +64,6 @@ C------------------------------------------------------------------------------
#include "inp.fh"
#include "xc.fh"
#include "case.fh"
#include "nwxc.fh"
c
logical use_nwxc
c
@ -175,6 +174,7 @@ c
c
logical lcdft ! Qin
integer ipop
logical out1
c
nproc = ga_nnodes()
c
@ -258,11 +258,13 @@ C get SCF MO vectors for density
if (ocdfit) jfac = 0.0d0
use_nwxc = util_module_avail("nwxc")
if (use_nwxc) then
if (nwxc_is_on()) then
if (nwxc_has_hfx()) then
xfac(1) = nwxc_wght_hfx()
endif
endif
call nwxc_getvals("nwxc_is_on",out1)
if (out1) then
call nwxc_getvals("nwxc_has_hfx",out1)
if (out1) then
call nwxc_getwght("nwxc_wght_hfx",xfac(1))
endif
endif
endif
kfac = xfac(1)
else