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

...Xe bug fix...EJB

Browse source
This commit is contained in:
Eric Bylaska 2013-03-06 00:57:10 +00:00
parent 33ffba51e8
commit 60d5a17b10
1 changed files with 10 additions and 2 deletions
Download patch file Download diff file Expand all files Collapse all files

12
src/nwpw/nwpwlib/ion/seperate_pointcharge.F
View file

@ -126,8 +126,16 @@
logical qmmm
qmmm = .false.
if (index(string,'x').eq.1) qmmm = .true.
if (index(string,'X').eq.1) qmmm = .true.
if (index(string,'x').eq.1) then
qmmm = .true.
if (index(string,'e').eq.2) qmmm = .false.
if (index(string,'E').eq.2) qmmm = .false.
end if
if (index(string,'X').eq.1) then
qmmm = .true.
if (index(string,'e').eq.2) qmmm = .false.
if (index(string,'E').eq.2) qmmm = .false.
end if
if (index(string,'bq').eq.1) qmmm = .true.
if (index(string,'Bq').eq.1) qmmm = .true.
if (index(string,'bQ').eq.1) qmmm = .true.