From 60d5a17b10e012f9d8daba29cfafca97826e7f4c Mon Sep 17 00:00:00 2001 From: Eric Bylaska Date: Wed, 6 Mar 2013 00:57:10 +0000 Subject: [PATCH] ...Xe bug fix...EJB --- src/nwpw/nwpwlib/ion/seperate_pointcharge.F | 12 ++++++++++-- 1 file changed, 10 insertions(+), 2 deletions(-) diff --git a/src/nwpw/nwpwlib/ion/seperate_pointcharge.F b/src/nwpw/nwpwlib/ion/seperate_pointcharge.F index c81d2343a9..ec31c6268e 100644 --- a/src/nwpw/nwpwlib/ion/seperate_pointcharge.F +++ b/src/nwpw/nwpwlib/ion/seperate_pointcharge.F @@ -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.