comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-28 06:05:44 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

Write charges in temp field

Browse source
This commit is contained in:
Tjerk Straatsma 2011-01-12 19:14:47 +00:00
parent 1fa4d08a77
commit 0d0dff4d3c
2 changed files with 4 additions and 3 deletions
Download patch file Download diff file Expand all files Collapse all files

2
src/prepar/pre_mkrst.F
View file

@ -741,7 +741,7 @@ c
+ int_mb(i_num),dbl_mb(i_mas),
+ mat,byte_mb(i_csa),int_mb(i_sat),int_mb(i_sgm),int_mb(i_sml),
+ int_mb(i_sfr),
+ dbl_mb(i_xs),dbl_mb(i_vs),msa,nsa,byte_mb(i_cwa),
+ dbl_mb(i_xs),dbl_mb(i_vs),dbl_mb(i_qsa),msa,nsa,byte_mb(i_cwa),
+ int_mb(i_wat),dbl_mb(i_xw),dbl_mb(i_vw),
+ mwm,mwa,nwm,nwa,dbl_mb(i_xwc),dbl_mb(i_vwc),mwmc,nwmc,slvnam,
+ iropt,irrand,nxrep,nyrep,nzrep,drep,msb,nsb,int_mb(i_isb),zdist,

5
src/prepar/pre_wrtpdb.F
View file

@ -1,6 +1,6 @@
logical function pre_wrtpdb(lfnout,lfnpdb,lrgpdb,filpdb,iopt,box,
+ num,amass,mat,
+ csa,isat,isgm,imol,ifra,xs,vs,msa,nsa,
+ csa,isat,isgm,imol,ifra,xs,vs,qsa,msa,nsa,
+ cwa,iwat,xw,vw,mwm,mwa,nwm,nwa,
+ xwc,vwc,mwmc,nwmc,slvnam,iropt,irrand,nxrep,nyrep,nzrep,drep,
+ msb,nsb,idsb,rdist,nskip,iskip,lang,lfnmrg,nmerge,xmerge,filmrg,
@ -26,7 +26,7 @@ c
character*16 cwa(mwa),csa(msa)
character*3 slvnam
real*8 amass(mat),xs(3,msa),vs(3,msa),xw(3,mwa,mwm),vw(3,mwa,mwm)
real*8 xwc(3,mwa,mwmc),vwc(3,mwa,mwmc),box(3)
real*8 xwc(3,mwa,mwmc),vwc(3,mwa,mwmc),box(3),qsa(msa)
integer iropt,irrand,nxrep,nyrep,nzrep,nskip
real*8 rdist,drep(3),xmerge(3,100)
integer msb,nsb,nmols,irenum,invert,nmerge
@ -151,6 +151,7 @@ c write(*,'(5i5)') i,j,k,isgm(i),isgm(j)
temp=4.009103873d1*amass(isat(i))*
+ (vs(1,i)*vs(1,i)+vs(2,i)*vs(2,i)+vs(3,i)*vs(3,i))
if(temp.gt.999.0) temp=999.989
temp=qsa(i)
sname=csa(i)(1:3)
if(sname(1:1).eq.'_') sname(1:1)=' '
if(sname(2:2).eq.'_') sname(2:2)=' '