2
c $Id: ewald_excl.f 19707 2010-10-29 17:59:36Z d3y133 $
5
SUBROUTINE ewald_excl(iii,rij,rijsq,jbeg,jend,ewald3)
17
integer jbeg,jend,iatm,jatm
19
real*8 rij,drij,arij,rijsq
20
real*8 ewald3,erfxc,force
22
dimension rij(mxnlist,3),rijsq(mxnlist)
34
if(rijsq(k).lt.rcutsq)then
39
ewald3=ewald3-convfct1*typchge(iatm)*typchge(jatm)
40
$ *(1-erfxc(arij))/drij
42
force=-convfct1*typchge(iatm)*typchge(jatm)*
43
$ ((1-erfxc(arij))-2*arij/sqrpi*exp(-arij*arij))
46
fff(iii,1)=fff(iii,1)+convfct2*force*rij(k,1)
47
fff(iii,2)=fff(iii,2)+convfct2*force*rij(k,2)
48
fff(iii,3)=fff(iii,3)+convfct2*force*rij(k,3)
50
fff(j,1)=fff(j,1)-convfct2*force*rij(k,1)
51
fff(j,2)=fff(j,2)-convfct2*force*rij(k,2)
52
fff(j,3)=fff(j,3)-convfct2*force*rij(k,3)