a variacional del estado de transición a la - Páxinas persoais - USC ...

112 C.1. MORATE2if (i.eq.icurt.or.i.eq.icurt+47.or.i.eq.icurt+94) thenread(92,*)read(92,*)read(92,*)read(92,*)endifif (i.lt.imax) thenread(92,10) (gh(i,j),j=k,i)elseread(92,10) (gh(i,j),j=k,k+5)endifif (i.eq.3*iat) thenimax=imax+6k=k+6read(92,*)read(92,*)read(92,*)read(92,*)endifenddoif(l.eq.1) thenicurt=icurt+10elseicurt=icurt+6endifl=l+1c=c+6enddodo i=1,3*iatdo j=1,igh(i,j)=gh(i,j)*0.06423enddoenddoclose(92)10 format(12x,6(1x,f17.9))20 format(5(1x,1pe16.8))returnendCsubroutine wogfimplicit double precision (a-h,o-z)parameter (itop=10000,natoms=100)character*80 stringcommon/opt/ iopcommon/gg/ energy,grad(3*natoms),gh(3*natoms,3*natoms)common/geom/x(natoms),y(natoms),z(natoms),is(natoms),iat,ich,imultopen (UNIT=93,status=’UNKNOWN’,FILE=’Test.FChk’)write(93,*) ’Program to emulate MORATE’write(93,10) ichwrite(93,20) imultwrite(93,30) energywrite(93,*) ’Current cartesian coordinates’write(93,50) (x(i),y(i),z(i),i=1,iat)write(93,50) (x(i)*1.889726,y(i)*1.889726,z(i)*1.889726,i=1,iat)if(iop.eq.0) write(93,*)