gcorr_loc(i)=0.0d0
enddo
do i=iatel_s,iatel_e
- if (i.le.1) cycle
+cAna if (i.le.1) cycle
if (itype(i).eq.ntyp1.or. itype(i+1).eq.ntyp1
- & .or. ((i+2).gt.nres)
- & .or. ((i-1).le.0)
- & .or. itype(i+2).eq.ntyp1
- & .or. itype(i-1).eq.ntyp1
+cAna & .or. ((i+2).gt.nres)
+cAna & .or. ((i-1).le.0)
+cAna & .or. itype(i+2).eq.ntyp1
+cAna & .or. itype(i-1).eq.ntyp1
&) cycle
C endif
if (itel(i).eq.0) goto 1215
num_conti=0
C write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
do j=ielstart(i),ielend(i)
- if (j.le.1) cycle
+cAna if (j.le.1) cycle
if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
- & .or.((j+2).gt.nres)
- & .or.((j-1).le.0)
- & .or.itype(j+2).eq.ntyp1
- & .or.itype(j-1).eq.ntyp1
+cAna & .or.((j+2).gt.nres)
+cAna & .or.((j-1).le.0)
+cAna & .or.itype(j+2).eq.ntyp1
+cAna & .or.itype(j-1).eq.ntyp1
&) cycle
if (itel(j).eq.0) goto 1216
ind=ind+1
c write (iout,*) ithet_start,ithet_end
do i=ithet_start,ithet_end
C if (itype(i-1).eq.ntyp1) cycle
- if (i.le.2) cycle
+c if (i.le.2) cycle
if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
& .or.itype(i).eq.ntyp1) cycle
C Zero the energy function and its derivative at 0 or pi.
y(2)=0.0D0
else
- if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
+ if (i.gt.3 .and. itype(max0(i-3,1)).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
c icrc=0
etheta=0.0D0
c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
do i=ithet_start,ithet_end
- if (i.eq.2) cycle
+c if (i.eq.2) cycle
c print *,i,itype(i-1),itype(i),itype(i-2)
if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1)
& .or.(itype(i).eq.ntyp1)) cycle
coskt(k)=dcos(k*theti2)
sinkt(k)=dsin(k*theti2)
enddo
- if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
+ if (i.gt.3 .and. itype(max0(i-3,1)).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
enddo
else
phii=0.0d0
- ityp1=nthetyp+1
+ ityp1=ithetyp(itype(i-2))
do k=1,nsingle
cosph1(k)=0.0d0
sinph1(k)=0.0d0
enddo
else
phii1=0.0d0
- ityp3=nthetyp+1
+ ityp3=ithetyp(itype(i))
do k=1,nsingle
cosph2(k)=0.0d0
sinph2(k)=0.0d0