endif
write (2,*) "Start reading THETA_PDB"
do i=1,ntyp
- read (ithep_pdb,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2),
- & (bthet(j,i),j=1,2)
- read (ithep_pdb,*,err=111,end=111) (polthet(j,i),j=0,3)
- read (ithep_pdb,*,err=111,end=111) (gthet(j,i),j=1,3)
- read (ithep_pdb,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
+ read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i,1,1),j=1,2),
+ & (bthet(j,i,1,1),j=1,2)
+ read (ithep,*,err=111,end=111) (polthet(j,i),j=0,3)
+ read (ithep,*,err=111,end=111) (gthet(j,i),j=1,3)
+ read (ithep,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
sigc0(i)=sigc0(i)**2
enddo
+ do i=1,ntyp
+ athet(1,i,1,-1)=athet(1,i,1,1)
+ athet(2,i,1,-1)=athet(2,i,1,1)
+ bthet(1,i,1,-1)=-bthet(1,i,1,1)
+ bthet(2,i,1,-1)=-bthet(2,i,1,1)
+ athet(1,i,-1,1)=-athet(1,i,1,1)
+ athet(2,i,-1,1)=-athet(2,i,1,1)
+ bthet(1,i,-1,1)=bthet(1,i,1,1)
+ bthet(2,i,-1,1)=bthet(2,i,1,1)
+ enddo
+ do i=-ntyp,-1
+ a0thet(i)=a0thet(-i)
+ athet(1,i,-1,-1)=athet(1,-i,1,1)
+ athet(2,i,-1,-1)=-athet(2,-i,1,1)
+ bthet(1,i,-1,-1)=bthet(1,-i,1,1)
+ bthet(2,i,-1,-1)=-bthet(2,-i,1,1)
+ athet(1,i,-1,1)=athet(1,-i,1,1)
+ athet(2,i,-1,1)=-athet(2,-i,1,1)
+ bthet(1,i,-1,1)=-bthet(1,-i,1,1)
+ bthet(2,i,-1,1)=bthet(2,-i,1,1)
+ athet(1,i,1,-1)=-athet(1,-i,1,1)
+ athet(2,i,1,-1)=athet(2,-i,1,1)
+ bthet(1,i,1,-1)=bthet(1,-i,1,1)
+ bthet(2,i,1,-1)=-bthet(2,-i,1,1)
+ theta0(i)=theta0(-i)
+ sig0(i)=sig0(-i)
+ sigc0(i)=sigc0(-i)
+ do j=0,3
+ polthet(j,i)=polthet(j,-i)
+ enddo
+ do j=1,3
+ gthet(j,i)=gthet(j,-i)
+ enddo
+ enddo
write (2,*) "End reading THETA_PDB"
close (ithep_pdb)
#endif
do j=1,nsccortyp
read (isccor,*,end=113,err=113) nterm_sccor(i,j),nlor_sccor(i,j)
v0ijsccor=0.0d0
+ v0ijsccor1=0.0d0
+ v0ijsccor2=0.0d0
+ v0ijsccor3=0.0d0
si=-1.0d0
-
+ nterm_sccor(-i,j)=nterm_sccor(i,j)
+ nterm_sccor(-i,-j)=nterm_sccor(i,j)
+ nterm_sccor(i,-j)=nterm_sccor(i,j)
do k=1,nterm_sccor(i,j)
read (isccor,*,end=113,err=113) kk,v1sccor(k,l,i,j)
& ,v2sccor(k,l,i,j)
if (j.eq.iscprol) then
+ if (i.eq.isccortyp(10)) then
+ v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+ v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+ else
v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)*0.5d0
& +v2sccor(k,l,i,j)*dsqrt(0.75d0)
v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)*0.5d0
v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
+ endif
else
+ if (i.eq.isccortyp(10)) then
+ v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+ v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+ else
+ if (j.eq.isccortyp(10)) then
+ v1sccor(k,l,-i,j)=v1sccor(k,l,i,j)
+ v2sccor(k,l,-i,j)=-v2sccor(k,l,i,j)
+ else
v1sccor(k,l,i,-j)=-v1sccor(k,l,i,j)
v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
- endif
+ endif
+ endif
+ endif
v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
+ v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j)
+ v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j)
+ v0ijsccor3=v0ijsccor+si*v1sccor(k,l,-i,-j)
si=-si
enddo
do k=1,nlor_sccor(i,j)
v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
&(1+vlor3sccor(k,i,j)**2)
enddo
- v0sccor(i,j)=v0ijsccor
+ v0sccor(l,i,j)=v0ijsccor
+ v0sccor(l,-i,j)=v0ijsccor1
+ v0sccor(l,i,-j)=v0ijsccor2
+ v0sccor(l,-i,-j)=v0ijsccor3
enddo
enddo
enddo