& ntheterm3,nsingle,ndouble
C print *, "tu"
nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
+ write(iout,*) "I am here",ntyp1
read (ithep,*,err=111,end=111) (ithetyp(i),i=1,ntyp1)
+C write(iout,*) "I am herew"
do i=-ntyp1,-1
ithetyp(i)=-ithetyp(-i)
enddo
C
read (itorp,*,end=113,err=113) ntortyp
read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
-c write (iout,*) 'ntortyp',ntortyp
- do i=1,ntortyp
- do j=1,ntortyp
- read (itorp,*,end=113,err=113) nterm(i,j),nlor(i,j)
+ do iblock=1,2
+ do i=-ntyp,-1
+ itortyp(i)=-itortyp(-i)
+ enddo
+ write (iout,*) 'ntortyp',ntortyp
+ do i=0,ntortyp-1
+ do j=-ntortyp+1,ntortyp-1
+ read (itorp,*,end=113,err=113) nterm(i,j,iblock),
+ & nlor(i,j,iblock)
+ nterm(-i,-j,iblock)=nterm(i,j,iblock)
+ nlor(-i,-j,iblock)=nlor(i,j,iblock)
v0ij=0.0d0
si=-1.0d0
- do k=1,nterm(i,j)
- read (itorp,*,end=113,err=113) kk,v1(k,i,j),v2(k,i,j)
- v0ij=v0ij+si*v1(k,i,j)
+ do k=1,nterm(i,j,iblock)
+ read (itorp,*,end=113,err=113) kk,v1(k,i,j,iblock),
+ & v2(k,i,j,iblock)
+ v1(k,-i,-j,iblock)=v1(k,i,j,iblock)
+ v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
+ v0ij=v0ij+si*v1(k,i,j,iblock)
si=-si
+c write(iout,*) i,j,k,iblock,nterm(i,j,iblock)
+c write(iout,*) v1(k,-i,-j,iblock),v1(k,i,j,iblock),
+c &v2(k,-i,-j,iblock),v2(k,i,j,iblock)
enddo
- do k=1,nlor(i,j)
+ do k=1,nlor(i,j,iblock)
read (itorp,*,end=113,err=113) kk,vlor1(k,i,j),
- & vlor2(k,i,j),vlor3(k,i,j)
+ & vlor2(k,i,j),vlor3(k,i,j)
v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2)
enddo
- v0(i,j)=v0ij
+ v0(i,j,iblock)=v0ij
+ v0(-i,-j,iblock)=v0ij
enddo
enddo
+ enddo
close (itorp)
if (lprint) then
- write (iout,'(/a/)') 'Torsional constants:'
- do i=1,ntortyp
- do j=1,ntortyp
+ write (iout,'(/a/)') 'Torsional constants:'
+ do i=1,ntortyp
+ do j=1,ntortyp
write (iout,*) 'ityp',i,' jtyp',j
write (iout,*) 'Fourier constants'
- do k=1,nterm(i,j)
- write (iout,'(2(1pe15.5))') v1(k,i,j),v2(k,i,j)
+ do k=1,nterm(i,j,iblock)
+ write (iout,'(2(1pe15.5))') v1(k,i,j,iblock),
+ & v2(k,i,j,iblock)
enddo
write (iout,*) 'Lorenz constants'
- do k=1,nlor(i,j)
- write (iout,'(3(1pe15.5))')
+ do k=1,nlor(i,j,iblock)
+ write (iout,'(3(1pe15.5))')
& vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
enddo
enddo
C
C 6/23/01 Read parameters for double torsionals
C
- do i=1,ntortyp
- do j=1,ntortyp
- do k=1,ntortyp
+C do i=1,ntortyp
+C do j=1,ntortyp
+C do k=1,ntortyp
+ do iblock=1,2
+ do i=0,ntortyp-1
+ do j=-ntortyp+1,ntortyp-1
+ do k=-ntortyp+1,ntortyp-1
read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
write (iout,*) "OK onelett",
& i,j,k,t1,t2,t3
#endif
stop "Error in double torsional parameter file"
endif
- read (itordp,*,end=114,err=114) ntermd_1(i,j,k),
- & ntermd_2(i,j,k)
- read (itordp,*,end=114,err=114) (v1c(1,l,i,j,k),l=1,
- & ntermd_1(i,j,k))
- read (itordp,*,end=114,err=114) (v1s(1,l,i,j,k),l=1,
- & ntermd_1(i,j,k))
- read (itordp,*,end=114,err=114) (v1c(2,l,i,j,k),l=1,
- & ntermd_1(i,j,k))
- read (itordp,*,end=114,err=114) (v1s(2,l,i,j,k),l=1,
- & ntermd_1(i,j,k))
- read (itordp,*,end=114,err=114) ((v2c(l,m,i,j,k),
- & v2c(m,l,i,j,k),v2s(l,m,i,j,k),v2s(m,l,i,j,k),
- & m=1,l-1),l=1,ntermd_2(i,j,k))
- enddo
- enddo
- enddo
+ read (itordp,*,end=114,err=114) ntermd_1(i,j,k,iblock),
+ & ntermd_2(i,j,k,iblock)
+ ntermd_1(-i,-j,-k,iblock)=ntermd_1(i,j,k,iblock)
+ ntermd_2(-i,-j,-k,iblock)=ntermd_2(i,j,k,iblock)
+ read (itordp,*,end=114,err=114) (v1c(1,l,i,j,k,iblock),l=1,
+ & ntermd_1(i,j,k,iblock))
+ read (itordp,*,end=114,err=114)(v1s(1,l,i,j,k,iblock),l=1,
+ & ntermd_1(i,j,k,iblock))
+ read (itordp,*,end=114,err=114)(v1c(2,l,i,j,k,iblock),l=1,
+ & ntermd_1(i,j,k,iblock))
+ read (itordp,*,end=114,err=114)(v1s(2,l,i,j,k,iblock),l=1,
+ & ntermd_1(i,j,k,iblock))
+C Martix of D parameters for one dimesional foureir series
+ do l=1,ntermd_1(i,j,k,iblock)
+ v1c(1,l,-i,-j,-k,iblock)=v1c(1,l,i,j,k,iblock)
+ v1s(1,l,-i,-j,-k,iblock)=-v1s(1,l,i,j,k,iblock)
+ v1c(2,l,-i,-j,-k,iblock)=v1c(2,l,i,j,k,iblock)
+ v1s(2,l,-i,-j,-k,iblock)=-v1s(2,l,i,j,k,iblock)
+c write(iout,*) "whcodze" ,
+c & v1s(2,l,-i,-j,-k,iblock),v1s(2,l,i,j,k,iblock)
+ enddo
+ read (itordp,*,end=114,err=114) ((v2c(l,m,i,j,k,iblock),
+ & v2c(m,l,i,j,k,iblock),v2s(l,m,i,j,k,iblock),
+ & v2s(m,l,i,j,k,iblock),
+ & m=1,l-1),l=1,ntermd_2(i,j,k,iblock))
+C Martix of D parameters for two dimesional fourier series
+ do l=1,ntermd_2(i,j,k,iblock)
+ do m=1,l-1
+ v2c(l,m,-i,-j,-k,iblock)=v2c(l,m,i,j,k,iblock)
+ v2c(m,l,-i,-j,-k,iblock)=v2c(m,l,i,j,k,iblock)
+ v2s(l,m,-i,-j,-k,iblock)=-v2s(l,m,i,j,k,iblock)
+ v2s(m,l,-i,-j,-k,iblock)=-v2s(m,l,i,j,k,iblock)
+ enddo!m
+ enddo!l
+ enddo!k
+ enddo!j
+ enddo!i
+ enddo!iblock
if (lprint) then
- write (iout,*)
+ write (iout,*)
write (iout,*) 'Constants for double torsionals'
do iblock=1,2
do i=0,ntortyp-1
do j=-ntortyp+1,ntortyp-1
do k=-ntortyp+1,ntortyp-1
write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
- & ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k)
+ & ' nsingle',ntermd_1(i,j,k,iblock),
+ & ' ndouble',ntermd_2(i,j,k,iblock)
write (iout,*)
write (iout,*) 'Single angles:'
- do l=1,ntermd_1(i,j,k)
- write (iout,'(i5,2f10.5,5x,2f10.5)') l,
- & v1c(1,l,i,j,k),v1s(1,l,i,j,k),
- & v1c(2,l,i,j,k),v1s(2,l,i,j,k)
+ do l=1,ntermd_1(i,j,k,iblock)
+ write (iout,'(i5,2f10.5,5x,2f10.5,5x,2f10.5)') l,
+ & v1c(1,l,i,j,k,iblock),v1s(1,l,i,j,k,iblock),
+ & v1c(2,l,i,j,k,iblock),v1s(2,l,i,j,k,iblock),
+ & v1s(1,l,-i,-j,-k,iblock),v1s(2,l,-i,-j,-k,iblock)
enddo
write (iout,*)
write (iout,*) 'Pairs of angles:'
- write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
- do l=1,ntermd_2(i,j,k)
- write (iout,'(i5,20f10.5)')
- & l,(v2c(l,m,i,j,k),m=1,ntermd_2(i,j,k))
+ write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
+ do l=1,ntermd_2(i,j,k,iblock)
+ write (iout,'(i5,20f10.5)')
+ & l,(v2c(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock))
enddo
write (iout,*)
- write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
- do l=1,ntermd_2(i,j,k)
- write (iout,'(i5,20f10.5)')
- & l,(v2s(l,m,i,j,k),m=1,ntermd_2(i,j,k))
+ write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
+ do l=1,ntermd_2(i,j,k,iblock)
+ write (iout,'(i5,20f10.5)')
+ & l,(v2s(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock)),
+ & (v2s(l,m,-i,-j,-k,iblock),m=1,ntermd_2(i,j,k,iblock))
enddo
write (iout,*)
enddo
C
read (isccor,*,end=1113,err=1113) nsccortyp
#ifdef SCCORPDB
+ write (iout,*) "Tu wchodze"
read (isccor,*,end=1113,err=1113) (isccortyp(i),i=1,ntyp)
do i=-ntyp,-1
isccortyp(i)=-isccortyp(-i)
enddo
iscprol=isccortyp(20)
-c write (iout,*) 'ntortyp',ntortyp
+C write (iout,*) 'ntortyp',ntortyp
maxinter=3
cc maxinter is maximum interaction sites
do l=1,maxinter
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=119,err=119) kk,v1sccor(k,l,i,j)
+ read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j)
& ,v2sccor(k,l,i,j)
+c write(iout,*) "k=",kk
if (j.eq.iscprol) then
if (i.eq.isccortyp(10)) then
v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
enddo
close (isccor)
#else
+ write(iout,*) "a tu nie wchodze"
read (isccor,*,end=119,err=119) (isccortyp(i),i=1,ntyp)
c write (iout,*) 'ntortyp',ntortyp
maxinter=3
projects / unres.git / blobdiff