bsc(1,i)=0.0D0
read(irotam,*,end=112,err=112)(censc(k,1,i),k=1,3),
& ((blower(k,l,1),l=1,k),k=1,3)
+ censc(1,1,-i)=censc(1,1,i)
+ censc(2,1,-i)=censc(2,1,i)
+ censc(3,1,-i)=-censc(3,1,i)
+
do j=2,nlob(i)
read (irotam,*,end=112,err=112) bsc(j,i)
read (irotam,*,end=112,err=112) (censc(k,j,i),k=1,3),
& ((blower(k,l,j),l=1,k),k=1,3)
+ censc(1,j,-i)=censc(1,j,i)
+ censc(2,j,-i)=censc(2,j,i)
+ censc(3,j,-i)=-censc(3,j,i)
+C BSC is amplitude of Gaussian
enddo
do j=1,nlob(i)
do k=1,3
enddo
gaussc(k,l,j,i)=akl
gaussc(l,k,j,i)=akl
+ if (((k.eq.3).and.(l.ne.3))
+ & .or.((l.eq.3).and.(k.ne.3))) then
+ gaussc(k,l,j,-i)=-akl
+ gaussc(l,k,j,-i)=-akl
+ else
+ gaussc(k,l,j,-i)=akl
+ gaussc(l,k,j,-i)=akl
+ endif
enddo
enddo
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
+ write(iout,*) i,j,k,iblock,nterm(i,j,iblock),v1(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)
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 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)
+ 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
CCC
C
read (isccor,*,end=113,err=113) nsccortyp
+#ifdef SCCORPDB
read (isccor,*,end=113,err=113) (isccortyp(i),i=1,ntyp)
+#else
+ read (isccor,*,end=113,err=113) (isccortyp(i),i=-ntyp,ntyp)
+#endif
c write (iout,*) 'ntortyp',ntortyp
maxinter=3
cc maxinter is maximum interaction sites
- do l=1,maxinter
+ do l=1,maxinter
do i=1,nsccortyp
do j=1,nsccortyp
read (isccor,*,end=113,err=113) nterm_sccor(i,j),nlor_sccor(i,j)
v0ijsccor=0.0d0
si=-1.0d0
+
do k=1,nterm_sccor(i,j)
- read (isccor,*,end=113,err=113) kk,v1sccor(k,i,j),v2sccor(k,i,j)
- v0ijsccor=v0ijsccor+si*v1sccor(k,i,j)
+ read (isccor,*,end=113,err=113) kk,v1sccor(k,l,i,j)
+ & ,v2sccor(k,l,i,j)
+ v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
si=-si
enddo
do k=1,nlor_sccor(i,j)
write (iout,*) 'ityp',i,' jtyp',j
write (iout,*) 'Fourier constants'
do k=1,nterm_sccor(i,j)
- write (iout,'(2(1pe15.5))') v1sccor(k,i,j),v2sccor(k,i,j)
+ write (iout,'(2(1pe15.5))') v1sccor(k,l,i,j),v2sccor(k,l,i,j)
enddo
write (iout,*) 'Lorenz constants'
do k=1,nlor_sccor(i,j)
write (iout,*) "Coefficients of the cumulants"
endif
read (ifourier,*) nloctyp
- do i=1,nloctyp
+ do i=0,nloctyp-1
read (ifourier,*,end=115,err=115)
read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)
if (lprint) then
endif
B1(1,i) = b(3)
B1(2,i) = b(5)
+ B1(1,-i) = b(3)
+ B1(2,-i) = -b(5)
c b1(1,i)=0.0d0
c b1(2,i)=0.0d0
B1tilde(1,i) = b(3)
- B1tilde(2,i) =-b(5)
+ B1tilde(2,i) =-b(5)
+ B1tilde(1,-i) =-b(3)
+ B1tilde(2,-i) =b(5)
c b1tilde(1,i)=0.0d0
c b1tilde(2,i)=0.0d0
B2(1,i) = b(2)
B2(2,i) = b(4)
+ B2(1,-i) =b(2)
+ B2(2,-i) =-b(4)
+
c b2(1,i)=0.0d0
c b2(2,i)=0.0d0
CC(1,1,i)= b(7)
CC(2,2,i)=-b(7)
CC(2,1,i)= b(9)
CC(1,2,i)= b(9)
+ CC(1,1,-i)= b(7)
+ CC(2,2,-i)=-b(7)
+ CC(2,1,-i)=-b(9)
+ CC(1,2,-i)=-b(9)
c CC(1,1,i)=0.0d0
c CC(2,2,i)=0.0d0
c CC(2,1,i)=0.0d0
Ctilde(1,2,i)=b(9)
Ctilde(2,1,i)=-b(9)
Ctilde(2,2,i)=b(7)
+ Ctilde(1,1,-i)=b(7)
+ Ctilde(1,2,-i)=-b(9)
+ Ctilde(2,1,-i)=b(9)
+ Ctilde(2,2,-i)=b(7)
+
c Ctilde(1,1,i)=0.0d0
c Ctilde(1,2,i)=0.0d0
c Ctilde(2,1,i)=0.0d0
DD(2,2,i)=-b(6)
DD(2,1,i)= b(8)
DD(1,2,i)= b(8)
+ DD(1,1,-i)= b(6)
+ DD(2,2,-i)=-b(6)
+ DD(2,1,-i)=-b(8)
+ DD(1,2,-i)=-b(8)
c DD(1,1,i)=0.0d0
c DD(2,2,i)=0.0d0
c DD(2,1,i)=0.0d0
Dtilde(1,2,i)=b(8)
Dtilde(2,1,i)=-b(8)
Dtilde(2,2,i)=b(6)
+ Dtilde(1,1,-i)=b(6)
+ Dtilde(1,2,-i)=-b(8)
+ Dtilde(2,1,-i)=b(8)
+ Dtilde(2,2,-i)=b(6)
+
c Dtilde(1,1,i)=0.0d0
c Dtilde(1,2,i)=0.0d0
c Dtilde(2,1,i)=0.0d0
EE(2,2,i)=-b(10)+b(11)
EE(2,1,i)= b(12)-b(13)
EE(1,2,i)= b(12)+b(13)
+ EE(1,1,-i)= b(10)+b(11)
+ EE(2,2,-i)=-b(10)+b(11)
+ EE(2,1,-i)=-b(12)+b(13)
+ EE(1,2,-i)=-b(12)-b(13)
+
c ee(1,1,i)=1.0d0
c ee(2,2,i)=1.0d0
c ee(2,1,i)=0.0d0
projects / unres.git / blobdiff