enddo
ip(5)=0.2
- ! do i=1,ntyp
- do i=1,ntyp
- do j=1,ntyp_molec(5)
++ do j=1,ntyp_molec(5)
++ do i=1,ntyp
+! do j=1,ntyp_molec(5)
! write (*,*) "Im in ALAB", i, " ", j
- do i=1,1
- do j=1,1
read(iion,*) &
- epscat(i,j),sigmacat(i,j),chicat(i,j),chicat(j,i),chippcat(i,j),chippcat(j,i), & ! tu jest 6
- (alphasurcat(k,i,j),k=1,4),sigmap1cat(i,j),sigmap2cat(i,j),& !6
- chiscat(i,j),chiscat(j,i), & ! 2 w tej lini
- nstatecat(i,j),(wstatecat(k,i,j),k=1,4), & !5 w tej lini - 1 integer pierwszy
- dheadcat(1,1,i,j),dheadcat(1,2,i,j),dheadcat(2,1,i,j),dheadcat(2,2,i,j),&! 4 w tej lini
- dtailcat(1,i,j),dtailcat(2,i,j), & ! 2
- epsheadcat(i,j),sig0headcat(i,j), & ! 2
+ epscat(i,j),sigmacat(i,j), &
+ ! chicat(i,j),chicat(j,i),chippcat(i,j),chippcat(j,i), &
+ chi1cat(i,j),chi2cat(i,j),chipp1cat(i,j),chipp2cat(i,j), &
+
+ (alphasurcat(k,i,j),k=1,4),sigmap1cat(i,j),sigmap2cat(i,j),&
+ ! chiscat(i,j),chiscat(j,i), &
+ chis1cat(i,j),chis2cat(i,j), &
+
+ nstatecat(i,j),(wstatecat(k,i,j),k=1,4), & !5 w tej lini - 1 integer pierwszy
+ dheadcat(1,1,i,j),dheadcat(1,2,i,j),dheadcat(2,1,i,j),dheadcat(2,2,i,j),&
+ dtailcat(1,i,j),dtailcat(2,i,j), &
+ epsheadcat(i,j),sig0headcat(i,j), &
!wdipcat = w1 , w2
- rborncat(i,j),rborncat(j,i),(wqdipcat(k,i,j),k=1,2), & ! 4
- alphapolcat(i,j),alphapolcat(j,i), & ! 2
- (alphisocat(k,i,j),k=1,4),sigiso1cat(i,j),sigiso2cat(i,j),epsintabcat(i,j),debaykapcat(i,j) ! 8
- ! print *,epscat(i,j),sigmacat(i,j),chicat(i,j),chicat(j,i),chippcat(i,j),chippcat(j,i)
- ! print *, (alphasurcat(k,i,j),k=1,4),sigmap1cat(i,j),sigmap2cat(i,j)
- ! print *, chiscat(i,j),chiscat(j,i)
- ! print *,nstatecat(i,j),(wstatecat(k,i,j),k=1,4)
- ! print *, dheadcat(1,1,i,j),dheadcat(1,2,i,j),dheadcat(2,1,i,j),dheadcat(2,2,i,j)
- ! print *, dtailcat(1,i,j),dtailcat(2,i,j)
- ! print *, epsheadcat(i,j),sig0headcat(i,j)
- ! print *, rborncat(i,j),rborncat(j,i),(wqdipcat(k,i,j),k=1,2)
- ! print *, alphapolcat(i,j),alphapolcat(j,i)
- ! print *, (alphisocat(k,i,j),k=1,4),sigiso1cat(i,j),sigiso2cat(i,j),epsintabcat(i,j),debaykapcat(i,j)
+ ! rborncat(i,j),rborncat(j,i),&
+ rborn1cat(i,j),rborn2cat(i,j),&
+ (wqdipcat(k,i,j),k=1,2), &
+ alphapolcat(i,j),alphapolcat(j,i), &
+ (alphisocat(k,i,j),k=1,4),sigiso1cat(i,j),sigiso2cat(i,j),epsintabcat(i,j),debaykapcat(i,j)
! print *,eps(i,j),sigma(i,j),"SIGMAP",i,j,sigmap1(i,j),sigmap2(j,i)
+ ! if (i.eq.1) then
+ ! write (iout,*) 'i= ', i, ' j= ', j
+ ! write (iout,*) 'epsi0= ', epscat(1,j)
+ ! write (iout,*) 'sigma0= ', sigmacat(1,j)
+ ! write (iout,*) 'chi(i,j)= ', chicat(1,j)
+ ! write (iout,*) 'chi(j,i)= ', chicat(j,1)
+ ! write (iout,*) 'chip(i,j)= ', chippcat(1,j)
+ ! write (iout,*) 'chip(j,i)= ', chippcat(j,1)
+ ! write (iout,*) 'alphasur1= ', alphasurcat(1,1,j)
+ ! write (iout,*) 'alphasur2= ', alphasurcat(2,1,j)
+ ! write (iout,*) 'alphasur3= ', alphasurcat(3,1,j)
+ ! write (iout,*) 'alphasur4= ', alphasurcat(4,1,j)
+ ! write (iout,*) 'sig1= ', sigmap1cat(1,j)
+ ! write (iout,*) 'chis(i,j)= ', chiscat(1,j)
+ ! write (iout,*) 'chis(j,i)= ', chiscat(j,1)
+ ! write (iout,*) 'dhead= ', dheadcat(1,1,1,j)
+ ! write (iout,*) 'a1= ', rborncat(j,1)
+ ! write (iout,*) 'a2= ', rborncat(1,j)
+ ! write (iout,*) 'epsin= ', epsintabcat(1,j), epsintabcat(j,1)
+ ! write (iout,*) 'alphapol1= ', alphapolcat(1,j)
+ ! write (iout,*) 'w1= ', wqdipcat(1,1,j)
+ ! write (iout,*) 'w2= ', wqdipcat(2,1,j)
+ ! endif
+
+ !
+ ! If ((i.eq.1).and.(j.eq.27)) then
+ ! write (iout,*) 'SEP'
+ ! Write (iout,*) 'w1= ', wqdipcat(1,1,27)
+ ! Write (iout,*) 'w2= ', wqdipcat(2,1,27)
+ ! endif
+
END DO
END DO
allocate(aa_aq_cat(-ntyp:ntyp,ntyp),bb_aq_cat(-ntyp:ntyp,ntyp))