+
+! Ions by Aga
+
+ allocate(alphapolcat(ntyp,ntyp),epsheadcat(ntyp,ntyp),sig0headcat(ntyp,ntyp))
+ allocate(sigiso1cat(ntyp,ntyp),rborn1cat(ntyp,ntyp),rborn2cat(ntyp,ntyp),sigmap1cat(ntyp,ntyp))
+ allocate(sigmap2cat(ntyp,ntyp),sigiso2cat(ntyp,ntyp))
+ allocate(chis1cat(ntyp,ntyp),chis2cat(ntyp,ntyp),wquadcat(ntyp,ntyp),chipp1cat(ntyp,ntyp),chipp2cat(ntyp,ntyp))
+ allocate(epsintabcat(ntyp,ntyp))
+ allocate(dtailcat(2,ntyp,ntyp))
+ allocate(alphasurcat(4,ntyp,ntyp),alphisocat(4,ntyp,ntyp))
+ allocate(wqdipcat(2,ntyp,ntyp))
+ allocate(wstatecat(4,ntyp,ntyp))
+ allocate(dheadcat(2,2,ntyp,ntyp))
+ allocate(nstatecat(ntyp,ntyp))
+ allocate(debaykapcat(ntyp,ntyp))
+
+ if (.not.allocated(epscat)) allocate (epscat(0:ntyp1,0:ntyp1))
+ if (.not.allocated(sigmacat)) allocate(sigmacat(0:ntyp1,0:ntyp1))
+! if (.not.allocated(chicat)) allocate(chicat(ntyp1,ntyp1)) !(ntyp,ntyp)
+ if (.not.allocated(chi1cat)) allocate(chi1cat(ntyp1,ntyp1)) !(ntyp,ntyp)
+ if (.not.allocated(chi2cat)) allocate(chi2cat(ntyp1,ntyp1)) !(ntyp,ntyp)
+
+
+ if (.not.allocated(ichargecat)) allocate (ichargecat(ntyp_molec(5)))
+! i to SC, j to jon, isideocat - nazwa pliku z ktorego czytam parametry
+ if (oldion.eq.0) then
+ if (.not.allocated(icharge)) then ! this mean you are oprating in old sc-sc mode
+ allocate(icharge(1:ntyp1))
+ read(iion,*) (icharge(i),i=1,ntyp)
+ else
+ read(iion,*) ijunk
+ endif
+
+ do i=1,ntyp_molec(5)
+ read(iion,*) msc(i,5),restok(i,5),ichargecat(i)
+ print *,msc(i,5),restok(i,5)
+ enddo
+ ip(5)=0.2
+!DIR$ NOUNROLL
+ do j=1,ntyp_molec(5)
+ do i=1,ntyp
+! do j=1,ntyp_molec(5)
+! write (*,*) "Im in ALAB", i, " ", j
+ read(iion,*) &
+ 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),&
+ 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))
+ do i=1,ntyp
+ do j=1,ntyp_molec(5)
+ epsij=epscat(i,j)
+ rrij=sigmacat(i,j)
+ rrij=rrij**expon
+ sigeps=dsign(1.0D0,epsij)
+ epsij=dabs(epsij)
+ aa_aq_cat(i,j)=epsij*rrij*rrij
+ bb_aq_cat(i,j)=-sigeps*epsij*rrij
+ enddo
+ enddo
+
+ do i=1,ntyp
+ do j=1,ntyp_molec(5)
+ if (i.eq.10) then
+ write (iout,*) 'i= ', i, ' j= ', j
+ write (iout,*) 'epsi0= ', epscat(i,j)
+ write (iout,*) 'sigma0= ', sigmacat(i,j)
+ write (iout,*) 'chi1= ', chi1cat(i,j)
+ write (iout,*) 'chi1= ', chi2cat(i,j)
+ write (iout,*) 'chip1= ', chipp1cat(1,j)
+ write (iout,*) 'chip2= ', chipp2cat(1,j)
+ 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,*) 'sig2= ', sigmap2cat(1,j)
+ write (iout,*) 'chis1= ', chis1cat(1,j)
+ write (iout,*) 'chis1= ', chis2cat(1,j)
+ write (iout,*) 'nstatecat(i,j)= ', nstatecat(1,j)
+ write (iout,*) 'wstatecat(k,i,j),k=1= ',wstatecat(1,1,j)
+ write (iout,*) 'dhead= ', dheadcat(1,1,1,j)
+ write (iout,*) 'dhead2= ', dheadcat(1,2,1,j)
+ write (iout,*) 'a1= ', rborn1cat(i,j)
+ write (iout,*) 'a2= ', rborn2cat(i,j)
+ write (iout,*) 'epsin= ', epsintabcat(1,j), epsintabcat(j,1)
+ write (iout,*) 'alphapol1= ', alphapolcat(1,j)
+ write (iout,*) 'alphapol2= ', alphapolcat(j,1)
+ write (iout,*) 'w1= ', wqdipcat(1,i,j)
+ write (iout,*) 'w2= ', wqdipcat(2,i,j)
+ write (iout,*) 'debaykapcat(i,j)= ', debaykapcat(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
+
+ enddo
+ enddo
+
+ endif
+