enddo
enddo
endif
+ read(iliptranpar,*) pepliptran
+ do i=1,ntyp
+ read(iliptranpar,*) liptranene(i)
+ enddo
+ close(iliptranpar)
#ifdef CRYST_THETA
C
C Read the parameters of the probability distribution/energy expression
endif
goto 50
C---------------------- GB or BP potential -----------------------------
- 30 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),
- & (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip0(i),i=1,ntyp),
- & (alp(i),i=1,ntyp)
+ 30 do i=1,ntyp
+ read (isidep,*)(eps(i,j),j=i,ntyp)
+ enddo
+ read (isidep,*)(sigma0(i),i=1,ntyp)
+ read (isidep,*)(sigii(i),i=1,ntyp)
+ read (isidep,*)(chip0(i),i=1,ntyp)
+ read (isidep,*)(alp(i),i=1,ntyp)
C For the GB potential convert sigma'**2 into chi'
+ do i=1,ntyp
+ read (isidep,*)(epslip(i,j),j=i,ntyp)
+C write(iout,*) "WARNING!!",i,ntyp
+ write(iout,*) "epslip", i, (epslip(i,j),j=i,ntyp)
+C do j=1,ntyp
+C epslip(i,j)=epslip(i,j)+0.05d0
+C enddo
+ enddo
if (ipot.eq.4) then
do i=1,ntyp
chip(i)=(chip0(i)-1.0D0)/(chip0(i)+1.0D0)
do i=2,ntyp
do j=1,i-1
eps(i,j)=eps(j,i)
+ epslip(i,j)=epslip(j,i)
enddo
enddo
do i=1,ntyp
do i=1,ntyp
do j=i,ntyp
epsij=eps(i,j)
+ epsijlip=epslip(i,j)
if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
rrij=sigma(i,j)
else
r0(j,i)=rrij
rrij=rrij**expon
epsij=eps(i,j)
- sigeps=dsign(1.0D0,epsij)
- epsij=dabs(epsij)
- aa(i,j)=epsij*rrij*rrij
- bb(i,j)=-sigeps*epsij*rrij
- aa(j,i)=aa(i,j)
- bb(j,i)=bb(i,j)
- if (ipot.gt.2) then
+ sigeps=dsign(1.0D0,epsij)
+ epsij=dabs(epsij)
+ aa_aq(i,j)=epsij*rrij*rrij
+ bb_aq(i,j)=-sigeps*epsij*rrij
+ aa_aq(j,i)=aa_aq(i,j)
+ bb_aq(j,i)=bb_aq(i,j)
+ sigeps=dsign(1.0D0,epsijlip)
+ epsijlip=dabs(epsijlip)
+ aa_lip(i,j)=epsijlip*rrij*rrij
+ bb_lip(i,j)=-sigeps*epsijlip*rrij
+ aa_lip(j,i)=aa_lip(i,j)
+ bb_lip(j,i)=bb_lip(i,j)
+ if (ipot.gt.2) then
sigt1sq=sigma0(i)**2
sigt2sq=sigma0(j)**2
sigii1=sigii(i)
endif
if (lprint) then
write (iout,'(2(a3,2x),3(1pe10.3),5(0pf8.3))')
- & restyp(i),restyp(j),aa(i,j),bb(i,j),augm(i,j),
+ & restyp(i),restyp(j),aa_aq(i,j),bb_aq(i,j),augm(i,j),
& sigma(i,j),r0(i,j),chi(i,j),chi(j,i)
endif
enddo