forked from lijiext/lammps
249 lines
8.4 KiB
FortranFixed
249 lines
8.4 KiB
FortranFixed
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C author: X. W. Zhou, xzhou@sandia.gov
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c open(unit=5,file='a.i')
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call inter
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c close(5)
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call writeset
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stop
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end
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ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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c main subroutine. c
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ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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subroutine inter
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character*80 atomtype,atommatch,outfile,outelem
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namelist /funccard/ atomtype
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common /pass1/ re(16),fe(16),rhoe(16),alpha(16),
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* beta(16),beta1(16),A(16),B(16),cai(16),ramda(16),
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* ramda1(16),Fi0(16),Fi1(16),Fi2(16),Fi3(16),
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* Fm0(16),Fm1(16),Fm2(16),Fm3(16),Fm4(16),
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* fnn(16),Fn(16),rhoin(16),rhoout(16),rhol(16),
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* rhoh(16),rhos(16)
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common /pass2/ ielement(16),amass(16),Fr(5000,16),
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* rhor(5000,16),z2r(5000,16,16),ntypes,blat(16),
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* nrho,drho,nr,dr,rc,outfile,outelem
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ntypes=0
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10 continue
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atomtype='none'
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read(5,funccard)
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if (atomtype .eq. 'none') goto 1200
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open(unit=10,file='EAM_code',form='FORMATTED',status='OLD')
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11 read(10,9501,end=1210)atommatch
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9501 format(a80)
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if (atomtype .eq. atommatch) then
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ntypes=ntypes+1
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length=len_trim(outfile)
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if (length .eq. len(outfile)) then
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outfile = atomtype
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else
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outfile = outfile(1:length)//atomtype
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endif
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length=len_trim(outelem)
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if (length .eq. len(outelem)) then
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outelem = atomtype
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else
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outelem = outelem(1:length)//' '//atomtype
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endif
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read(10,*) re(ntypes)
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read(10,*) fe(ntypes)
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read(10,*) rhoe(ntypes)
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read(10,*) rhos(ntypes)
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read(10,*) alpha(ntypes)
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read(10,*) beta(ntypes)
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read(10,*) A(ntypes)
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read(10,*) B(ntypes)
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read(10,*) cai(ntypes)
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read(10,*) ramda(ntypes)
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read(10,*) Fi0(ntypes)
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read(10,*) Fi1(ntypes)
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read(10,*) Fi2(ntypes)
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read(10,*) Fi3(ntypes)
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read(10,*) Fm0(ntypes)
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read(10,*) Fm1(ntypes)
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read(10,*) Fm2(ntypes)
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read(10,*) Fm3(ntypes)
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read(10,*) fnn(ntypes)
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read(10,*) Fn(ntypes)
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read(10,*) ielement(ntypes)
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read(10,*) amass(ntypes)
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read(10,*) Fm4(ntypes)
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read(10,*) beta1(ntypes)
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read(10,*) ramda1(ntypes)
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read(10,*) rhol(ntypes)
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read(10,*) rhoh(ntypes)
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blat(ntypes)=sqrt(2.0)*re(ntypes)
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rhoin(ntypes)=rhol(ntypes)*rhoe(ntypes)
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rhoout(ntypes)=rhoh(ntypes)*rhoe(ntypes)
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else
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do 1 i=1,27
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1 read(10,*)vtmp
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goto 11
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endif
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close(10)
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goto 10
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1210 write(6,*)'error: atom type ',atomtype,' not found'
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stop
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1200 continue
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nr=2000
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nrho=2000
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alatmax=blat(1)
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rhoemax=rhoe(1)
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do 2 i=2,ntypes
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if (alatmax .lt. blat(i)) alatmax=blat(i)
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if (rhoemax .lt. rhoe(i)) rhoemax=rhoe(i)
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2 continue
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rc=sqrt(10.0)/2.0*alatmax
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rst=0.5
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dr=rc/(nr-1.0)
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fmax=-1.0
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do 3 i1=1,ntypes
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do 3 i2=1,i1
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if ( i1 .eq. i2) then
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do 4 i=1,nr
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r=(i-1.0)*dr
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if (r .lt. rst) r=rst
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call prof(i1,r,fvalue)
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if (fmax .lt. fvalue) fmax=fvalue
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rhor(i,i1)=fvalue
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call pair(i1,i2,r,psi)
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z2r(i,i1,i2)=r*psi
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4 continue
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else
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do 5 i=1,nr
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r=(i-1.0)*dr
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if (r .lt. rst) r=rst
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call pair(i1,i2,r,psi)
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z2r(i,i1,i2)=r*psi
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z2r(i,i2,i1)=z2r(i,i1,i2)
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5 continue
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endif
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3 continue
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rhom=fmax
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if (rhom .lt. 2.0*rhoemax) rhom=2.0*rhoemax
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if (rhom .lt. 100.0) rhom=100.0
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drho=rhom/(nrho-1.0)
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do 6 it=1,ntypes
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do 7 i=1,nrho
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rhoF=(i-1.0)*drho
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call embed(it,rhoF,emb)
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Fr(i,it)=emb
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7 continue
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6 continue
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return
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end
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ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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c This subroutine calculates the electron density. c
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ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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subroutine prof(it,r,f)
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common /pass1/ re(16),fe(16),rhoe(16),alpha(16),
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* beta(16),beta1(16),A(16),B(16),cai(16),ramda(16),
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* ramda1(16),Fi0(16),Fi1(16),Fi2(16),Fi3(16),
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* Fm0(16),Fm1(16),Fm2(16),Fm3(16),Fm4(16),
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* fnn(16),Fn(16),rhoin(16),rhoout(16),rhol(16),
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* rhoh(16),rhos(16)
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f=fe(it)*exp(-beta1(it)*(r/re(it)-1.0))
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f=f/(1.0+(r/re(it)-ramda1(it))**20)
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return
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end
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ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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c This subroutine calculates the pair potential. c
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ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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subroutine pair(it1,it2,r,psi)
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common /pass1/ re(16),fe(16),rhoe(16),alpha(16),
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* beta(16),beta1(16),A(16),B(16),cai(16),ramda(16),
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* ramda1(16),Fi0(16),Fi1(16),Fi2(16),Fi3(16),
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* Fm0(16),Fm1(16),Fm2(16),Fm3(16),Fm4(16),
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* fnn(16),Fn(16),rhoin(16),rhoout(16),rhol(16),
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* rhoh(16),rhos(16)
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if (it1 .eq. it2) then
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psi1=A(it1)*exp(-alpha(it1)*(r/re(it1)-1.0))
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psi1=psi1/(1.0+(r/re(it1)-cai(it1))**20)
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psi2=B(it1)*exp(-beta(it1)*(r/re(it1)-1.0))
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psi2=psi2/(1.0+(r/re(it1)-ramda(it1))**20)
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psi=psi1-psi2
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else
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psi1=A(it1)*exp(-alpha(it1)*(r/re(it1)-1.0))
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psi1=psi1/(1.0+(r/re(it1)-cai(it1))**20)
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psi2=B(it1)*exp(-beta(it1)*(r/re(it1)-1.0))
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psi2=psi2/(1.0+(r/re(it1)-ramda(it1))**20)
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psia=psi1-psi2
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psi1=A(it2)*exp(-alpha(it2)*(r/re(it2)-1.0))
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psi1=psi1/(1.0+(r/re(it2)-cai(it2))**20)
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psi2=B(it2)*exp(-beta(it2)*(r/re(it2)-1.0))
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psi2=psi2/(1.0+(r/re(it2)-ramda(it2))**20)
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psib=psi1-psi2
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call prof(it1,r,f1)
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call prof(it2,r,f2)
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psi=0.5*(f2/f1*psia+f1/f2*psib)
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endif
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return
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end
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ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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c This subroutine calculates the embedding energy. c
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ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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subroutine embed(it,rho,emb)
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common /pass1/ re(16),fe(16),rhoe(16),alpha(16),
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* beta(16),beta1(16),A(16),B(16),cai(16),ramda(16),
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* ramda1(16),Fi0(16),Fi1(16),Fi2(16),Fi3(16),
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* Fm0(16),Fm1(16),Fm2(16),Fm3(16),Fm4(16),
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* fnn(16),Fn(16),rhoin(16),rhoout(16),rhol(16),
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* rhoh(16),rhos(16)
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if (rho .lt. rhoe(it)) then
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Fm33=Fm3(it)
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else
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Fm33=Fm4(it)
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endif
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if (rho .lt. rhoin(it)) then
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emb=Fi0(it)+
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* Fi1(it)*(rho/rhoin(it)-1.0)+
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* Fi2(it)*(rho/rhoin(it)-1.0)**2+
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* Fi3(it)*(rho/rhoin(it)-1.0)**3
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else if (rho .lt. rhoout(it)) then
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emb=Fm0(it)+
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* Fm1(it)*(rho/rhoe(it)-1.0)+
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* Fm2(it)*(rho/rhoe(it)-1.0)**2+
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* Fm33*(rho/rhoe(it)-1.0)**3
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else
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emb=Fn(it)*(1.0-fnn(it)*log(rho/rhos(it)))*
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* (rho/rhos(it))**fnn(it)
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endif
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return
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end
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ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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c write out set file. c
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ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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subroutine writeset
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character*80 outfile,outelem
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common /pass1/ re(16),fe(16),rhoe(16),alpha(16),
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* beta(16),beta1(16),A(16),B(16),cai(16),ramda(16),
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* ramda1(16),Fi0(16),Fi1(16),Fi2(16),Fi3(16),
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* Fm0(16),Fm1(16),Fm2(16),Fm3(16),Fm4(16),
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* fnn(16),Fn(16),rhoin(16),rhoout(16),rhol(16),
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* rhoh(16),rhos(16)
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common /pass2/ ielement(16),amass(16),Fr(5000,16),
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* rhor(5000,16),z2r(5000,16,16),ntypes,blat(16),
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* nrho,drho,nr,dr,rc,outfile,outelem
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character*80 struc
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struc='fcc'
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outfile = outfile(1:index(outfile,' ')-1)//'.set'
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open(unit=1,file=outfile)
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write(1,*)
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write(1,*)
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write(1,*)
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write(1,8)ntypes,outelem
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8 format(i5,' ',a24)
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write(1,9)nrho,drho,nr,dr,rc
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9 format(i5,e24.16,i5,2e24.16)
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do 10 i=1,ntypes
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write(1,11)ielement(i),amass(i),blat(i),struc
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write(1,12)(Fr(j,i),j=1,nrho)
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write(1,12)(rhor(j,i),j=1,nr)
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10 continue
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11 format(i5,2g15.5,a8)
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12 format(5e24.16)
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do 13 i1=1,ntypes
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do 13 i2=1,i1
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write(1,12)(z2r(i,i1,i2),i=1,nr)
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13 continue
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close(1)
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return
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end
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