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