ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

modernize fortran code in eam_database to replace features no longer allowed in fortran 2018

Browse Source
This commit is contained in:
Axel Kohlmeyer
2019-10-21 03:12:17 -04:00
parent 08b55c4ca5
commit b4b071ee60
1 changed files with 31 additions and 28 deletions
Download Patch File Download Diff File Expand all files Collapse all files

59
tools/eam_database/create.f
View File

@ -73,8 +73,9 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
rhoin(ntypes)=rhol(ntypes)*rhoe(ntypes)
rhoout(ntypes)=rhoh(ntypes)*rhoe(ntypes)
else
do 1 i=1,27
1 read(10,*)vtmp
do i=1,27
read(10,*)vtmp
end do
goto 11
endif
close(10)
@ -94,28 +95,29 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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
do i1=1,ntypes
do i2=1,i1
if ( i1 .eq. i2) then
do 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
end do
else
do 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)
end do
endif
end do
end do
rhom=fmax
if (rhom .lt. 2.0*rhoemax) rhom=2.0*rhoemax
if (rhom .lt. 100.0) rhom=100.0
@ -239,10 +241,11 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
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
do i1=1,ntypes
do i2=1,i1
write(1,12)(z2r(i,i1,i2),i=1,nr)
end do
end do
close(1)
return
end