Originally posted by snoopyzhao at 2011-05-04 22:38:39:
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Originally posted by snoopyzhao at 2011-05-04 22:38:39:
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Originally posted by Gina88 at 2011-05-04 23:23:38:
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Originally posted by Gina88 at 2011-05-04 23:19:07:
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Originally posted by Gina88 at 2011-05-04 23:19:07:
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--- zv.f90        2011-05-05 09:14:49.062500000 +0800
+++ zv_new.f90        2011-05-05 09:15:01.078125000 +0800
@@ -10,10 +10,13 @@
character(len=2) position   !to read %
character(len=2) element1,element2  
character(len=20) :: fm
+character(len=20) :: filename
!End announcement************************************

!Begin reading data from "cell"****************************
-open(unit=18,file="cell",status="old")
+!call getarg(1,filename)!! complier extension
+call GET_COMMAND_ARGUMENT(1,filename)!! Fortran 2003 standard
+open(unit=18,file=filename,status="old")
read(18,*)nonsense
do i=1,3  
   read(18,*)cellcon(i,1),cellcon(i,2),cellcon(i,3)
@@ -36,7 +39,7 @@
allocate(type(n))
allocate(atomcoor(m,3))

-open(unit=28,file="cell",status="old")
+open(unit=28,file=filename,status="old")
read(28,*)nonsense
read(28,*)nonsense
read(28,*)nonsense
@@ -69,6 +72,8 @@

!Begin writing to "POSCAR"******************************
open(unit=38,file="POSCAR",status="replace")
+
+write(38,*) filename(1:len(trim(filename))-5)
write(38,10)'System'
write(38,100)cellcon(1,1)
do i=1,3

program cell_POSCAR

!announcement begin***********************************
implicit none
real(8)::cellcon(3,3)       !lattice constance
real(8),allocatable::atomcoor(:,:)  !direct coordinate of atoms
integer,allocatable::type(:)
integer i,j,k,m,n           !m:atom number,n:type number
character(len=1) nonsense    !to contain something that will not be used
character(len=2) position   !to read %
character(len=2) element1,element2  
character(len=20) :: fm
character(len=20) :: filename
!End announcement************************************

!Begin reading data from "cell"****************************
!call getarg(1,filename)
call GET_COMMAND_ARGUMENT(1,filename)
open(unit=18,file=filename,status="old")
read(18,*)nonsense
do i=1,3  
  read(18,*)cellcon(i,1),cellcon(i,2),cellcon(i,3)
end do
read(18,*)position
read(18,*)nonsense
read(18,*)nonsense
n=0;m=0
read(18,*)element2
do while(position/=element2)
  n=n+1
  element1=element2
  do while(element1==element2)
    m=m+1
    read(18,*)element2
  end do
end do
close(18)

allocate(type(n))
allocate(atomcoor(m,3))

open(unit=28,file=filename,status="old")
read(28,*)nonsense
read(28,*)nonsense
read(28,*)nonsense
read(28,*)nonsense
read(28,*)nonsense
read(28,*)nonsense
read(28,*)nonsense
read(28,*)element2,atomcoor(1,1),atomcoor(1,2),atomcoor(1,3)
i=1;k=1
element1=element2
if (m==1) then
  type(1)=1
else
  do j=2,m
    read(28,*)element2,atomcoor(j,1),atomcoor(j,2),atomcoor(j,3)
    if(element1==element2) then
      k=k+1
      if(m==j) type(i)=k
    else
      type(i)=k
      i=i+1
      element1=element2
      k=1
      if(m==j) type(i)=k
    end if   
  end do
end if
close(28)
!End reading data from "cell"****************************

!Begin writing to "POSCAR"******************************
open(unit=38,file="POSCAR",status="replace")

write(38,*) filename(1:len(trim(filename))-5)
write(38,10)'System'
write(38,100)cellcon(1,1)
do i=1,3
  write(38,200)(cellcon(i,j)/cellcon(1,1),j=1,3)
end do
write(fm,'(a,i0,a)') '(1x,',n,'(i3,2x))'
write(38,fm)(type(i),i=1,n)
write(38,20)'Selective','dynamic'
write(38,30)'Direct'
do i=1,m
  write(38,300)(atomcoor(i,j),j=1,3)
end do
10 FORMAT(1X,A6)
20 FORMAT(1X,A9,1X,A7)
30 FORMAT(1X,A6)
!60 FORMAT(1X,n(I3,2X))
100 FORMAT(1X,F18.15)
200 FORMAT(1X,3(F18.16,3X))
300 FORMAT(1X,F18.16,2X,F18.16,2X,F18.16,2X,'T',2X,'T',2X,'T')
close(38)
!End writing to "POSCAR"********************************

end

Originally posted by snoopyzhao at 2011-05-05 09:19:38:
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[code]
program cell_POSCAR

!announcement begin***********************************
implicit none
real(8)::cellcon(3,3)       !lattice constance
real(8),allocat ...

Originally posted by Gina88 at 2011-05-05 10:30:36:
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for i in `ls *.cell`; do
    ./a.exe $i;
done

Originally posted by snoopyzhao at 2011-05-05 10:52:28:
ÎÒÔÚ diff ÖÐ˵ÁË£¬GET_COMMAND_ARGUMENT ÊÇ Fortran 2003 ±ê×¼Öеģ¬Èç¹ûÄãµÄ±àÒëÆ÷»¹²»Ö§³ÖµÄ»°£¬¾ÍÓà getarg£¬¾ÍÊÇÇ°ÃæµÄÄǾ䡣

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Originally posted by Gina88 at 2011-05-05 14:48:37:
cellcon(1,1)

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