[文件读写] 有规律的文件名，不用许多通道号而将信息读取出

program xyzgjf !xyz转成gjf
    implicit none
    integer::i,j,k,l,base,ierr
    character(len=20)::name,name1,a(1),b,c,d
    real(kind=kind(0.0d0))::x,y,z
    b='%chk=name.chk'    
    c='#p B3LYP/6-31G opt '
    d='Title Card Required' !b,c,d 是写在gjf的前几行的
    k=0
    l=1
    base=12
    write(*,*)'Input the name of file:'
    read(*,*) name
    
    name1=trim(name)
    if (i>=1) then
        Open(base+i,file='name1.xyz_i')
        Open(11,file='name1.gjf')
    Do j=1,1
        read(base+i,*) 
    End Do
    else 
        Open(12,file='name1.xyz') 
        Open(11,file='name1.gjf')
    Do j=1,1
        read(12,*) 
    End Do
    End If

    write(11,"(a20,/,a20,/,/,a20,/,/,I1,1x,I1 )") b,c,d,k,l
    
    Do
        If (i>=1) then
            Read(base+i,'(8x,a1,2x,f12.6,f12.6,f12.6)',Iostat=ierr) a(1),x,y,z
            If(ierr==0) then
                write(11,'(1x,a,14x,f12.6,2x,f12.6,2x,f12.6)') trim(a(1)),x,y,z
            End If
        else
            Read(12,'(8x,a1,2x,f12.6,f12.6,f12.6)',Iostat=ierr) a(1),x,y,z 
            If(ierr==0) then
                write(11,'(1x,a,14x,f12.6,2x,f12.6,2x,f12.6)') trim(a(1)),x,y,z
            End If
        End If
        If (ierr/=0) exit
    End Do
    Close(11)
    Close(12)
    Close(base+i)
End  
        

program xyzgjf !xyz转成gjf
    implicit none
    integer::i,j,k,l,base,ierr
    character(len=20)::a(1),b,c,d
    character(len=100)::name,name1,name2
    real(kind=kind(0.0d0))::x,y,z
    b='%chk=name.chk'    
    c='#p B3LYP/6-31G opt '
    d='Title Card Required' !b,c,d 是写在gjf的前几行的
    k=0
    l=1
    base=12
    write(*,*)'Input the name of file:'
    read(*,*) name
    i=3
    if (i>=1) then
        write(name2,*)i
        name1=trim(adjustl(name))//'.xyz_'//trim(adjustl(name2))
        Open(base+i,file=trim(adjustl(name1)))
        name1=trim(adjustl(name))//'.gjf'
        Open(11,file=trim(adjustl(name1)))
    Do j=1,1
        read(base+i,*) 
    End Do
    else 
        name1=trim(adjustl(name))//'.xyz'
        Open(12,file=trim(adjustl(name1))) 
        name1=trim(adjustl(name))//'.gjf'
        Open(11,file=trim(adjustl(name1)))
    Do j=1,1
        read(12,*) 
    End Do
    End If

    write(11,"(a20,/,a20,/,/,a20,/,/,I1,1x,I1 )") b,c,d,k,l
    
    Do
        If (i>=1) then
            Read(base+i,'(8x,a1,2x,f12.6,f12.6,f12.6)',Iostat=ierr) a(1),x,y,z
            If(ierr==0) then
                write(11,'(1x,a,14x,f12.6,2x,f12.6,2x,f12.6)') trim(a(1)),x,y,z
            End If
        else
            Read(12,'(8x,a1,2x,f12.6,f12.6,f12.6)',Iostat=ierr) a(1),x,y,z 
            If(ierr==0) then
                write(11,'(1x,a,14x,f12.6,2x,f12.6,2x,f12.6)') trim(a(1)),x,y,z
            End If
        End If
        If (ierr/=0) exit
    End Do
    Close(11)
    Close(12)
    Close(base+i)
End  
        

Program xyzgjf !xyz converts to gjf
    Implicit none
    Integer::i,j,ierr,k,l,m
    Character(len=20)::a(1),name,name2,b,c,d
    Real(8)::x,y,z  
    b='%chk=name.chk'
    c='#p B3LYP/6-31G opt '
    d='Title Card Required'
    k=0
    l=1
    write(*,*) 'Input the name of coordination(e.g.1crn or 1crn.xyz_n):'
    Read(*,*) name

    name2=trim(name(:index(name,'.')))//'gjf'
    Open(12,file=name)
    Open(13,file=name2)
    
    Do i=1,1
        read(12,*) 
    End Do
    
    write(13,"(a20,/,a20,/,/,a20,/,/,I1,1x,I1 )") b,c,d,k,l

    Do 

      Read(12,'(8x,a1,2x,f12.6,f12.6,f12.6)',Iostat=ierr) a(1),x,y,z
      If(ierr==0) then
        
      write(13,'(1x,a,14x,f12.6,2x,f12.6,2x,f12.6)') trim(a(1)),x,y,z
      End If
      if (ierr/=0) exit
    End Do
    Close(12)
    Close(13)
End