Line data    Source code

       1             : !--------------------------------------------------------------------------------
       2             : ! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
       3             : ! This file is part of FLEUR and available as free software under the conditions
       4             : ! of the MIT license as expressed in the LICENSE file in more detail.
       5             : !--------------------------------------------------------------------------------
       6             : 
       7             :       module m_wann_readcenters
       8             :       use m_juDFT
       9             :       contains
      10           0 :       subroutine wann_readcenters(
      11             :      >               nwfs,jspin,
      12           0 :      <               centers,spreads)
      13             : c******************************************************
      14             : c     Read the centers and spreads (optional) from the
      15             : c     file "WF"jspin".1"
      16             : c     Frank Freimuth
      17             : c******************************************************
      18             :       implicit none
      19             :       integer,intent(in)        :: nwfs,jspin
      20             :       real,intent(out)          :: centers(3,nwfs)
      21             :       real,intent(out),optional :: spreads(nwfs)
      22             : 
      23             :       logical                   :: l_readspread
      24             :       character(len=3)          :: spin12(2)
      25             :       data  spin12/'WF1','WF2'/
      26             :       integer                   :: line,ios,linefinal
      27             :       integer                   :: wanind,wanindtmp
      28             :       character(len=30)         :: task
      29             : 
      30           0 :       call timestart("wann_readcenters")
      31             : 
      32           0 :       line=0
      33           0 :       linefinal=0
      34           0 :       l_readspread=.false.
      35           0 :       if(present(spreads)) l_readspread=.true.
      36           0 :       open(100,file=spin12(jspin)//'.wout')
      37             :       do while(.true.) 
      38           0 :         read(100,'(a)',iostat=ios)task
      39           0 :         if(ios.ne.0)exit
      40           0 :         line=line+1
      41           0 :         if(index(task,"Final State").ne.0)linefinal=line
      42             :       enddo
      43           0 :       IF(linefinal==0) CALL juDFT_error("Final State not found",calledby
      44           0 :      +     ="wann_readcenters")
      45           0 :       rewind(100)
      46           0 :       line=0
      47             :       do while(.true.)
      48           0 :         read(100,'(a)',iostat=ios)task
      49           0 :         if(ios.ne.0)exit
      50           0 :         line=line+1
      51           0 :         if(line.eq.linefinal)exit
      52             :       enddo
      53             :       wanind=0
      54             :       do while(.true.)
      55           0 :          read(100,'(a)',iostat=ios)task
      56           0 :          if(ios.ne.0)exit
      57           0 :          if(index(task,"Sum of centres and spreads").ne.0)exit
      58           0 :          wanind=wanind+1
      59           0 :          backspace(100)
      60           0 :          IF(wanind>nwfs) CALL juDFT_error("wanind.gt.nwfs",calledby
      61           0 :      +        ="wann_readcenters")
      62           0 :          if(l_readspread)then
      63           0 :            read(100,fmt=1000)wanindtmp,centers(:,wanind),spreads(wanind)
      64             :          else
      65           0 :            read(100,fmt=2000)wanindtmp,centers(:,wanind)
      66             :          endif
      67           0 :          IF(wanindtmp/=wanind) CALL juDFT_error("wanindtmp",calledby
      68           0 :      +        ="wann_readcenters")
      69             :       enddo
      70           0 :       close(100)
      71             : c      do wanind=1,wanindtmp
      72             : c         print*,centres(:,wanind),spreads(wanind)
      73             : c      enddo   
      74             : 1000  format(22x,i5,3x,f10.6,1x,f10.6,1x,f10.6,2x,f15.8)
      75             : 2000  format(22x,i5,3x,f10.6,1x,f10.6,1x,f10.6) 
      76             : 
      77             : 
      78           0 :       call timestop("wann_readcenters")
      79           0 :       end subroutine wann_readcenters
      80             :       end module m_wann_readcenters