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_write_matrix4
       8             :             use m_juDFT
       9             :       contains
      10           0 :       subroutine wann_write_matrix4(
      11             :      >               fmpi_comm,l_p0,filename,title,
      12             :      >               num_bands1,num_bands2,
      13             :      >               num_dims,fullnkpts,
      14             :      >               irank,isize,
      15           0 :      <               matrix4)
      16             : c*************************************************************
      17             : c     This subroutine is used to write several matrices to 
      18             : c     files. The corresponding 
      19             : c     filename has to be provided as input. 
      20             : c
      21             : c     MPI-Version: Collect the contributions to the matrix
      22             : c     from the various processors.
      23             : c
      24             : c     Frank Freimuth
      25             : c*************************************************************
      26             : 
      27             :       USE m_constants
      28             : #ifdef CPP_MPI
      29             :       USE mpi
      30             : #endif
      31             : 
      32             :       implicit none
      33             : 
      34             :       integer, intent(in)    :: fmpi_comm
      35             :       logical, intent(in)    :: l_p0
      36             :       character, intent(in)  :: filename*(*)
      37             :       character, intent(in)  :: title*(*)
      38             : 
      39             :       integer, intent(in)    :: num_bands1
      40             :       integer, intent(in)    :: num_bands2
      41             : 
      42             :       integer, intent(in)    :: num_dims
      43             :       integer, intent(in)    :: fullnkpts
      44             : 
      45             :       integer, intent(in)    :: irank,isize
      46             : 
      47             :       complex, intent(inout) :: matrix4(:,:,:,:)
      48             : 
      49             :       integer :: ikpt,i,j,ii,jj
      50             :       integer :: cpu_index,dir
      51             : #ifdef CPP_MPI
      52             :       integer :: ierr(3)
      53             :       integer :: stt(MPI_STATUS_SIZE)
      54             : 
      55             : #endif
      56             : 
      57             : #ifdef CPP_MPI
      58             : c**********************************************************
      59             : c     Collect contributions to the matrix4 matrix from the
      60             : c     various processors.
      61             : c**********************************************************
      62           0 :       call timestart("wann_write_matrix4")
      63           0 :         print*,"dim1=",size(matrix4,1)
      64           0 :         print*,"dim2=",size(matrix4,2)
      65           0 :         print*,"dim3=",size(matrix4,3)
      66           0 :         print*,"dim4=",size(matrix4,4)
      67           0 :       if(isize.ne.1)then
      68           0 :        do ikpt=1,fullnkpts
      69           0 :         if(l_p0)then
      70           0 :          do cpu_index=1,isize-1
      71           0 :           if(mod(ikpt-1,isize).eq.cpu_index)then
      72             :            call MPI_RECV(
      73             :      &             matrix4(1:num_dims,1:num_bands1,
      74             :      &             1:num_bands2,ikpt),
      75             :      &             num_bands1*num_bands2*num_dims,
      76             :      &             MPI_DOUBLE_COMPLEX,cpu_index,
      77           0 :      &             ikpt,fmpi_comm,stt,ierr(1))
      78             :           endif !processors
      79             :          enddo !cpu_index
      80             :         else
      81           0 :          if(mod(ikpt-1,isize).eq.irank)then
      82             :            call MPI_SEND(
      83             :      &             matrix4(1:num_dims,1:num_bands1,
      84             :      &             1:num_bands2,ikpt),
      85             :      &             num_bands1*num_bands2*num_dims,
      86             :      &             MPI_DOUBLE_COMPLEX,0,
      87           0 :      &             ikpt,fmpi_comm,ierr(1))
      88             :          endif !processors
      89             :         endif ! l_p0
      90           0 :         call MPI_BARRIER(fmpi_comm,ierr(1))
      91             :        enddo !ikpt 
      92             :       endif !isize
      93             : #endif
      94             : 
      95           0 :       write(oUnit,*)"wann_write_matrix4"
      96             : 
      97           0 :       if(l_p0)then
      98           0 :        open (305,file=filename)
      99           0 :        write (305,*)title
     100           0 :        write (305,'(3i5)') num_bands1,num_bands1,fullnkpts
     101           0 :        do ikpt=1,fullnkpts
     102           0 :         do i = 1,num_bands2
     103           0 :          do j = 1,num_bands1
     104           0 :           do dir=1,num_dims  
     105           0 :              write (305,'(4i5,3x,2f18.12)') dir,j,i,ikpt,
     106           0 :      &              real(matrix4(dir,j,i,ikpt)),
     107           0 :      &              aimag(matrix4(dir,j,i,ikpt))
     108             :           enddo !dir 
     109             :          enddo !j
     110             :         enddo !i
     111             :        enddo !ikpt
     112           0 :        close(305)
     113             :       endif
     114           0 :       call timestop("wann_write_matrix4")
     115           0 :       end subroutine wann_write_matrix4
     116             :       end module m_wann_write_matrix4