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_dipole_takehome
       8             :       use m_judft
       9             :       contains
      10           0 :       subroutine wann_dipole_takehome(
      11             :      >               jspins,l_absolute,
      12             :      >               amat,bmat,omtil,
      13             :      <               electronic_moment)
      14             : c***********************************************************
      15             : c-----Check if the polarization may be reduced by adding 
      16             : c-----contributions due to electrons shifted by primitive
      17             : c-----lattice translations. This is the solution to the 
      18             : c-----problem of Wannier functions being pulled away from 
      19             : c-----their host atom to a mirror host atom during the
      20             : c-----Wannierization process.
      21             : c                            Frank Freimuth
      22             : c***********************************************************
      23             :       use m_constants, only: pimach
      24             :       implicit none
      25             : 
      26             :       integer, intent(in) :: jspins
      27             :       logical, intent(in) :: l_absolute
      28             :       real, intent(in)    :: amat(3,3),bmat(3,3),omtil
      29             :       real, intent(inout) :: electronic_moment(3,2)
      30             : 
      31             :       real,parameter      :: elemchargmu=1.60217646e-13
      32             :       real,parameter      :: bohrtocm=0.529177e-8
      33             :       real                :: electronic_polarization(3,2)
      34             :       integer             :: jspin,k
      35             :       real                :: int_electronic_moment(3,2)
      36             :       real                :: tpi
      37             : 
      38           0 :       call timestart("wann_dipole_takehome")
      39           0 :       tpi=2.0*pimach()
      40             : 
      41           0 :       write(666,*)"*********************************"
      42           0 :       write(666,*)" Try to minimize electronic term "
      43           0 :       write(666,*)"*********************************"
      44           0 :       write(*,*)  "*********************************"
      45           0 :       write(*,*)  " Try to minimize electronic term "
      46           0 :       write(*,*)  "*********************************"
      47             : 
      48           0 :       do jspin=1,jspins
      49             :         int_electronic_moment(:,jspin)=
      50           0 :      =      matmul( bmat,electronic_moment(:,jspin) )/tpi
      51           0 :         do k=1,3
      52             :            int_electronic_moment(k,jspin)=
      53             :      =       int_electronic_moment(k,jspin) -
      54           0 :      -       nint( int_electronic_moment(k,jspin) )  
      55             :         enddo
      56             :         electronic_moment(:,jspin) =
      57           0 :      =         matmul(amat,int_electronic_moment(:,jspin))
      58           0 :         write(*,  fmt=555)jspin,electronic_moment(:,jspin)
      59           0 :         write(666,fmt=555)jspin,electronic_moment(:,jspin)
      60           0 :         if(.not.l_absolute)then
      61             :            electronic_polarization=
      62           0 :      &            electronic_moment/omtil*elemchargmu/((bohrtocm)**2)
      63           0 :            write(*,  fmt=777)jspin,electronic_polarization(:,jspin)
      64           0 :            write(666,fmt=777)jspin,electronic_polarization(:,jspin)
      65             :         endif
      66             :       enddo  
      67             : 
      68             :  555  format("spin ",i1.1," electronic moment = (",3f12.6,") a.u.")
      69             :  777  format("spin ",i1.1,
      70             :      &          " electronic polarization = (",3f12.6,") uC/cm**2")
      71             : 
      72           0 :       call timestop("wann_dipole_takehome")
      73           0 :       end subroutine wann_dipole_takehome
      74             :       end module m_wann_dipole_takehome
      75             :