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_postproc_setup
       8             :         use m_juDFT
       9             : #ifdef CPP_WANN
      10             :       CONTAINS
      11           0 :       SUBROUTINE wann_postproc_setup(
      12           0 :      >           natd,nkpts,kpoints,amat,bmat,
      13           0 :      >           num,num_bands,ntype,neq,
      14           0 :      >           zatom,taual,namat,seed,bkpts_filename)
      15             : c******************************************************
      16             : c     Call the Wannier90 setup routine.
      17             : c     Purpose: get the file of nearest-neighbor kpoints
      18             : c     Frank Freimuth
      19             : c******************************************************
      20             :       IMPLICIT NONE
      21             : 
      22             :       integer, intent(in)         :: natd
      23             :       integer, intent(in)         :: nkpts
      24             :       real,    intent(in)         :: kpoints(3,nkpts)
      25             :       real,    intent(in)         :: amat(3,3)
      26             :       real,    intent(in)         :: bmat(3,3)
      27             :       integer, intent(in)         :: num(3)
      28             :       integer, intent(in)         :: num_bands
      29             :       integer, intent(in)         :: ntype
      30             :       integer, intent(in)         :: neq(ntype)
      31             :       real,    intent(in)         :: zatom(ntype)
      32             :       real,    intent(in)         :: taual(:,:)
      33             :       character(len=2),intent(in) :: namat(0:103)
      34             :       character(len=*),intent(in) :: seed    ! QPOINTS
      35             :       character(len=*),intent(in) :: bkpts_filename ! QPOINTS
      36             : 
      37             :       integer             :: i,j,at
      38             :       character(len=50)   :: seedname
      39             :       integer             :: num_atoms
      40           0 :       character(len=2)    :: atom_symbols(natd)
      41             :       logical             :: gamma_only
      42             :       logical             :: spinors
      43             :       integer,parameter   :: num_nnmax=12
      44             :       integer             :: nntot
      45           0 :       integer             :: nnlist(nkpts,num_nnmax)
      46           0 :       integer             :: nncell(3,nkpts,num_nnmax)
      47             :       integer             :: num_bands2
      48             :       integer             :: num_wann2
      49           0 :       real                :: proj_site(3,num_bands)
      50           0 :       integer             :: proj_l(num_bands)
      51           0 :       integer             :: proj_m(num_bands)
      52           0 :       integer             :: proj_radial(num_bands)
      53           0 :       real                :: proj_z(3,num_bands)
      54           0 :       real                :: proj_x(3,num_bands)
      55           0 :       real                :: proj_zona(num_bands)
      56           0 :       integer             :: exclude_bands(num_bands)
      57             :       integer             :: nn,ikpt
      58           0 :       real                :: pos(3,natd)
      59             : 
      60             :       ! Taken from wannier90-1.2/src/wannier_lib.F90
      61             :       interface
      62             :         subroutine wannier_setup(seed__name, mp_grid_loc, num_kpts_loc,
      63             :      +    real_lattice_loc, recip_lattice_loc, kpt_latt_loc,
      64             :      +    num_bands_tot, num_atoms_loc, atom_symbols_loc,
      65             :      +    atoms_cart_loc, gamma_only_loc, spinors_loc, nntot_loc,
      66             :      +    nnlist_loc, nncell_loc, num_bands_loc, num_wann_loc,
      67             :      +    proj_site_loc, proj_l_loc, proj_m_loc, proj_radial_loc,
      68             :      +    proj_z_loc, proj_x_loc, proj_zona_loc, exclude_bands_loc
      69             :      +    ,proj_s_loc,proj_s_qaxis_loc)
      70             : 
      71             :          implicit none
      72             :          integer, parameter :: dp = selected_real_kind(15,300)
      73             :          integer, parameter :: num_nnmax=12
      74             :          character(len=*), intent(in) :: seed__name
      75             :          integer, dimension(3), intent(in) :: mp_grid_loc
      76             :          integer, intent(in) :: num_kpts_loc
      77             :          real(kind=dp), dimension(3,3), intent(in) :: real_lattice_loc
      78             :          real(kind=dp), dimension(3,3), intent(in) :: recip_lattice_loc
      79             :          real(kind=dp), dimension(3,num_kpts_loc), intent(in) ::
      80             :      +      kpt_latt_loc
      81             :          integer, intent(in) :: num_bands_tot
      82             :          integer, intent(in) :: num_atoms_loc
      83             :          character(len=*), dimension(num_atoms_loc), intent(in) ::
      84             :      +      atom_symbols_loc
      85             :          real(kind=dp), dimension(3,num_atoms_loc), intent(in) ::
      86             :      +      atoms_cart_loc
      87             :          logical, intent(in) :: gamma_only_loc
      88             :          logical, intent(in) :: spinors_loc
      89             : 
      90             :          integer, intent(out) :: nntot_loc
      91             :          integer, dimension(num_kpts_loc,num_nnmax), intent(out) ::
      92             :      +      nnlist_loc
      93             :          integer,dimension(3,num_kpts_loc,num_nnmax), intent(out) ::
      94             :      +      nncell_loc
      95             :          integer, intent(out) :: num_bands_loc
      96             :          integer, intent(out) :: num_wann_loc
      97             :          real(kind=dp), dimension(3,num_bands_tot), intent(out) ::
      98             :      +      proj_site_loc
      99             :          integer, dimension(num_bands_tot), intent(out) :: proj_l_loc
     100             :          integer, dimension(num_bands_tot), intent(out) :: proj_m_loc
     101             :          integer, dimension(num_bands_tot), intent(out) ::
     102             :      +      proj_radial_loc
     103             :          real(kind=dp), dimension(3,num_bands_tot), intent(out) ::
     104             :      +      proj_z_loc
     105             :          real(kind=dp), dimension(3,num_bands_tot), intent(out) ::
     106             :      +      proj_x_loc
     107             :          real(kind=dp), dimension(num_bands_tot), intent(out) ::
     108             :      +      proj_zona_loc
     109             :          integer, dimension(num_bands_tot), intent(out) ::
     110             :      +      exclude_bands_loc
     111             :          integer, dimension(num_bands_tot), optional, intent(out) :: 
     112             :      +       proj_s_loc
     113             :          real(kind=dp),dimension(3,num_bands_tot),optional,intent(out)::
     114             :      +       proj_s_qaxis_loc
     115             :          end subroutine wannier_setup
     116             :       end interface
     117             : 
     118           0 :       call timestart("wann_postproc_setup")
     119           0 :       do j=1,natd
     120           0 :          pos(:,j)=matmul(amat(:,:),taual(:,j))
     121             :       enddo
     122             : 
     123             :       !seedname='WF1'
     124           0 :       seedname=seed
     125           0 :       gamma_only=.false.
     126           0 :       spinors=.false.
     127             : 
     128           0 :       num_atoms=0
     129           0 :       do i=1,ntype
     130           0 :          at=nint(zatom(i))
     131           0 :          do j=1,neq(i)
     132           0 :             num_atoms=num_atoms+1
     133           0 :             atom_symbols(num_atoms)=namat(at)
     134             :          enddo !j
     135             :       enddo !i
     136             : 
     137             : c**********************************************************
     138             : c     Call Wannier90 routine for preparation.
     139             : c**********************************************************
     140             :       call wannier_setup(
     141             :      >     seed,num,
     142             :      >     nkpts,
     143             :      >     transpose(amat),bmat,
     144             :      >     kpoints,num_bands, 
     145             :      >     num_atoms,atom_symbols,pos, 
     146             :      >     gamma_only,spinors, 
     147             :      >     nntot,nnlist,nncell,num_bands2,
     148             :      >     num_wann2,
     149             :      >     proj_site,proj_l,proj_m,
     150             :      >     proj_radial,proj_z, 
     151           0 :      >     proj_x,proj_zona,exclude_bands)
     152             : 
     153             : c******************************************************
     154             : c           write bkpts
     155             : c******************************************************
     156           0 :       open(202,file=bkpts_filename,form='formatted')
     157           0 :       write (202,'(i4)') nntot
     158           0 :       do ikpt=1,nkpts
     159           0 :         do nn=1,nntot
     160             :           write (202,'(2i6,3x,3i4)') 
     161             : c     &     ikpt,bpt(nn,ikpt),(gb(i,nn,ikpt),i=1,3)
     162           0 :      &     ikpt,nnlist(ikpt,nn),(nncell(i,ikpt,nn),i=1,3)
     163             :         enddo
     164             :       enddo
     165           0 :       close(202)
     166             : 
     167           0 :       call timestop("wann_postproc_setup")
     168           0 :       END SUBROUTINE wann_postproc_setup
     169             : #endif
     170             :       END MODULE m_wann_postproc_setup