Line data    Source code

       1             : module m_ex_to_vx
       2             :    USE m_judft
       3             :    USE m_types
       4             :    USE m_symmetrizeh
       5             : 
       6             : contains
       7          24 :    subroutine ex_to_vx(fi, nk, jsp, nsymop, psym, hybdat, lapw, z, ex, v_x)
       8             :       use m_juDFT
       9             :       use m_eig66_io
      10             :       implicit none
      11             : 
      12             :       type(t_fleurinput), intent(in)    :: fi
      13             : 
      14             :       TYPE(t_hybdat), INTENT(inout) :: hybdat
      15             :       type(t_lapw), intent(in)      :: lapw
      16             :       integer, intent(in)           :: nk, jsp, nsymop, psym(fi%sym%nsym)
      17             :       TYPE(t_mat), intent(in)       :: z
      18             :       type(t_mat), intent(inout)    :: ex
      19             :       type(t_mat), intent(inout)    :: v_x
      20             : 
      21             :       integer     :: nbasfcn, ierr, tempI, tempJ
      22          24 :       type(t_mat) :: trafo, tmp, olap
      23             : 
      24          24 :       CALL timestart("T^-1*mat_ex*T^-1*")
      25             :       nbasfcn = lapw%hyb_num_bas_fun(fi)
      26             : 
      27             :       !calculate trafo from wavefunctions to APW basis
      28          24 :       IF (fi%input%neig < hybdat%nbands(nk,jsp)) call judft_error(' mhsfock: neigd  < nbands(nk) ;trafo from wavefunctions to APW requires at least nbands(nk)')
      29             :       
      30          24 :       call ex%u2l()
      31             : 
      32          24 :       call olap%init(z%l_real, z%matsize1, z%matsize1)
      33          24 :       CALL read_eig(hybdat%eig_id,nk,jsp, smat=olap)
      34             : #ifdef CPP_MPI
      35          24 :       call MPI_Barrier(MPI_COMM_WORLD, ierr)
      36          24 :       hybdat%max_q = hybdat%max_q - 1
      37             : #endif
      38          24 :       call olap%u2l()
      39          24 :       call olap%conjugate()
      40             : 
      41          24 :       call trafo%init(z%l_real, olap%matsize1, z%matsize2)
      42          24 :       call tmp%init(z%l_real, ex%matsize1, trafo%matsize1)
      43          24 :       call v_x%init(z%l_real, trafo%matsize1, tmp%matsize2)
      44             : 
      45             :       !$acc data copyin(olap, olap%data_r, olap%data_c, z, z%data_r, z%data_c, ex, ex%data_r, ex%data_c, trafo, tmp, v_x) &
      46             :       !$acc      create(trafo%data_r, trafo%data_c, tmp%data_r, tmp%data_c)&
      47             :       !$acc      copyout(v_x%data_r, v_x%data_c)
      48          24 :          call olap%multiply(z, res=trafo)
      49          24 :          CALL ex%multiply(trafo, res=tmp, transB="C")
      50          24 :          CALL trafo%multiply(tmp, res=v_x)
      51             :       !$acc end data
      52             : 
      53          24 :       CALL timestop("T^-1*mat_ex*T^-1*")
      54             : 
      55          24 :       call timestart("symmetrizeh")
      56          24 :       CALL symmetrizeh(fi%atoms, fi%kpts%bkf(:, nk), jsp, lapw, fi%sym, fi%cell, nsymop, psym, v_x)
      57          24 :       call timestop("symmetrizeh")
      58          24 :    end subroutine ex_to_vx
      59             : end module