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             : MODULE m_hsmt_mtNocoPot_offdiag
       7             :   USE m_juDFT
       8             :   IMPLICIT NONE
       9             : CONTAINS
      10         222 :   SUBROUTINE hsmt_mtNocoPot_offdiag(n,input,fmpi,sym,atoms,noco,nococonv,cell,lapw,ud,td,fjgj,igSpinPr,igSpin,hmat_tmp,hmat)
      11             :     !!Calculate the contribution from the local-spin-offdiagonal potential
      12             :     !!The following idea is used:
      13             :     !!Calculate the matrix by using non-spherical algorithm. This is done only once, since
      14             :     !!this sets up both the local spin-up-down and the spin-down-up part (it calculates the
      15             :     !!full matrix). So both can be updated from this matrix. But since the off-diagonal
      16             :     !!local potential is real we have to call the routine twice and use the chi_one factor
      17             :     !!to get the imaginary contribution
      18             :     USE m_types
      19             :     USE m_hsmt_nonsph
      20             :     USE m_hsmt_distspins
      21             :     USE m_hsmt_spinor
      22             :     USE m_hsmt_lo
      23             :     USE m_hsmt_fjgj
      24             :     IMPLICIT NONE
      25             :     TYPE(t_input),INTENT(IN)      :: input
      26             :     TYPE(t_mpi),INTENT(IN)        :: fmpi
      27             :     TYPE(t_sym),INTENT(IN)        :: sym
      28             :     TYPE(t_noco),INTENT(IN)       :: noco
      29             :     TYPE(t_nococonv),INTENT(IN)   :: nococonv
      30             :     TYPE(t_cell),INTENT(IN)       :: cell
      31             :     TYPE(t_atoms),INTENT(IN)      :: atoms
      32             :     TYPE(t_lapw),INTENT(IN)       :: lapw
      33             :     TYPE(t_usdus),INTENT(IN)      :: ud
      34             :     TYPE(t_tlmplm),INTENT(IN)     :: td
      35             :     TYPE(t_fjgj),INTENT(IN)       :: fjgj
      36             :     INTEGER,INTENT(IN)            :: igSpinPr,igSpin
      37             : 
      38             :     !     .. Scalar Arguments ..
      39             :     INTEGER, INTENT (IN)          :: n
      40             :     COMPLEX                       :: chi_one,chi(2,2)
      41             :     CLASS(t_mat),INTENT(INOUT)    :: hmat(:,:),hmat_tmp
      42             : 
      43         222 :     chi_one=1.0
      44             :     !The spin2,1 matrix is calculated(real part of potential)
      45         222 :     CALL hsmt_nonsph(n,fmpi,sym,atoms,2,1,igSpinPr,igSpin,chi_one,noco,nococonv,cell,lapw,td,fjgj,hmat_tmp,.TRUE.)
      46         222 :     CALL hsmt_lo(input,atoms,sym,cell,fmpi,noco,nococonv,lapw,ud,td,fjgj,n,chi_one,2,1,igSpinPr,igSpin,hmat_tmp,.TRUE.,.FALSE.,.FALSE.)
      47             :     !call hmat_tmp%u2l()
      48         222 :     CALL hsmt_spinor(4,n,nococonv,chi) !spinor for off-diagonal part
      49         222 :     CALL hsmt_distspins(chi,hmat_tmp,hmat)
      50             : 
      51             : 
      52             :     !The spin1,2 matrix is calculated(imag part of potential)
      53             :     !chi_one=CMPLX(0.,1.)
      54         222 :     CALL hsmt_nonsph(n,fmpi,sym,atoms,1,2,igSpinPr,igSpin,chi_one,noco,nococonv,cell,lapw,td,fjgj,hmat_tmp,.TRUE.)
      55         222 :     CALL hsmt_lo(input,atoms,sym,cell,fmpi,noco,nococonv,lapw,ud,td,fjgj,n,chi_one,1,2,igSpinPr,igSpin,hmat_tmp,.TRUE.,.FALSE.,.FALSE.)
      56             :     !call hmat_tmp%u2l()
      57             : 
      58         222 :     CALL hsmt_spinor(3,n,nococonv,chi)
      59         222 :     CALL hsmt_distspins(chi,hmat_tmp,hmat)
      60             :    
      61         222 :   END SUBROUTINE hsmt_mtNocoPot_offdiag
      62             : END MODULE m_hsmt_mtNocoPot_offdiag