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_bfield
       7             :    USE m_juDFT
       8             : CONTAINS
       9         688 :   SUBROUTINE bfield(input,stars,noco,atoms,field,vTot)
      10             :     !This subroutine adds a Zeeman-field to the potential
      11             :     !field%b_field is the field applied everywhere
      12             :     !field%b_field_mt is the field specific to the MT-sphere of a single atom type
      13             :     USE m_types
      14             :     USE m_constants
      15             :     IMPLICIT NONE
      16             :     TYPE(t_input),INTENT(IN)::input
      17             :     TYPE(t_noco),INTENT(IN) ::noco
      18             :     TYPE(t_stars),INTENT(IN) :: stars
      19             :     TYPE(t_atoms),INTENT(IN)::atoms
      20             :     TYPE(t_field),INTENT(IN)::field
      21             :     TYPE(t_potden),INTENT(INOUT)::vtot
      22             : 
      23             :     INTEGER :: n
      24             : 
      25             :     
      26         688 :     IF (.NOT.field%l_b_field) RETURN !no B-field specified
      27             : 
      28           0 :     IF (input%jspins.NE.2) CALL judft_error("B-fields can only be used in spin-polarized calculations")
      29           0 :     IF (noco%l_noco) CALL judft_error("B-fields not implemented in noco case")
      30             :     
      31             :     !Interstitial
      32           0 :     vTot%pw_w(:,1)=vTot%pw_w(:,1)-((field%b_field/2.0)*stars%ustep(:))
      33           0 :     vTot%pw_w(:,2)=vTot%pw_w(:,2)+((field%b_field/2.0)*stars%ustep(:))
      34             : 
      35             :     !MT-spheres
      36           0 :     DO n=1,atoms%ntype
      37           0 :        vTot%mt(:atoms%jri(n),0,n,1)=vTot%mt(:atoms%jri(n),0,n,1)-(field%b_field+field%b_field_mt(n))/2.*atoms%rmsh(:atoms%jri(n),n)/sfp_const
      38           0 :        vTot%mt(:atoms%jri(n),0,n,2)=vTot%mt(:atoms%jri(n),0,n,2)+(field%b_field+field%b_field_mt(n))/2.*atoms%rmsh(:atoms%jri(n),n)/sfp_const
      39             :     ENDDO
      40             : 
      41             :     !Vacuum
      42           0 :     vTot%vac(:,1,:,1)=vTot%vac(:,1,:,1)-field%b_field/2.
      43           0 :     vTot%vac(:,1,:,2)=vTot%vac(:,1,:,2)+field%b_field/2.
      44             :   END SUBROUTINE bfield
      45             : END MODULE m_bfield