Line data    Source code

       1             : !--------------------------------------------------------------------------------
       2             : ! Copyright (c) 2017 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_make_xcpot
       8             :    use m_juDFT
       9             :    implicit none
      10             :    private
      11             :    public make_xcpot
      12             : 
      13             : contains
      14         160 :    subroutine make_xcpot(fmpi,xcpot, atoms, input)
      15             :       use m_types_xcpot
      16             :       use m_types_atoms
      17             :       use m_types_input
      18             :       USE m_types_xcpot_libxc
      19             :       USE m_types_xcpot_inbuild
      20             :       USE m_types_xcpot_inbuild_nofunction
      21             :       USE m_types_mpi
      22             : 
      23             :       TYPE(t_mpi),INTENT(IN)        :: fmpi
      24             :       TYPE(t_input), INTENT(IN)     :: input
      25             :       TYPE(t_atoms), INTENT(IN)     :: atoms
      26             :       CLASS(t_xcpot), ALLOCATABLE, INTENT(INOUT) :: xcpot
      27             : 
      28             :       INTEGER              :: func_vxc_id_c, func_vxc_id_x, func_exc_id_c, func_exc_id_x
      29             :       REAL                 :: gmaxxc
      30             :       LOGICAL              :: l_libxc
      31             :       LOGICAL              :: l_inbuild
      32             :       CHARACTER(len=10)    :: inbuild_name
      33             :       LOGICAL              :: l_relativistic
      34             : 
      35             :       !Finish setup of xcpot
      36         160 :       xcpot%l_libxc = (xcpot%inbuild_name == "LibXC")
      37         160 :       IF (xcpot%l_libxc) THEN
      38           6 :          write (*,*) "func_ids", xcpot%func_vxc_id_c, xcpot%func_vxc_id_x, xcpot%func_exc_id_c, xcpot%func_exc_id_x
      39             : 
      40           6 :          func_vxc_id_c  = xcpot%func_vxc_id_c
      41           6 :          func_vxc_id_x  = xcpot%func_vxc_id_x
      42           6 :          func_exc_id_c  = xcpot%func_exc_id_c
      43           6 :          func_exc_id_x  = xcpot%func_exc_id_x
      44           6 :          gmaxxc         = xcpot%gmaxxc
      45           6 :          l_libxc        = .TRUE.
      46           6 :          l_inbuild      = .FALSE.
      47           6 :          inbuild_name   = xcpot%inbuild_name
      48           6 :          l_relativistic = xcpot%l_relativistic
      49             : 
      50           6 :          DEALLOCATE (xcpot)
      51           6 :          ALLOCATE (t_xcpot_libxc::xcpot)
      52             :          SELECT TYPE (xcpot)
      53             :          CLASS is (t_xcpot_libxc)!just allocated like this
      54           6 :             CALL xcpot%init(func_vxc_id_x, func_vxc_id_c, func_exc_id_x, func_exc_id_c, input%jspins)
      55             :          END SELECT
      56           6 :          xcpot%gmaxxc         = gmaxxc
      57           6 :          xcpot%l_libxc        = l_libxc
      58           6 :          xcpot%l_inbuild      = l_inbuild
      59           6 :          xcpot%inbuild_name   = inbuild_name
      60           6 :          xcpot%l_relativistic = l_relativistic
      61             :       ELSE
      62             :         SELECT TYPE (xcpot)
      63             :         CLASS is (t_xcpot_inbuild_nf)
      64         154 :           Call Xcpot%Init(Atoms%Ntype)
      65             :           CLASS DEFAULT
      66           0 :           CALL judft_error("Error in setup xcpot")
      67             :         END SELECT
      68             :       END IF
      69             : 
      70         160 :    end subroutine make_xcpot
      71         160 : end MODULE m_make_xcpot