xc_noncollinear.F90

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!! Copyright (C) 2002-2006 M. Marques, A. Castro, A. Rubio, G. Bertsch
!!
!! This program is free software; you can redistribute it and/or modify
!! it under the terms of the GNU General Public License as published by
!! the Free Software Foundation; either version 2, or (at your option)
!! any later version.
!!
!! This program is distributed in the hope that it will be useful,
!! but WITHOUT ANY WARRANTY; without even the implied warranty of
!! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
!! GNU General Public License for more details.
!!
!! You should have received a copy of the GNU General Public License
!! along with this program; if not, write to the Free Software
!! Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA
!! 02110-1301, USA.
!!
 
#include "global.h"
 
module xc_noncollinear_oct_m
  use comm_oct_m
  use debug_oct_m
  use derivatives_oct_m
  use distributed_oct_m
  use electron_space_oct_m
  use global_oct_m
  use grid_oct_m
  use iso_c_binding
  use, intrinsic :: iso_fortran_env
  use kpoints_oct_m
  use lalg_basic_oct_m
  use math_oct_m
  use messages_oct_m
  use namespace_oct_m
  use profiling_oct_m
  use space_oct_m
  use states_elec_oct_m
  use xc_f03_lib_m
  use xc_functional_oct_m
  use xc_interaction_oct_m
  use xc_oct_m, only: xc_t, internal_quantities_t, family_is_mgga, family_is_mgga_with_exc, family_is_nc_mgga
 
  implicit none
 
  private
  public :: xc_get_nc_vxc
 
contains
 
#include "xc_vxc_nc_inc.F90"
 
  subroutine copy_global_to_local(global, local, n_block, nspin, ip)
    real(real64), intent(in)  :: global(:,:)
    real(real64), intent(out) :: local(:,:)
    integer,      intent(in)  :: n_block
    integer,      intent(in)  :: nspin
    integer,      intent(in)  :: ip
 
    integer :: ib, is
 
    push_sub(copy_global_to_local)
 
    do is = 1, nspin
      !$omp parallel do
      do ib = 1, n_block
        local(is, ib) = global(ib + ip - 1, is)
      end do
    end do
 
    pop_sub(copy_global_to_local)
  end subroutine copy_global_to_local
 
  subroutine copy_local_to_global(local, global, n_block, spin_channels, ip)
    real(real64), intent(in)    :: local(:,:)
    real(real64), intent(inout) :: global(:,:)
    integer,      intent(in)    :: n_block
    integer,      intent(in)    :: spin_channels
    integer,      intent(in)    :: ip
 
    integer :: ib, is
 
    push_sub(xc_compute_vxc_nc.copy_local_to_global)
 
    do is = 1, spin_channels
      !$omp parallel do
      do ib = 1, n_block
        global(ib + ip - 1, is) = global(ib + ip - 1, is) + local(is, ib)
      end do
    end do
 
    pop_sub(xc_compute_vxc_nc.copy_local_to_global)
  end subroutine copy_local_to_global
 
  subroutine xc_release_internal_quantities(quantities)
    type(internal_quantities_t), intent(inout) :: quantities
 
    push_sub(xc_release_internal_quantities)
 
    nullify(quantities%rho)
    safe_deallocate_a(quantities%dens)
    safe_deallocate_a(quantities%gdens)
    safe_deallocate_a(quantities%ldens)
    safe_deallocate_a(quantities%tau)
 
    pop_sub(xc_release_internal_quantities)
  end subroutine xc_release_internal_quantities
 
end module xc_noncollinear_oct_m