nlcc.F90

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!! Copyright (C) 2002-2006 M. Marques, A. Castro, A. Rubio, G. Bertsch
!! Copyright (C) 2021 Nicolas Tancogne-Dejean
!!
!! 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 nlcc_oct_m
  use atom_oct_m
  use comm_oct_m
  use debug_oct_m
  use density_interaction_oct_m
  use distributed_oct_m
  use global_oct_m
  use interaction_oct_m
  use interaction_partner_oct_m
  use ions_oct_m
  use lalg_basic_oct_m
  use lattice_vectors_oct_m
  use mesh_oct_m
  use messages_oct_m
  use namespace_oct_m
  use poisson_oct_m
  use profiling_oct_m
  use ps_oct_m
  use species_factory_oct_m
  use quantity_oct_m
  use space_oct_m
  use species_oct_m
  use species_pot_oct_m
  use splines_oct_m
  use submesh_oct_m
 
  implicit none
 
  private
  public ::                &
    nlcc_t
 
  type, extends(density_interaction_t) :: nlcc_t
    private
 
    type(mesh_t),    pointer :: mesh => null()
    type(space_t),   pointer :: space => null()
 
    ! This information should be copied, and not obtained thanks to pointer
    ! This is a temporary change here
    type(distributed_t), pointer, public :: atoms_dist => null()
    type(atom_t), pointer, public :: atom(:) => null()
    real(real64), pointer, public :: pos(:,:) => null()
    type(lattice_vectors_t), pointer :: latt => null()
 
  contains
    procedure :: init => nlcc_init
    procedure :: bind => nlcc_bind
    procedure :: calculate => nlcc_calculate
    procedure :: calculate_energy => nlcc_calculate_energy
    procedure :: end => nlcc_end
    final :: nlcc_finalize
  end type nlcc_t
 
  interface nlcc_t
    module procedure nlcc_constructor
  end interface nlcc_t
 
contains
 
  ! ---------------------------------------------------------
  function nlcc_constructor(partner) result(this)
    class(interaction_partner_t), target, intent(inout) :: partner
    class(nlcc_t),               pointer       :: this
 
    push_sub(nlcc_constructor)
 
    allocate(this)
 
    this%label = "nlcc"
 
    this%partner => partner
 
    pop_sub(nlcc_constructor)
  end function nlcc_constructor
 
  ! ---------------------------------------------------------
  subroutine nlcc_init(this, mesh, ions)
    class(nlcc_t),         intent(inout) :: this
    class(mesh_t),    target, intent(in) :: mesh
    type(ions_t),     target, intent(in) :: ions
 
 
    push_sub(nlcc_init)
 
    this%mesh => mesh
 
    safe_allocate(this%density(1:mesh%np,1))
 
    this%atoms_dist => ions%atoms_dist
    this%atom => ions%atom
    this%space => ions%space
    this%pos => ions%pos
    this%latt => ions%latt
 
    pop_sub(nlcc_init)
  end subroutine nlcc_init
 
  ! ---------------------------------------------------------
  subroutine nlcc_bind(this, ions)
    class(nlcc_t),         intent(inout) :: this
    type(ions_t),   target, intent(in)   :: ions
 
    push_sub(nlcc_bind)
 
    this%atoms_dist => ions%atoms_dist
    this%atom => ions%atom
    this%space => ions%space
    this%pos => ions%pos
    this%latt => ions%latt
 
    pop_sub(nlcc_bind)
  end subroutine nlcc_bind
 
  ! ---------------------------------------------------------
  subroutine nlcc_calculate(this)
    class(nlcc_t),             intent(inout) :: this
 
    integer :: ia
 
    push_sub(nlcc_calculate)
 
    call profiling_in("NLCC_INTER")
 
    this%density(:,:) = m_zero
 
    do ia = this%atoms_dist%start, this%atoms_dist%end
      if (this%atom(ia)%species%is_ps_with_nlcc()) then
        call species_get_nlcc(this%atom(ia)%species, this%space, this%latt, this%pos(:, ia), this%mesh, &
          this%density(:,1), accumulate=.true.)
      end if
    end do
 
    ! reduce over atoms if required
    if (this%atoms_dist%parallel) then
      call comm_allreduce(this%atoms_dist%mpi_grp, this%density(:,1))
    end if
 
    call profiling_out("NLCC_INTER")
 
    pop_sub(nlcc_calculate)
  end subroutine nlcc_calculate
 
  ! ---------------------------------------------------------
  subroutine nlcc_end(this)
    class(nlcc_t), intent(inout) :: this
 
    push_sub(nlcc_end)
 
    safe_deallocate_a(this%density)
    nullify(this%mesh)
 
    call interaction_end(this)
 
    pop_sub(nlcc_end)
  end subroutine nlcc_end
 
 
  ! ---------------------------------------------------------
  subroutine nlcc_finalize(this)
    type(nlcc_t), intent(inout) :: this
 
    push_sub(nlcc_finalize)
 
    call nlcc_end(this)
 
    pop_sub(nlcc_finalize)
  end subroutine nlcc_finalize
 
  ! ---------------------------------------------------------
  subroutine nlcc_calculate_energy(this)
    class(nlcc_t),             intent(inout) :: this
 
    push_sub(nlcc_calculate_energy)
 
    !NLCC has no energy by itself. The energy is obtained through exchange and correlation
 
    this%energy = m_zero
 
    pop_sub(nlcc_calculate_energy)
  end subroutine nlcc_calculate_energy
 
end module nlcc_oct_m
 
!! Local Variables:
!! mode: f90
!! coding: utf-8
!! End: