dipole.F90

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!! Copyright (C) 2024 M. Lueders
!!
!! This Source Code Form is subject to the terms of the Mozilla Public
!! License, v. 2.0. If a copy of the MPL was not distributed with this
!! file, You can obtain one at https://mozilla.org/MPL/2.0/.
!!
 
#include "global.h"
 
!
module dipole_oct_m
  use debug_oct_m
  use global_oct_m
  use ions_oct_m
  use mesh_oct_m
  use messages_oct_m
  use profiling_oct_m
  use space_oct_m
  use states_elec_oct_m
  implicit none
 
  private
  public :: &
    dipole_t
 
  type :: dipole_t
    private
 
    integer      :: dim
    logical      :: periodic
    real(real64), allocatable :: dipole(:)
 
  contains
    procedure :: init => dipole_init           
    procedure :: calculate => dipole_calculate 
    procedure :: get => dipole_get             
    procedure :: end => dipole_end
  end type dipole_t
 
contains
 
  subroutine dipole_init(this, space)
    class(dipole_t), intent(out) :: this
    class(space_t),  intent(in)  :: space
 
    this%periodic = space%is_periodic()
    this%dim = space%dim
 
    safe_allocate(this%dipole(1:this%dim))
    this%dipole = m_zero
 
  end subroutine dipole_init
 
  subroutine dipole_end(this)
    class(dipole_t), intent(inout) :: this
 
    safe_deallocate_a(this%dipole)
 
  end subroutine dipole_end
 
  subroutine dipole_calculate(this, gr, ions, st)
    class(dipole_t),     intent(inout) :: this
    class(mesh_t),       intent(in)    :: gr
    type(ions_t),        intent(in)    :: ions
    type(states_elec_t), intent(in)    :: st
 
    push_sub(dipole_calculate)
 
    this%dipole = - ions%dipole() - st%dipole(gr)
 
    pop_sub(dipole_calculate)
  end subroutine dipole_calculate
 
  function dipole_get(this) result(dipole)
    class(dipole_t), intent(in) :: this
    real(real64)                :: dipole(1:this%dim)
 
    push_sub(dipole_get)
    assert(.not. this%periodic) ! remove this assertion once properly implemented
    dipole = this%dipole
 
    pop_sub(dipole_get)
  end function
 
end module dipole_oct_m