hgh_projector.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 hgh_projector_oct_m
  use atom_oct_m
  use blas_oct_m
  use comm_oct_m
  use debug_oct_m
  use global_oct_m
  use hardware_oct_m
  use mesh_oct_m
  use messages_oct_m
  use profiling_oct_m
  use ps_oct_m
  use pseudopotential_oct_m
  use submesh_oct_m
 
  implicit none
 
  private
  public :: &
    hgh_projector_t,              &
    hgh_projector_init,           &
    dhgh_project, zhgh_project,   &
    dhgh_project_bra,             &
    zhgh_project_bra,             &
    dhgh_project_ket,             &
    zhgh_project_ket,             &
    hgh_projector_end
 
 
 
  type hgh_projector_t
    private
    integer                    :: n_s
    real(real64), allocatable, public :: dp(:, :)
    complex(real64), allocatable, public :: zp(:, :)
    real(real64),       public :: h(3, 3) = m_zero 
    real(real64),       public :: k(3, 3) = m_zero 
  end type hgh_projector_t
 
 
contains
 
  ! ---------------------------------------------------------
  subroutine hgh_projector_init(hgh_p, sm, reltyp, spec, l, lm, so_strength)
    type(hgh_projector_t),             intent(inout) :: hgh_p
    type(submesh_t),                   intent(in)    :: sm
    integer,                           intent(in)    :: reltyp
    class(pseudopotential_t),          intent(in)    :: spec
    integer,                           intent(in)    :: l, lm
    real(real64),                      intent(in)    :: so_strength
 
    integer :: i
 
    push_sub(hgh_projector_init)
 
    hgh_p%n_s = sm%np
    if (reltyp == 0) then
      safe_allocate(hgh_p%dp(1:hgh_p%n_s, 1:3))
      do i = 1, 3
        call pseudopotential_real_nl_projector(spec, hgh_p%n_s, sm%rel_x, sm%r, l, lm, i, hgh_p%dp(:, i))
      end do
    else
      safe_allocate(hgh_p%zp(1:hgh_p%n_s, 1:3))
      do i = 1, 3
        call pseudopotential_nl_projector(spec, hgh_p%n_s, sm%rel_x, sm%r, l, lm, i, hgh_p%zp(:, i))
      end do
    end if
 
    hgh_p%h(:, :) = spec%ps%h(l, :, :)
    hgh_p%k(:, :) = spec%ps%k(l, :, :)*so_strength
 
    pop_sub(hgh_projector_init)
  end subroutine hgh_projector_init
 
  ! ---------------------------------------------------------
  subroutine hgh_projector_end(hgh_p)
    type(hgh_projector_t), intent(inout) :: hgh_p
 
    push_sub(hgh_projector_end)
 
    safe_deallocate_a(hgh_p%dp)
    safe_deallocate_a(hgh_p%zp)
 
    pop_sub(hgh_projector_end)
  end subroutine hgh_projector_end
 
 
#include "undef.F90"
#include "real.F90"
#include "hgh_projector_inc.F90"
 
#include "undef.F90"
#include "complex.F90"
#include "hgh_projector_inc.F90"
 
end module hgh_projector_oct_m
 
!! Local Variables:
!! mode: f90
!! coding: utf-8
!! End: