kb_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 kb_projector_oct_m
  use atom_oct_m
  use comm_oct_m
  use debug_oct_m
  use global_oct_m
  use grid_oct_m
  use mesh_oct_m
  use messages_oct_m
  use profiling_oct_m
  use ps_oct_m
  use pseudo_oct_m
  use species_oct_m
  use pseudopotential_oct_m
  use submesh_oct_m
 
  implicit none
 
  private
  public :: &
    kb_projector_t,             &
    kb_projector_init,          &
    dkb_project, zkb_project,   &
    dkb_project_bra,            &
    zkb_project_bra,            &
    dkb_project_ket,            &
    zkb_project_ket,            &
    kb_projector_end
 
  type kb_projector_t
    private
    integer                    :: n_s
    integer,            public :: n_c
    real(real64), allocatable, public :: p(:,:)
    real(real64), allocatable, public :: e(:)
  end type kb_projector_t
 
 
contains
 
  ! ---------------------------------------------------------
  subroutine kb_projector_init(kb_p, sm, pseudo, l, lm)
    type(kb_projector_t),     intent(inout) :: kb_p
    type(submesh_t),          intent(in)    :: sm
    class(pseudopotential_t), intent(in)    :: pseudo
    integer,                  intent(in)    :: l, lm
 
    integer :: ic
 
    push_sub(kb_projector_init)
 
    kb_p%n_s = sm%np
    kb_p%n_c = pseudo%ps%projectors_per_l(l+1)
 
    safe_allocate(kb_p%p (1:kb_p%n_s, 1:max(kb_p%n_c,2)))
    kb_p%p = m_zero
    safe_allocate(kb_p%e (1:max(kb_p%n_c,2)))
    kb_p%e = m_zero
 
    do ic = 1, kb_p%n_c
      call pseudopotential_real_nl_projector(pseudo, sm%np, sm%rel_x, sm%r, l, lm, ic, kb_p%p(:, ic))
 
      kb_p%e(ic) = pseudo%ps%h(l, ic, ic)
    end do
 
    ! Average potential for fully relativistic pseudopotentials with SOC
    ! This is needed to get SOStrength=0 and RelativisticCorrections = 0 to be identical
    if (pseudo%ps%relativistic_treatment == proj_j_dependent .and. l /= 0) then
      do ic = 0, kb_p%n_c/2-1
        kb_p%e(2*ic+1) = kb_p%e(2*ic+1)*real(l+1, real64) /real(2*l+1, real64)
        kb_p%e(2*ic+2) = kb_p%e(2*ic+2)*real(l, real64) /real(2*l+1, real64)
      end do
    end if
 
    pop_sub(kb_projector_init)
  end subroutine kb_projector_init
 
  ! ---------------------------------------------------------
  subroutine kb_projector_end(kb_p)
    type(kb_projector_t), intent(inout) :: kb_p
 
    push_sub(kb_projector_end)
 
    safe_deallocate_a(kb_p%p)
    safe_deallocate_a(kb_p%e)
 
    pop_sub(kb_projector_end)
  end subroutine kb_projector_end
 
#include "undef.F90"
#include "real.F90"
#include "kb_projector_inc.F90"
 
#include "undef.F90"
#include "complex.F90"
#include "kb_projector_inc.F90"
 
end module kb_projector_oct_m
 
!! Local Variables:
!! mode: f90
!! coding: utf-8
!! End: