scissor.F90

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!! Copyright (C) 2016 X. Andrade, N. 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., 59 Temple Place - Suite 330, Boston, MA
!! 02111-1307, USA.
 
#include "global.h"
 
module scissor_oct_m
  use batch_oct_m
  use batch_ops_oct_m
  use debug_oct_m
  use global_oct_m
  use lalg_basic_oct_m
  use kpoints_oct_m
  use mesh_batch_oct_m
  use mesh_oct_m
  use mesh_function_oct_m
  use messages_oct_m
  use multicomm_oct_m
  use namespace_oct_m
  use parser_oct_m
  use phase_oct_m
  use profiling_oct_m
  use restart_oct_m
  use space_oct_m
  use states_abst_oct_m
  use states_elec_oct_m
  use states_elec_dim_oct_m
  use states_elec_restart_oct_m
  use wfs_elec_oct_m
 
  implicit none
 
  private
 
  public ::               &
    scissor_t,            &
    scissor_init,         &
    dscissor_apply,       &
    zscissor_apply,       &
    scissor_commute_r,    &
    scissor_end
 
  type scissor_t
    private
    logical, public         :: apply = .false.
    real(real64)            :: gap
    type(states_elec_t)     :: gs_st
  end type scissor_t
 
  interface scissor_commute_r
    module procedure dscissor_commute_r, zscissor_commute_r
  end interface
 
contains
 
  subroutine scissor_init(this, namespace, space, st, mesh, kpoints, phase, gap, mc)
    type(scissor_t),          intent(inout) :: this
    type(namespace_t),        intent(in)    :: namespace
    class(space_t),           intent(in)    :: space
    type(states_elec_t),      intent(in)    :: st
    class(mesh_t),            intent(in)    :: mesh
    type(kpoints_t),          intent(in)    :: kpoints
    type(phase_t),            intent(in)    :: phase
    real(real64),             intent(in)    :: gap
    type(multicomm_t),        intent(in)    :: mc
 
    type(restart_t) :: restart_gs
    integer :: ierr
    integer :: ib, ist, ik
    complex(real64), allocatable :: temp_state(:,:)
 
    push_sub(scissor_init)
 
    assert(.not. this%apply)
    assert(.not. states_are_real(st))
 
    call messages_print_with_emphasis(msg="TDScissor", namespace=namespace)
 
    if (st%parallel_in_states) then
      call messages_not_implemented("Scissor operator parallel in states", namespace=namespace)
    end if
    if (mesh%parallel_in_domains) then
      call messages_not_implemented("Scissor operator parallel in domains", namespace=namespace)
    end if
 
    this%apply = .true.
    this%gap = gap
 
    write(message(1),'(a)')    'Start loading GS states.'
    call messages_info(1, namespace=namespace)
    !We need to load GS states and to store them in this%gs_st
    call states_elec_copy(this%gs_st, st)
 
    call restart_gs%init(namespace, restart_proj, restart_type_load, mc, ierr, mesh=mesh)
    if (ierr /= 0) then
      message(1) = "Unable to read states information."
      call messages_fatal(1, namespace=namespace)
    end if
 
    call states_elec_load(restart_gs, namespace, space, this%gs_st, mesh, kpoints, &
      fixed_occ=.true., ierr=ierr, label = ': gs for TDScissor')
    if (ierr /= 0 .and. ierr /= (this%gs_st%st_end-this%gs_st%st_start+1)*this%gs_st%nik*this%gs_st%d%dim) then
      message(1) = "Unable to read wavefunctions for TDScissor."
      call messages_fatal(1, namespace=namespace)
    end if
    call restart_gs%end()
 
    if (space%is_periodic() .and. .not. (kpoints_number(kpoints) == 1 .and. kpoints_point_is_gamma(kpoints, 1))) then
 
      write(message(1),'(a)')    'Adding the phase for GS states.'
      call messages_info(1, namespace=namespace)
 
      safe_allocate(temp_state(1:mesh%np_part, 1:this%gs_st%d%dim))
      ! We apply the phase to these states, as we need it for the projectors later
      do ik=this%gs_st%d%kpt%start, this%gs_st%d%kpt%end
 
        do ist = this%gs_st%st_start, this%gs_st%st_end
          call states_elec_get_state(this%gs_st, mesh, ist, ik, temp_state)
          call phase%apply_to_single(temp_state, mesh%np, this%gs_st%d%dim, ik, .false.)
          call states_elec_set_state(this%gs_st, mesh, ist, ik,temp_state)
        end do
 
      end do
 
      safe_deallocate_a(temp_state)
    end if
 
    ! Keep the memory on CPU to avoid unecessary transfers
    do ik = this%gs_st%d%kpt%start, this%gs_st%d%kpt%end
      do ib = this%gs_st%group%block_start, this%gs_st%group%block_end
        call this%gs_st%group%psib(ib, ik)%do_pack(batch_packed)
      end do
    end do
 
    call messages_print_with_emphasis(namespace=namespace)
 
    pop_sub(scissor_init)
  end subroutine scissor_init
 
  subroutine scissor_end(this)
    type(scissor_t), intent(inout) :: this
 
    push_sub(scissor_end)
 
    this%apply = .false.
    call states_elec_end(this%gs_st)
 
    pop_sub(scissor_end)
  end subroutine scissor_end
 
#include "undef.F90"
#include "real.F90"
#include "scissor_inc.F90"
 
#include "undef.F90"
#include "complex.F90"
#include "scissor_inc.F90"
end module scissor_oct_m
 
!! Local Variables:
!! mode: f90
!! coding: utf-8
!! End: