target.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 target_oct_m
  use debug_oct_m
  use epot_oct_m
  use global_oct_m
  use grid_oct_m
  use hamiltonian_elec_oct_m
  use interaction_partner_oct_m
  use ions_oct_m
  use, intrinsic :: iso_fortran_env
  use kpoints_oct_m
  use messages_oct_m
  use namespace_oct_m
  use opt_control_global_oct_m
  use opt_control_state_oct_m
  use output_low_oct_m
  use profiling_oct_m
  use restart_oct_m
  use space_oct_m
  use states_elec_oct_m
  use td_oct_m
 
  implicit none
 
  private
  public ::                  &
    target_t,                &
    target_get_state,        &
    target_end,              &
    target_output,           &
    target_tdcalc,           &
    target_inh,              &
    target_mode,             &
    target_type,             &
    target_j1,               &
    target_chi,              &
    target_move_ions,        &
    target_curr_functional,  &
    target_init_propagation
 
  type, abstract :: target_t
    ! Components shared by all target kinds.
    integer             :: type
    type(states_elec_t) :: st
    real(real64)        :: dt
    logical             :: move_ions
    integer             :: curr_functional
  contains
    procedure(target_init_i),   deferred :: init
    procedure(target_j1_i),     deferred :: j1
    procedure(target_chi_i),    deferred :: apply_chi
    procedure(target_output_i), deferred :: output
    procedure :: cleanup           => target_cleanup_default          
    procedure :: tdcalc            => target_tdcalc_default           
    procedure :: inh               => target_inh_default              
    procedure :: init_propagation  => target_init_propagation_default 
  end type target_t
 
  abstract interface
 
    subroutine target_init_i(tg, gr, kpoints, namespace, space, ions, qcs, td, w0, oct, ep, restart)
      import :: target_t, grid_t, kpoints_t, namespace_t, space_t, ions_t, &
        opt_control_state_t, td_t, real64, oct_t, epot_t, restart_t
      class(target_t),             intent(inout) :: tg
      type(grid_t),                intent(in)    :: gr
      type(kpoints_t),             intent(in)    :: kpoints
      type(namespace_t),           intent(in)    :: namespace
      class(space_t),              intent(in)    :: space
      type(ions_t),                intent(in)    :: ions
      type(opt_control_state_t),   intent(inout) :: qcs
      type(td_t),                  intent(in)    :: td
      real(real64),                intent(in)    :: w0
      type(oct_t),                 intent(in)    :: oct
      type(epot_t),                intent(inout) :: ep
      type(restart_t),             intent(inout) :: restart
    end subroutine target_init_i
 
    real(real64) function target_j1_i(tg, namespace, gr, kpoints, qcpsi, ions) result(j1)
      import :: target_t, namespace_t, grid_t, kpoints_t, opt_control_state_t, ions_t, real64
      class(target_t),             intent(inout) :: tg
      type(namespace_t),           intent(in)    :: namespace
      type(grid_t),                intent(in)    :: gr
      type(kpoints_t),             intent(in)    :: kpoints
      type(opt_control_state_t),   intent(inout) :: qcpsi
      type(ions_t),      optional, intent(in)    :: ions
    end function target_j1_i
 
    subroutine target_chi_i(tg, namespace, gr, kpoints, qcpsi_in, qcchi_out, ions)
      import :: target_t, namespace_t, grid_t, kpoints_t, opt_control_state_t, ions_t
      class(target_t),                   intent(inout) :: tg
      type(namespace_t),                 intent(in)    :: namespace
      type(grid_t),                      intent(in)    :: gr
      type(kpoints_t),                   intent(in)    :: kpoints
      type(opt_control_state_t), target, intent(inout) :: qcpsi_in
      type(opt_control_state_t), target, intent(inout) :: qcchi_out
      type(ions_t),                      intent(in)    :: ions
    end subroutine target_chi_i
 
    subroutine target_output_i(tg, namespace, space, gr, dir, ions, hm, outp)
      import :: target_t, namespace_t, space_t, grid_t, ions_t, hamiltonian_elec_t, output_t
      class(target_t),          intent(inout) :: tg
      type(namespace_t),        intent(in)    :: namespace
      class(space_t),           intent(in)    :: space
      type(grid_t),             intent(in)    :: gr
      character(len=*),         intent(in)    :: dir
      type(ions_t),             intent(in)    :: ions
      type(hamiltonian_elec_t), intent(in)    :: hm
      type(output_t),           intent(in)    :: outp
    end subroutine target_output_i
  end interface
 
  integer, public, parameter ::       &
    oct_tg_groundstate      = 1,      &
    oct_tg_excited          = 2,      &
    oct_tg_gstransformation = 3,      &
    oct_tg_userdefined      = 4,      &
    oct_tg_jdensity         = 5,      &
    oct_tg_local            = 6,      &
    oct_tg_td_local         = 7,      &
    oct_tg_exclude_state    = 8,      &
    oct_tg_hhg              = 9,      &
    oct_tg_velocity         = 10,     &
    oct_tg_hhgnew           = 12,     &
    oct_tg_classical        = 13,     &
    oct_tg_spin             = 14
 
  integer, public, parameter ::       &
    oct_targetmode_static = 0,        &
    oct_targetmode_td     = 1
 
  integer, public, parameter ::       &
    oct_no_curr              = 0,     &
    oct_curr_square          = 1,     &
    oct_max_curr_ring        = 2,     &
    oct_curr_square_td       = 3
 
contains
 
  ! ---------------------------------------------------------
  subroutine target_init_propagation(tg)
    class(target_t), intent(inout) :: tg
    push_sub(target_init_propagation)
 
    call tg%init_propagation()
 
    pop_sub(target_init_propagation)
  end subroutine target_init_propagation
 
 
  ! ----------------------------------------------------------------------
  subroutine target_get_state(tg, st)
    class(target_t),     intent(in)    :: tg
    type(states_elec_t), intent(inout) :: st
 
    push_sub(target_get_state)
    call states_elec_copy(st, tg%st)
 
    pop_sub(target_get_state)
  end subroutine target_get_state
  ! ----------------------------------------------------------------------
 
 
  ! ----------------------------------------------------------------------
  subroutine target_end(tg, oct)
    class(target_t), intent(inout) :: tg
    type(oct_t),     intent(in)    :: oct
 
    push_sub(target_end)
 
    call states_elec_end(tg%st)
    call tg%cleanup(oct)
 
    pop_sub(target_end)
  end subroutine target_end
  ! ----------------------------------------------------------------------
 
 
  ! ----------------------------------------------------------------------
  subroutine target_output(tg, namespace, space, gr, dir, ions, hm, outp)
    class(target_t),          intent(inout) :: tg
    type(namespace_t),        intent(in)    :: namespace
    class(space_t),           intent(in)    :: space
    type(grid_t),             intent(in)    :: gr
    character(len=*),         intent(in)    :: dir
    type(ions_t),             intent(in)    :: ions
    type(hamiltonian_elec_t), intent(in)    :: hm
    type(output_t),           intent(in)    :: outp
 
    push_sub(target_output)
 
    call tg%output(namespace, space, gr, dir, ions, hm, outp)
 
    pop_sub(target_output)
  end subroutine target_output
  ! ----------------------------------------------------------------------
 
 
  ! ---------------------------------------------------------
  subroutine target_tdcalc(tg, namespace, space, hm, gr, ions, ext_partners, psi, time, max_time)
    class(target_t),          intent(inout) :: tg
    type(namespace_t),        intent(in)    :: namespace
    class(space_t),           intent(in)    :: space
    type(hamiltonian_elec_t), intent(inout) :: hm
    type(grid_t),             intent(in)    :: gr
    type(ions_t),             intent(inout) :: ions
    type(partner_list_t),     intent(in)    :: ext_partners
    type(states_elec_t),      intent(inout) :: psi
    integer,                  intent(in)    :: time
    integer,                  intent(in)    :: max_time
 
    if (target_mode(tg) /= oct_targetmode_td) return
 
    push_sub(target_tdcalc)
 
    call tg%tdcalc(namespace, space, hm, gr, ions, ext_partners, psi, time, max_time)
 
    pop_sub(target_tdcalc)
  end subroutine target_tdcalc
  ! ----------------------------------------------------------------------
 
 
  ! ---------------------------------------------------------------
  subroutine target_inh(psi, gr, kpoints, tg, time, inh, iter)
    type(states_elec_t), intent(inout)     :: psi
    type(grid_t),        intent(in)        :: gr
    type(kpoints_t),     intent(in)        :: kpoints
    class(target_t),     intent(inout)     :: tg
    real(real64),        intent(in)        :: time
    type(states_elec_t), intent(inout)     :: inh
    integer,             intent(in)        :: iter
 
    push_sub(target_inh)
 
    call tg%inh(psi, gr, kpoints, time, inh, iter)
 
    pop_sub(target_inh)
  end subroutine target_inh
  !----------------------------------------------------------
 
 
  ! ---------------------------------------------------------
  real(real64) function target_j1(tg, namespace, gr, kpoints, qcpsi, ions) result(j1)
    class(target_t),            intent(inout)   :: tg
    type(namespace_t),          intent(in)      :: namespace
    type(grid_t),               intent(in)      :: gr
    type(kpoints_t),            intent(in)      :: kpoints
    type(opt_control_state_t),  intent(inout)   :: qcpsi
    type(ions_t),     optional, intent(in)      :: ions
 
    push_sub(target_j1)
 
    j1 = tg%j1(namespace, gr, kpoints, qcpsi, ions)
 
    pop_sub(target_j1)
  end function target_j1
  ! ---------------------------------------------------------
 
 
  ! ---------------------------------------------------------
  subroutine target_chi(tg, namespace, gr, kpoints, qcpsi_in, qcchi_out, ions)
    class(target_t),                   intent(inout) :: tg
    type(namespace_t),                 intent(in)    :: namespace
    type(grid_t),                      intent(in)    :: gr
    type(kpoints_t),                   intent(in)    :: kpoints
    type(opt_control_state_t), target, intent(inout) :: qcpsi_in
    type(opt_control_state_t), target, intent(inout) :: qcchi_out
    type(ions_t),                      intent(in)    :: ions
 
    real(real64), pointer :: q(:, :), p(:, :)
    push_sub(target_chi)
 
    call tg%apply_chi(namespace, gr, kpoints, qcpsi_in, qcchi_out, ions)
 
    ! Unless the target is "classical", the co-state classical variables are zero at time t=T.
    if (tg%type .ne. oct_tg_classical) then
      q => opt_control_point_q(qcchi_out)
      p => opt_control_point_p(qcchi_out)
      q = m_zero
      p = m_zero
      nullify(q)
      nullify(p)
    end if
 
    pop_sub(target_chi)
  end subroutine target_chi
 
 
  ! ----------------------------------------------------------------------
  subroutine target_cleanup_default(tg, oct)
    class(target_t), intent(inout) :: tg
    type(oct_t),     intent(in)    :: oct
 
    push_sub(target_cleanup_default)
    pop_sub(target_cleanup_default)
  end subroutine target_cleanup_default
  ! ----------------------------------------------------------------------
 
 
  ! ----------------------------------------------------------------------
  subroutine target_tdcalc_default(tg, namespace, space, hm, gr, ions, ext_partners, psi, time, max_time)
    class(target_t),          intent(inout) :: tg
    type(namespace_t),        intent(in)    :: namespace
    class(space_t),           intent(in)    :: space
    type(hamiltonian_elec_t), intent(inout) :: hm
    type(grid_t),             intent(in)    :: gr
    type(ions_t),             intent(inout) :: ions
    type(partner_list_t),     intent(in)    :: ext_partners
    type(states_elec_t),      intent(inout) :: psi
    integer,                  intent(in)    :: time
    integer,                  intent(in)    :: max_time
 
    ! Static targets do not accumulate a time-dependent fitness.
  end subroutine target_tdcalc_default
  ! ----------------------------------------------------------------------
 
 
  ! ----------------------------------------------------------------------
  subroutine target_inh_default(tg, psi, gr, kpoints, time, inh, iter)
    class(target_t),     intent(inout) :: tg
    type(states_elec_t), intent(inout) :: psi
    type(grid_t),        intent(in)    :: gr
    type(kpoints_t),     intent(in)    :: kpoints
    real(real64),        intent(in)    :: time
    type(states_elec_t), intent(inout) :: inh
    integer,             intent(in)    :: iter
 
    write(message(1),'(a)') 'Internal error in target_inh'
    call messages_fatal(1)
  end subroutine target_inh_default
  ! ----------------------------------------------------------------------
 
 
  ! ----------------------------------------------------------------------
  subroutine target_init_propagation_default(tg)
    class(target_t), intent(inout) :: tg
 
    push_sub(target_init_propagation_default)
    pop_sub(target_init_propagation_default)
  end subroutine target_init_propagation_default
  ! ----------------------------------------------------------------------
 
 
  ! ----------------------------------------------------------------------
  integer pure function target_mode(tg)
    class(target_t), intent(in) :: tg
 
    select case (tg%type)
    case (oct_tg_td_local, oct_tg_hhg, oct_tg_velocity, oct_tg_hhgnew)
      target_mode = oct_targetmode_td
    case default
      target_mode = oct_targetmode_static
    end select
 
    ! allow specific current functionals to be td
    ! Attention: yet combined with static density target,
    ! the total target is considered td.
    select case (tg%curr_functional)
    case (oct_curr_square_td)
      target_mode = oct_targetmode_td
    end select
 
  end function target_mode
 
 
  ! ----------------------------------------------------------------------
  integer pure function target_type(tg)
    class(target_t), intent(in) :: tg
    target_type = tg%type
  end function target_type
  ! ----------------------------------------------------------------------
 
 
  !-----------------------------------------------------------------------
  integer pure function target_curr_functional(tg)
    class(target_t), intent(in) :: tg
    target_curr_functional = tg%curr_functional
  end function target_curr_functional
  !-----------------------------------------------------------------------
 
 
  ! ----------------------------------------------------------------------
  logical pure function target_move_ions(tg)
    class(target_t), intent(in) :: tg
    target_move_ions = tg%move_ions
  end function target_move_ions
  ! ----------------------------------------------------------------------
 
 
end module target_oct_m
 
!! Local Variables:
!! mode: f90
!! coding: utf-8
!! End: