states_mxll_restart.F90

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!! Copyright (C) 2019 R. Jestaedt, F. Bonafe, H. Appel, A. Rubio
!!
!! 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 states_mxll_restart_oct_m
  use batch_oct_m
  use batch_ops_oct_m
  use calc_mode_par_oct_m
  use debug_oct_m
  use derivatives_oct_m
  use global_oct_m
  use grid_oct_m
  use io_function_oct_m
  use lalg_basic_oct_m
  use loct_oct_m
  use mesh_oct_m
  use mesh_function_oct_m
  use messages_oct_m
  use mpi_oct_m
  use maxwell_boundary_op_oct_m
  use multicomm_oct_m
  use namespace_oct_m
  use parser_oct_m
  use profiling_oct_m
  use propagator_mxll_oct_m
  use restart_oct_m
  use space_oct_m
  use states_elec_restart_oct_m
  use states_mxll_oct_m
  use states_elec_dim_oct_m
  use string_oct_m
  use types_oct_m
  use unit_system_oct_m
  use unit_oct_m
 
  implicit none
 
 
  private
  public ::                      &
    states_mxll_read_user_def,   &
    states_mxll_dump,            &
    states_mxll_load
 
contains
 
  !----------------------------------------------------------
  subroutine states_mxll_read_user_def(namespace, space, mesh, der, st, bc, user_def_rs_state)
    type(namespace_t),   intent(in)    :: namespace
    class(space_t),      intent(in)    :: space
    class(mesh_t),       intent(inout) :: mesh
    type(derivatives_t), intent(in)    :: der
    type(states_mxll_t), intent(inout) :: st
    type(bc_mxll_t),     intent(inout)    :: bc
    complex(real64),     intent(inout) :: user_def_rs_state(:,:)
 
    type(block_t)      :: blk
    integer            :: il, nlines, idim, ncols, ip, state_from, ierr, maxwell_field
    real(real64)       :: xx(space%dim), rr, e_value, dummy, b_value
    real(real64), allocatable :: e_field(:), b_field(:)
    real(real64), allocatable :: total_efield(:,:), total_bfield(:,:)
    complex(real64), allocatable :: rs_state_add(:), rs_state(:,:)
    character(len=150), pointer :: filename_e_field, filename_b_field
    character(1) :: cdim
 
    integer, parameter ::            &
      STATE_FROM_FORMULA        = 1, &
      state_from_incident_waves = 2, &
      state_from_file           = -10010
 
    push_sub(states_mxll_read_user_def)
 
    call profiling_in('STATES_MXLL_READ_USER_DEF')
 
    !%Variable UserDefinedInitialMaxwellStates
    !%Type block
    !%Section Maxwell
    !%Description
    !% The initial electromagnetic fields can be set by the user
    !% with the <tt>UserDefinedMaxwellStates</tt> block variable.
    !% The electromagnetic fields have to fulfill the
    !% Maxwells equations in vacuum.
    !%
    !% Example:
    !%
    !% <tt>%UserDefinedMaxwellStates
    !% <br>&nbsp;&nbsp; formula | 2 | "magnetic_field" | "-1/P_c * sin(x)"
    !% <br>&nbsp;&nbsp; formula | 3 | "electric_field" | "   sin(x)      "
    !% <br>%</tt>
    !%
    !% The second column specifies the component of the dimension of
    !% the electric field and magnetic field. The first column
    !% indicates that column four should be interpreted
    !% as a formula for the corresponding state. P_c is the
    !% speed of light constant.
    !%
    !% Alternatively, if column one states <tt>file</tt> the
    !% electric field and magnetic field will be read from
    !% the files given in column four.
    !%
    !% <tt>%UserDefinedMaxwellStates
    !% <br>&nbsp;&nbsp; file | 3 | electric_field | "/path/to/file_electric_field_of_dimension_3"
    !% <br>&nbsp;&nbsp; file | 2 | magnetic_field | "/path/to/file_magnetic_field_of_dimension_2"
    !% <br>%</tt>
    !%
    !% The third option to define the initial state inside the box is to extend
    !% the plane waves used as incident waves in the <tt>MaxwellIncidentWaves</tt> block,
    !% as follows:
    !%
    !% <tt>%UserDefinedMaxwellStates
    !% <br>&nbsp;&nbsp; use_incident_waves
    !% <br>%</tt>
    !%
    !%Option file -10010
    !% Read initial orbital from file.
    !% Accepted file formats: obf, ncdf and csv.
    !%Option formula 1
    !% Calculate initial orbital by given analytic expression.
    !%Option use_incident_waves 2
    !% Extend the plane waves given in the <tt>MaxwellIncidentWaves</tt> block inside the box.
    !%Option electric_field 1
    !% This row defines the electric field component of the corresponding dimension
    !%Option magnetic_field 2
    !% This row defines the magnetic field component of the corresponding dimension
    !%End
 
    if (parse_block(namespace, 'UserDefinedInitialMaxwellStates', blk) == 0) then
 
      safe_allocate(rs_state_add(1:mesh%np_part))
      safe_allocate(rs_state(1:mesh%np, 1:3))
 
      ! Set electromagnetic field equal to zero in the whole simulation box.
      user_def_rs_state(:,:) = m_zero
 
      ! find out how many lines (i.e. states) the block has
      nlines = parse_block_n(blk)
 
      write(message(1), '(a,i5)') 'Maxwell electromagnetic fields are added.'
      write(message(2), '(a,i5)') ''
      call messages_info(2, namespace=namespace)
 
 
      safe_allocate(total_efield(1:mesh%np, 1:3))
      safe_allocate(total_bfield(1:mesh%np, 1:3))
      total_efield = m_zero
      total_bfield = m_zero
 
      ! read all lines
      do il = 1, nlines
        ! Check that number of columns is one or four.
        ncols = parse_block_cols(blk, il - 1)
        if (ncols  /=  1 .and. ncols /= 4) then
          message(1) = 'Each line in the UserDefinedMaxwellStates block must have'
          message(2) = 'one or four columns.'
          call messages_fatal(2, namespace=namespace)
        end if
 
        ! Calculate from expression, use  or read from file?
        call parse_block_integer(blk, il - 1, 0, state_from)
 
        if (ncols > 1) then
          call parse_block_integer(blk, il - 1, 1, idim)
          write(cdim,'(I1)')idim
        end if
 
        rs_state_add(:) = m_zero
 
        select case (state_from)
 
        case (state_from_formula)
 
          assert(ncols == 4)
 
          ! parse formula string
          call parse_block_integer(blk, il - 1, 2, maxwell_field)
          if (maxwell_field == option__userdefinedinitialmaxwellstates__electric_field) then
            call parse_block_string( blk, il - 1, 3, st%user_def_e_field(idim))
            call messages_write("  E-field in dimension "//trim(cdim)//" : "//trim(st%user_def_e_field(idim)), fmt='(a,i1,2a)')
            call conv_to_c_string(st%user_def_e_field(idim))
          else if (maxwell_field == option__userdefinedinitialmaxwellstates__magnetic_field) then
            call parse_block_string( blk, il - 1, 3, st%user_def_b_field(idim))
            call messages_write("  B-field in dimension "//trim(cdim)//" : "//trim(st%user_def_b_field(idim)), fmt='(a,i1,2a)')
            call conv_to_c_string(st%user_def_b_field(idim))
          end if
 
          if (maxwell_field == option__userdefinedinitialmaxwellstates__electric_field) then
 
            ! fill Maxwell states with user-defined formulas
            do ip = 1, mesh%np
              xx = mesh%x(ip, :)
              rr = norm2(xx)
              ! parse user-defined expressions
              call parse_expression(e_value, dummy, st%dim, xx, rr, m_zero, &
                st%user_def_e_field(idim))
              total_efield(ip, idim) = total_efield(ip, idim) + e_value
            end do
 
          else if (maxwell_field == option__userdefinedinitialmaxwellstates__magnetic_field) then
            ! fill Maxwell states with user-defined formulas
            do ip = 1, mesh%np
              xx = mesh%x(ip, :)
              rr = norm2(xx)
 
              call parse_expression(b_value, dummy, st%dim, xx, rr, m_zero, &
                st%user_def_b_field(idim))
              total_bfield(ip, idim) = total_bfield(ip, idim) + b_value
            end do
 
          end if
 
        case (state_from_file)
 
          assert(ncols == 4)
          ! The input format can be coded in column four now. As it is
          ! not used now, we just say "file".
          ! Read the filename.
          call parse_block_integer(blk, il - 1, 2, maxwell_field)
          safe_allocate(e_field(1:mesh%np))
          safe_allocate(b_field(1:mesh%np))
          e_field = m_zero
          b_field = m_zero
          if (maxwell_field == option__userdefinedinitialmaxwellstates__electric_field) then
            call parse_block_string(blk, il - 1, 3, filename_e_field)
            call messages_write("  E-field in dimension "//trim(cdim)//" : "//trim(filename_e_field), fmt='(a,i1,2a)')
            call dio_function_input(filename_e_field, namespace, space, mesh, e_field(:), ierr)
            if (ierr > 0) then
              message(1) = 'Could not read the file!'
              write(message(2),'(a,i1)') 'Error code: ', ierr
              call messages_fatal(2, namespace=namespace)
            end if
            e_field = units_to_atomic(units_inp%energy/units_inp%length, e_field)
          else if (maxwell_field == option__userdefinedinitialmaxwellstates__magnetic_field) then
            call parse_block_string(blk, il - 1, 3, filename_b_field)
            call messages_write("  B-field in dimension "//trim(cdim)//" : "//trim(filename_b_field), fmt='(a,i1,2a)')
            call dio_function_input(filename_b_field, namespace, space, mesh, b_field(:), ierr)
            if (ierr > 0) then
              message(1) = 'Could not read the file!'
              write(message(2),'(a,i1)') 'Error code: ', ierr
              call messages_fatal(2, namespace=namespace)
            end if
            b_field = units_to_atomic(unit_one/units_inp%length**2, b_field)
          end if
          ! fill state
          call build_rs_vector(e_field(:), b_field(:), st%rs_sign, rs_state_add(:), &
            st%ep(ip), st%mu(ip))
 
          safe_deallocate_a(e_field)
          safe_deallocate_a(b_field)
 
          call lalg_axpy(mesh%np, m_one, rs_state_add, user_def_rs_state(:,idim))
 
        case (state_from_incident_waves)
 
          assert(ncols == 1)
          call plane_waves_in_box_calculation(bc, m_zero, space, mesh, der, st, user_def_rs_state)
 
        case default
          message(1) = 'Wrong entry in UserDefinedMaxwellStates, column 2.'
          message(2) = 'You may state "formula", "file" or "use_incident_waves" here.'
          call messages_fatal(2, namespace=namespace)
        end select
 
      end do
 
      if (state_from == state_from_formula) then
        do idim = 1, 3
          total_efield(:, idim) = units_to_atomic(units_inp%energy/units_inp%length, total_efield(:, idim))
          total_bfield(:, idim) = units_to_atomic(unit_one/(units_inp%length**2), total_bfield(:, idim))
        end do
 
        ! fill state
        call build_rs_state(total_efield, total_bfield, st%rs_sign, rs_state, mesh, st%ep, st%mu)
        call lalg_axpy(mesh%np, 3, m_one, rs_state, user_def_rs_state)
      end if
 
 
      safe_deallocate_a(total_efield)
      safe_deallocate_a(total_bfield)
 
      safe_deallocate_a(rs_state)
      safe_deallocate_a(rs_state_add)
      call parse_block_end(blk)
      !call messages_print_with_emphasis(namespace=namespace)
 
    else
      call messages_variable_is_block(namespace, 'UserDefineInitialdStates')
    end if
 
    call profiling_out('STATES_MXLL_READ_USER_DEF')
 
    pop_sub(states_mxll_read_user_def)
  end subroutine states_mxll_read_user_def
 
 
  !----------------------------------------------------------
  subroutine states_mxll_dump(restart, st, space, mesh, zff, zff_dim, ierr, iter, st_start_writing, verbose)
    type(restart_t),      intent(in)  :: restart
    type(states_mxll_t),  intent(in)  :: st
    class(space_t),       intent(in)  :: space
    class(mesh_t),        intent(in)  :: mesh
    complex(real64),      intent(in)  :: zff(:,:)
    integer,              intent(in)  :: zff_dim
    integer,              intent(out) :: ierr
    integer,    optional, intent(in)  :: iter
    integer,    optional, intent(in)  :: st_start_writing
    logical,    optional, intent(in)  :: verbose
 
    integer :: iunit_wfns, iunit_states
    integer :: err, err2(2), ist, idim, itot
    integer :: root(1:p_strategy_max)
    character(len=MAX_PATH_LEN) :: filename
    character(len=300) :: lines(3)
    logical :: should_write, verbose_
 
    push_sub(states_mxll_dump)
 
    verbose_ = optional_default(verbose, .true.)
 
    ierr = 0
 
    if (restart_skip(restart)) then
      pop_sub(states_mxll_dump)
      return
    end if
 
    if (verbose_) then
      message(1) = "Info: Writing Maxwell states."
      call print_date(trim(message(1))//' ')
    end if
 
    call profiling_in("MAXWELL_RESTART_WRITE")
 
    call restart_block_signals()
 
    iunit_states = restart_open(restart, 'maxwell_states')
    write(lines(1),*) zff_dim
    call restart_write(restart, iunit_states, lines, 1, err)
    if (err /= 0) ierr = ierr + 1
    call restart_close(restart, iunit_states)
 
    iunit_wfns = restart_open(restart, 'wfns')
    lines(1) = '#     #dim    filename'
    lines(2) = '%RS States'
    call restart_write(restart, iunit_wfns, lines, 2, err)
    if (err /= 0) ierr = ierr + 2
 
 
    itot = 1
    root = 0
    err2 = 0
    ist = 1
 
    do idim = 1, zff_dim
      itot = itot + 1
 
      root(p_strategy_domains) = mod(itot - 1, mesh%mpi_grp%size)
      write(filename,'(i10.10)') itot
 
      write(lines(1), '(i8,3a)') idim, ' | "', trim(filename), '"'
      call restart_write(restart, iunit_wfns, lines, 1, err)
      if (err /= 0) err2(1) = err2(1) + 1
 
      should_write = st%st_start <= ist .and. ist <= st%st_end
      if (should_write .and. present(st_start_writing)) then
        if (ist < st_start_writing) should_write = .false.
      end if
 
      if (should_write) then
        call restart_write_mesh_function(restart, space, filename, mesh, zff(:,idim), err, root = root)
        if (err /= 0) err2(2) = err2(2) + 1
      end if
    end do ! zff_dim
 
    if (err2(1) /= 0) ierr = ierr + 8
    if (err2(2) /= 0) ierr = ierr + 16
 
    lines(1) = '%'
    call restart_write(restart, iunit_wfns, lines, 1, err)
    if (err /= 0) ierr = ierr + 64
    if (present(iter)) then
      write(lines(1),'(a,i7)') 'Iter = ', iter
      call restart_write(restart, iunit_wfns, lines, 1, err)
      if (err /= 0) ierr = ierr + 128
    end if
 
    call restart_close(restart, iunit_wfns)
 
    if (verbose_) then
      message(1) = "Info: Finished writing Maxwell states."
      call print_date(trim(message(1))//' ')
    end if
 
    call restart_unblock_signals()
 
    call profiling_out("MAXWELL_RESTART_WRITE")
    pop_sub(states_mxll_dump)
    return
 
  end subroutine states_mxll_dump
 
  !----------------------------------------------------------
  subroutine states_mxll_load(restart, st, mesh, namespace, space, zff, zff_dim, ierr, iter, lowest_missing, label, verbose)
    type(restart_t),            intent(in)    :: restart
    type(states_mxll_t),        intent(inout) :: st
    class(mesh_t),              intent(in)    :: mesh
    type(namespace_t),          intent(in)    :: namespace
    class(space_t),             intent(in)    :: space
    complex(real64), contiguous,          intent(inout) :: zff(:,:)
    integer,                    intent(in)    :: zff_dim
    integer,                    intent(out)   :: ierr
    integer,          optional, intent(out)   :: iter
    integer,          optional, intent(out)   :: lowest_missing(:)
    character(len=*), optional, intent(in)    :: label
    logical,          optional, intent(in)    :: verbose
 
    integer              :: states_file, wfns_file, err, ist, idim, dim, mx_st_start, mx_st_end
    integer              :: idone, iread, ntodo
    character(len=12)    :: filename
    character(len=1)     :: char
    logical, allocatable :: filled(:, :)
    character(len=256)   :: lines(3), label_
 
    logical              :: verbose_
    character(len=256), allocatable :: restart_file(:, :)
    logical,            allocatable :: restart_file_present(:, :)
 
    push_sub(states_mxll_load)
 
    ierr = 0
    dim  = zff_dim
    ist = 1
 
    ! make sure these intent(out)`s are initialized no matter what
    if (present(lowest_missing)) lowest_missing = 1
    if (present(iter)) iter = 0
 
    if (restart_skip(restart)) then
      ierr = -1
      pop_sub(states_mxll_load)
      return
    end if
 
    call profiling_in("RESTART_READ")
 
    verbose_ = optional_default(verbose, .true.)
 
    if (present(label)) then
      label_ = trim(label)
    end if
 
    message(1) = 'Info: Reading Maxwell states'
    if (len(trim(label_)) > 0) then
      message(1) = trim(message(1)) // trim(label_)
    end if
    message(1) = trim(message(1)) // "."
    if (verbose_) call print_date(trim(message(1))//' ')
 
    states_file  = restart_open(restart, 'maxwell_states')
    call restart_read(restart, states_file, lines, 1, err)
    if (err /= 0) then
      ierr = ierr - 2
    else
      read(lines(1), *) idim
    end if
    call restart_close(restart, states_file)
 
    ! open files to read
    wfns_file  = restart_open(restart, 'wfns')
    call restart_read(restart, wfns_file, lines, 2, err)
    if (err /= 0) then
      ierr = ierr - 2**5
    end if
 
    ! If any error occured up to this point then it is not worth continuing,
    ! as there something fundamentally wrong with the restart files
    if (ierr /= 0) then
      call restart_close(restart, wfns_file)
      call profiling_out("RESTART_READ")
      pop_sub(states_mxll_load)
      return
    end if
 
    safe_allocate(restart_file(1:zff_dim, st%st_start:st%st_end))
    safe_allocate(restart_file_present(1:zff_dim,st%st_start:st%st_end))
    restart_file_present = .false.
 
    ! Next we read the list of states from the files.
    ! Errors in reading the information of a specific state from the files are ignored
    ! at this point, because later we will skip reading the wavefunction of that state.
    do
      call restart_read(restart, wfns_file, lines, 1, err)
      if (err == 0) then
        read(lines(1), '(a)') char
        if (char == '%') then
          !We reached the end of the file
          exit
        else
          read(lines(1), *) idim, char, filename
        end if
      end if
 
      if (ist >= st%st_start .and. ist <= st%st_end) then
        restart_file(idim, ist) = trim(filename)
        restart_file_present(idim, ist) = .true.
      end if
 
    end do
    if (present(iter)) then
      call restart_read(restart, wfns_file, lines, 1, err)
      if (err /= 0) then
        ierr = ierr - 2**8
      else
        read(lines(1), *) filename, filename, iter
      end if
    end if
 
    call restart_close(restart, wfns_file)
 
    ! Now we read the wavefunctions. At this point we need to have all the information from the
    ! states, and wfns files in order to avoid serialisation of reads, as restart_read
    ! works as a barrier.
 
    mx_st_start=st%st_start
    mx_st_end=st%st_end
    safe_allocate(filled(1:zff_dim,mx_st_start:mx_st_end))
    filled = .false.
 
    if (present(lowest_missing)) lowest_missing = st%nst + 1
 
    iread = 0
    if (mpi_grp_is_root(mpi_world) .and. verbose_) then
      idone = 0
      ntodo = st%lnst*zff_dim
      call loct_progress_bar(-1, ntodo)
    end if
 
    ist = 1
    do idim = 1, zff_dim
      if (.not. restart_file_present(idim, ist)) then
        if (present(lowest_missing)) then
          lowest_missing(idim) = min(lowest_missing(idim), ist)
        end if
        cycle
      end if
 
      call restart_read_mesh_function(restart, space, restart_file(idim, ist), mesh, &
        zff(:,idim), err)
 
      if (err == 0) then
        filled(idim, ist) = .true.
        iread = iread + 1
      else if (present(lowest_missing)) then
        lowest_missing(idim) = min(lowest_missing(idim), ist)
      end if
 
      if (mpi_grp_is_root(mpi_world) .and. verbose_) then
        idone = idone + 1
        call loct_progress_bar(idone, ntodo)
      end if
 
    end do
 
    safe_deallocate_a(restart_file)
    safe_deallocate_a(restart_file_present)
    safe_deallocate_a(filled)
 
    if (mpi_grp_is_root(mpi_world) .and. verbose_) then
      call messages_new_line()
    end if
 
    if (ierr == 0 .and. iread /= st%nst * zff_dim) then
      if (iread > 0) then
        ierr = iread
      else
        ierr = -1
      end if
      ! otherwise ierr = 0 would mean either all was read correctly, or nothing at all was read!
 
      call messages_print_with_emphasis(msg='Reading Maxwell states.', namespace=namespace)
      write(message(1),'(a,i6,a,i6,a)') 'Only ', iread,' files out of ', &
        st%nst * zff_dim, ' could be read.'
      call messages_info(1, namespace=namespace)
      call messages_print_with_emphasis(namespace=namespace)
    end if
 
    message(1) = 'Info: Maxwell states reading done.'
    if (verbose_) call print_date(trim(message(1))//' ')
 
    call profiling_out("RESTART_READ")
    pop_sub(states_mxll_load)
 
  end subroutine states_mxll_load
 
end module states_mxll_restart_oct_m
 
 
!! Local Variables:
!! mode: f90
!! coding: utf-8
!! End: