unfold.F90

Go to the documentation of this file.

!!  Copyright (C) 2018-2019 M. S. Mrudul, 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., 51 Franklin Street, Fifth Floor, Boston, MA
!! 02110-1301, USA.
!!
 
 
#include "global.h"
 
 
program oct_unfold
  use batch_oct_m
  use batch_ops_oct_m
  use calc_mode_par_oct_m
  use comm_oct_m
  use command_line_oct_m
  use cube_oct_m
  use cube_function_oct_m
  use debug_oct_m
  use electron_space_oct_m
  use fft_oct_m
  use fourier_shell_oct_m
  use global_oct_m
  use grid_oct_m
  use io_oct_m
  use io_binary_oct_m
  use io_function_oct_m
  use, intrinsic :: iso_fortran_env
  use kpoints_oct_m
  use lalg_basic_oct_m
  use lattice_vectors_oct_m
  use loct_oct_m
  use math_oct_m
  use mesh_oct_m
  use mesh_function_oct_m
  use messages_oct_m
  use mpi_oct_m
  use multicomm_oct_m
  use namespace_oct_m
  use parser_oct_m
  use poisson_fft_oct_m
  use profiling_oct_m
  use restart_oct_m
  use space_oct_m
  use states_elec_oct_m
  use states_elec_restart_oct_m
  use electrons_oct_m
  use unit_oct_m
  use unit_system_oct_m
  use utils_oct_m
  use varinfo_oct_m
  use v_ks_oct_m
  use xc_oct_m
 
  implicit none
 
  type(electrons_t), pointer :: sys
  integer               :: ik, nkpoints
  type(restart_t)       :: restart
  type(cube_t)          :: zcube
  type(cube_function_t) :: cf
 
  type(lattice_vectors_t) :: pc
  integer       :: ierr, run_mode, file_gvec
  type(block_t) :: blk
  integer       :: nhighsympoints, nsegments
  integer       :: icol, idir, ncols
 
  integer, allocatable :: resolution(:)
  real(real64), allocatable   :: highsympoints(:,:), coord_along_path(:)
  type(kpoints_grid_t) :: path_kpoints_grid
 
 
  ! the usual initializations
  call global_init()
  call parser_init()
 
  call messages_init()
 
  call io_init()
  call profiling_init(global_namespace)
 
  call print_header()
  call messages_print_with_emphasis(msg="Unfolding Band-structure", namespace=global_namespace)
  call messages_print_with_emphasis(namespace=global_namespace)
 
  call messages_experimental("oct-unfold utility")
  call fft_all_init(global_namespace)
  call unit_system_init(global_namespace)
 
  call calc_mode_par%set_parallelization(p_strategy_states, default = .false.)
  sys => electrons_t(global_namespace, mpi_world)
 
  if (sys%space%periodic_dim == 0) then
    message(1) = "oct-unfold can only be used for periodic systems."
    call messages_fatal(1)
  end if
 
  if (sys%st%parallel_in_states) then
    call messages_not_implemented("oct-unfold with states parallelization")
  end if
 
  if (sys%st%d%ispin == spinors) then
    call messages_not_implemented("oct-unfold for spinors")
  end if
 
 
  !%Variable UnfoldMode
  !%Type flag
  !%Default none
  !%Section Utilities::oct-unfold
  !%Description
  !% Specifies which stage of the unfolding tool to use
  !%Option unfold_setup bit(1)
  !% Writes the list of k-points corresponding to the path specified by <tt>UnfoldKPointPath</tt>.
  !% This list of k-point (unfold_kpt.dat) must be used for an unocc calculation of the supercell,
  !% adding the line "include 'unfold_kpt.dat'" to the inp file and removing the KPointGrid information.
  !%Option unfold_run bit(2)
  !% Perform the actual unfolding, based on the states obtained from the previous unocc run.
  !%End
  call parse_variable(global_namespace, 'UnfoldMode', 0, run_mode)
  if (.not. varinfo_valid_option('UnfoldMode', run_mode)) then
    call messages_input_error(global_namespace, "UnfoldMode must be set to a value different from 0.")
  end if
 
  !%Variable UnfoldLatticeParameters
  !%Type block
  !%Section Utilities::oct-unfold
  !%Description
  !% The lattice parameters of the primitive cell, on which unfolding is performed.
  !% See the LatticeParameters variable for a more detailed description.
  !%End
 
  !%Variable UnfoldLatticeVectors
  !%Type block
  !%Default simple cubic
  !%Section Utilities::oct-unfold
  !%Description
  !% Lattice vectors of the primitive cell on which the unfolding is performed.
  !% See the LatticeVectors variable for a more detailed description.
  !%End
  pc = lattice_vectors_t(global_namespace, sys%space, variable_prefix='Unfold')
 
  !%Variable UnfoldKPointsPath
  !%Type block
  !%Section Utilities::oct-unfold
  !%Description
  !% Specifies the k-point path for which the unfolding need to be done.
  !% The syntax is identical to <tt>KPointsPath</tt>.
  !%End
  if (parse_block(global_namespace, 'UnfoldKPointsPath', blk) /= 0) then
    write(message(1),'(a)') 'Error while reading UnfoldPointsPath.'
    call messages_fatal(1)
  end if
 
  ! There is one high symmetry k-point per line
  nsegments = parse_block_cols(blk, 0)
  nhighsympoints = parse_block_n(blk) - 1
  if (nhighsympoints /= nsegments+1) then
    write(message(1),'(a,i3,a,i3)') 'The first row of UnfoldPointsPath is not compatible with the number of specified k-points.'
    call messages_fatal(1)
  end if
 
  safe_allocate(resolution(1:nsegments))
  do icol = 1, nsegments
    call parse_block_integer(blk, 0, icol-1, resolution(icol))
  end do
  !Total number of points in the segment
  nkpoints = sum(resolution) + 1
 
  safe_allocate(highsympoints(1:sys%space%dim, 1:nhighsympoints))
  do ik = 1, nhighsympoints
    !Sanity check
    ncols = parse_block_cols(blk, ik)
    if (ncols /= sys%space%dim) then
      write(message(1),'(a,i8,a,i3)') 'UnfoldPointsPath row ', ik, ' has ', ncols, ' columns but must have ', sys%space%dim
      call messages_fatal(1)
    end if
 
    do idir = 1, sys%space%dim
      call parse_block_float(blk, ik, idir-1, highsympoints(idir, ik))
    end do
  end do
 
  call parse_block_end(blk)
 
  call kpoints_grid_init(sys%space%dim, path_kpoints_grid, nkpoints, 1)
  ! For the output of band-structures
  safe_allocate(coord_along_path(1:nkpoints))
 
  call kpoints_path_generate(sys%space%dim, pc, nkpoints, nsegments, resolution, &
    highsympoints, path_kpoints_grid%point, coord_along_path)
 
  safe_deallocate_a(resolution)
  safe_deallocate_a(highsympoints)
 
  !We convert the k-point to the reduced coordinate of the supercell
  do ik = 1, path_kpoints_grid%npoints
    call kpoints_to_reduced(sys%kpoints%latt, path_kpoints_grid%point(:, ik), path_kpoints_grid%red_point(:, ik))
  end do
 
  call kpoints_fold_to_1bz(path_kpoints_grid, pc)
 
  if (run_mode == option__unfoldmode__unfold_setup) then
 
    call unfold_setup()
 
  else if (run_mode == option__unfoldmode__unfold_run) then
 
    !Sanity check
    file_gvec = io_open('unfold_gvec.dat', global_namespace, action='read')
    read(file_gvec, *)
    read(file_gvec, *) ik
    if (ik /= path_kpoints_grid%npoints) then
      message(1) = 'There is an inconsistency between unfold_gvec.dat and the input file'
      call messages_fatal(1)
    end if
    call io_close(file_gvec)
 
    call states_elec_allocate_wfns(sys%st, sys%gr)
 
    call restart%init(global_namespace, restart_unocc, restart_type_load, sys%mc, ierr, mesh=sys%gr, exact=.true.)
    if (ierr == 0) then
      call states_elec_load(restart, global_namespace, sys%space, sys%st, sys%gr, sys%kpoints, fixed_occ=.true., &
        ierr=ierr, label = ": unfold")
    end if
    if (ierr /= 0) then
      message(1) = 'Unable to read unocc wavefunctions.'
      call messages_fatal(1)
    end if
    call restart%end()
 
    call cube_init(zcube, sys%gr%idx%ll, global_namespace, sys%space, sys%gr%spacing, &
      sys%gr%coord_system, fft_type = fft_complex, dont_optimize = .true.)
    call cube_init_cube_map(zcube, sys%gr)
 
    call zcube_function_alloc_rs(zcube, cf)
    call cube_function_alloc_fs(zcube, cf)
 
    call wfs_extract_spec_fn(sys%space, sys%st, sys%gr, zcube, cf)
 
    call cube_function_free_fs(zcube, cf)
    call zcube_function_free_rs(zcube, cf)
    call cube_end(zcube)
 
  else
    message(1) = "Unsupported or incorrect value of UnfoldMode."
    call messages_fatal(1)
  end if
 
  safe_deallocate_a(coord_along_path)
 
  call kpoints_grid_end(path_kpoints_grid)
 
  safe_deallocate_p(sys)
  call fft_all_end()
  call profiling_end(global_namespace)
  call io_end()
  call print_date("Calculation ended on ")
  call messages_end()
  call parser_end()
  call global_end()
 
 
 
contains
  !-----------------------------------------------------------------
  subroutine unfold_setup()
    integer :: file_gvec, file_kpts, idir
    integer :: gvec(sys%space%dim)
 
    push_sub(unfold_setup)
 
    if (mpi_world%is_root()) then
      file_gvec = io_open('unfold_gvec.dat', global_namespace, action='write')
      file_kpts = io_open('unfold_kpt.dat', global_namespace, action='write')
      write(file_kpts,'(a)')  '%KpointsReduced'
      write(file_gvec,'(a)')  '#Created by oct-unfold'
      write(file_gvec,'(i5)') path_kpoints_grid%npoints
 
      !We convert the k-point to the reduce coordinate of the supercell
      do ik = 1, path_kpoints_grid%npoints
        gvec(:) = nint(path_kpoints_grid%red_point(:, ik) + m_half * 1e-7_real64)
        write(file_kpts,'(a3)', advance='no') ' 1.'
        write(file_kpts,'(*(a3,f12.8))') &
          (' | ', path_kpoints_grid%red_point(idir, ik) - gvec(idir), idir = 1, sys%space%dim)
        write(file_gvec,'(*(i5))') (gvec(idir), idir = 1, sys%space%dim)
      end do
      write(file_kpts,'(a)') '%'
      call io_close(file_gvec)
      call io_close(file_kpts)
    end if
 
    pop_sub(unfold_setup)
  end subroutine unfold_setup
 
  !--------------------------------------------------------------------
  subroutine wfs_extract_spec_fn(space, st, gr, zcube, cf)
    class(space_t),        intent(in)    :: space
    type(states_elec_t),   intent(in)    :: st
    type(grid_t),          intent(in)    :: gr
    type(cube_t),          intent(inout) :: zcube
    type(cube_function_t), intent(inout) :: cf
 
    real(real64), allocatable :: pkm(:,:), ake(:,:), eigs(:)
    complex(real64), allocatable :: zpsi(:), field_g(:)
    integer :: file_ake, iq, ist, idim, nenergy
    integer :: ig, ix, iy, iz, ik, ie, gmin, gmax
    real(real64)   :: eigmin, eigmax, de, norm
    real(real64), parameter :: tol = 1e-7_real64
    integer, parameter          :: nextend = 10
    real(real64) :: vec_pc(space%dim), vec_sc(space%dim)
    type(fourier_shell_t)       :: shell
    character(len=MAX_PATH_LEN) :: filename
    real(real64), allocatable          :: gvec_abs(:,:)
    logical, allocatable        :: g_select(:)
 
    push_sub(wfs_extract_spec_fn)
 
    assert(cf%batch_size == 1)
 
    safe_allocate(zpsi(1:gr%np))
 
    !%Variable UnfoldEnergyStep
    !%Type float
    !%Default 0
    !%Section Utilities::oct-unfold
    !%Description
    !% Specifies the energy resolution for the unfolded band structure.
    !% If you specify 0, the resolution will be set to be 1/1000 points between <tt>UnfoldMinEnergy</tt>
    !% and <tt>UnfoldMaxEnergy</tt>
    !%End
    call parse_variable(global_namespace, 'UnfoldEnergyStep', m_zero, de)
    if (de < m_zero) then
      message(1) = "UnfoldEnergyStep must be positive"
      call messages_fatal(1)
    end if
 
    !%Variable UnfoldMinEnergy
    !%Type float
    !%Section Utilities::oct-unfold
    !%Description
    !% Specifies the start of the energy range for the unfolded band structure.
    !% The default value correspond to the samllest eigenvalue.
    !%End
    call parse_variable(global_namespace, 'UnfoldMinEnergy', minval(st%eigenval(:, :)), eigmin)
 
    !%Variable UnfoldMaxEnergy
    !%Type float
    !%Section Utilities::oct-unfold
    !%Description
    !% Specifies the end of the energy range for the unfolded band structure.
    !% The default value correspond to the largest eigenvalue.
    !%End
    call parse_variable(global_namespace, 'UnfoldMaxEnergy', maxval(st%eigenval(:, :)), eigmax)
 
    if (abs(de) <= m_epsilon) then
      de = (eigmax - eigmin) / 1000_real64
    end if
 
    !We increase a bit the energy range
    nenergy = nint((eigmax - eigmin + 2 * nextend * de) / de)
    safe_allocate(eigs(1:nenergy))
    do ie = 1, nenergy
      eigs(ie) = eigmin - nextend * de + (ie - 1) * de
    end do
 
    safe_allocate(gvec_abs(1:sys%space%periodic_dim, 1:sys%kpoints%reduced%npoints))
    gvec_abs = 0
    file_gvec = io_open('./unfold_gvec.dat', global_namespace, action='read')
    read(file_gvec,*)
    read(file_gvec,*)
    do ik = 1, sys%kpoints%reduced%npoints
      read(file_gvec,*) vec_sc(1:space%dim)
      call kpoints_to_absolute(sys%kpoints%latt, vec_sc, gvec_abs(:, ik))
    end do
    call io_close(file_gvec)
 
    if (mpi_world%is_root()) call loct_progress_bar(-1, (st%d%kpt%end - st%d%kpt%start + 1) * st%nst)
 
    safe_allocate(ake(1:nenergy, 1:st%nik))
    ake(:, :) = m_zero
 
    safe_allocate(pkm(st%d%kpt%start:st%d%kpt%end, 1:st%nst))
    pkm(:, :) = m_zero
    do ik = st%d%kpt%start, st%d%kpt%end
      iq = st%d%get_kpoint_index(ik)
 
      call fourier_shell_init(shell, global_namespace, space, zcube, gr, kk = sys%kpoints%reduced%red_point(:, iq))
 
      gmin = minval(shell%red_gvec(:,:))
      gmax = maxval(shell%red_gvec(:,:))
 
      safe_allocate(g_select(1:shell%ngvectors))
      g_select(:) = .false.
 
      select case (sys%space%periodic_dim)
      case (3)
        do ig = 1, shell%ngvectors
          call kpoints_to_absolute(sys%kpoints%latt, real(shell%red_gvec(:,ig), real64), vec_sc(:))
          do ix = gmin, gmax
            do iy = gmin, gmax
              do iz = gmin, gmax
                vec_pc(1:3) = ix * pc%klattice(1:3,1) + iy * pc%klattice(1:3,2) + iz * pc%klattice(1:3,3)
                if (abs(vec_sc(1) - vec_pc(1) - gvec_abs(1, iq)) < tol &
                  .and. abs(vec_sc(2) - vec_pc(2)-gvec_abs(2, iq)) < tol &
                  .and. abs(vec_sc(3) - vec_pc(3)-gvec_abs(3, iq)) < tol) then
                  g_select(ig) = .true.
                end if
              end do !iz
            end do !iy
          end do !ix
        end do !ig
 
      case (2)
 
        do ig = 1, shell%ngvectors
          call kpoints_to_absolute(sys%kpoints%latt, real(shell%red_gvec(:,ig), real64), vec_sc(:))
          do ix = gmin, gmax
            do iy = gmin, gmax
              vec_pc(1:2) = ix * pc%klattice(1:2,1) + iy * pc%klattice(1:2,2)
              if (abs(vec_sc(1) - vec_pc(1) - gvec_abs(1, iq)) < tol &
                .and. abs(vec_sc(2) - vec_pc(2) - gvec_abs(2, iq)) < tol) then
                g_select(ig) = .true.
              end if
            end do !ix
          end do !ix
        end do !ig
 
      case default
        call messages_not_implemented("Unfolding for periodic dimensions other than 2 or 3")
      end select
 
      if (mpi_grp_is_root(gr%mpi_grp)) then
        write(filename,"(a,i3.3,a4)") trim(adjustl(static_dir))//"ake_",ik,".dat"
        file_ake = io_open(trim(filename), global_namespace, action='write')
        write(file_ake, '(a)') '#Energy Ak(E)'
        write(file_ake, '(a, i5)') '#Number of points in energy window ',  nenergy
      end if
 
      do ist = 1, st%nst
        !loop over states
        do idim = 1, st%d%dim
          ! Getting wavefunctions
          ! for the moment we treat all functions as complex
          call states_elec_get_state(st, gr, idim, ist, ik, zpsi)
 
          call zmesh_to_cube(gr, zpsi, zcube, cf)
 
          !Fourier transform from real-space to fourier space
          call zcube_function_rs2fs(zcube, cf)
 
          ! Normalisation
          safe_allocate(field_g(1:shell%ngvectors))
          norm = m_zero
          do ig = 1, shell%ngvectors
            field_g(ig) = cf%fs(shell%coords(1, ig), shell%coords(2, ig), shell%coords(3, ig), 1)
            norm = norm + abs(field_g(ig))**2
          end do
          field_g(:) = field_g(:) / sqrt(norm)
 
          !Finding sub-g and calculating the Projection Pkm
          do ig = 1, shell%ngvectors
            if (.not. g_select(ig)) cycle
            pkm(ik,ist) = pkm(ik,ist) + abs(field_g(ig))**2
          end do
 
          safe_deallocate_a(field_g)
        end do !idim
 
        !ist loop end
        if (mpi_world%is_root()) then
          call loct_progress_bar((ik - st%d%kpt%start) * st%nst + ist, &
            (st%d%kpt%end - st%d%kpt%start + 1) * st%nst)
        end if
      end do !ist
 
      ! Calculating the spectral function
      !TODO: We could implement here a different broadening
      do ist = 1, st%nst
        do ie = 1, nenergy
          ake(ie, ik) = ake(ie, ik) + pkm(ik, ist) * (m_three * de / m_pi) / &
            ((eigs(ie) - st%eigenval(ist, ik))**2 + (m_three * de)**2)
        end do
      end do
 
      ! writing Spectral-Function
      if (mpi_grp_is_root(gr%mpi_grp)) then
        do ie = 1, nenergy
          write(file_ake, '(1es19.12,1x,1es19.12)') eigs(ie), ake(ie, ik)
        end do
 
        call io_close(file_ake)
      end if
 
      call fourier_shell_end(shell)
      safe_deallocate_a(g_select)
 
    end do !ik
 
    if (st%d%kpt%parallel) then
      call comm_allreduce(st%st_kpt_mpi_grp, ake)
    end if
 
    if (mpi_world%is_root()) then
      file_ake = io_open(trim(adjustl(static_dir))//"ake.dat", global_namespace, action='write')
      write(file_ake, '(a)') '#Energy Ak(E)'
      write(file_ake, '(a, i5)') '#Number of points in energy window ',  nenergy
      do ik = 1, nkpoints
        do ie = 1, nenergy
          write(file_ake,fmt ='(1es19.12,1x,1es19.12,1x,1es19.12)') coord_along_path(ik), &
            eigs(ie), ake(ie, ik)
        end do
      end do
 
      call io_close(file_ake)
    end if
 
    safe_deallocate_a(eigs)
    safe_deallocate_a(ake)
 
    safe_deallocate_a(gvec_abs)
    safe_deallocate_a(pkm)
    safe_deallocate_a(zpsi)
    pop_sub(wfs_extract_spec_fn)
 
  end subroutine wfs_extract_spec_fn
  !------------------------------------------------------------
 
end program oct_unfold
!! Local Variables:
!! mode: f90
!! coding: utf-8
!! End: