unocc.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 unocc_oct_m
  use current_oct_m
  use debug_oct_m
  use density_oct_m
  use eigensolver_oct_m
  use energy_calc_oct_m
  use global_oct_m
  use output_oct_m
  use output_modelmb_oct_m
  use hamiltonian_elec_oct_m
  use io_oct_m
  use kpoints_oct_m
  use ks_potential_oct_m
  use lcao_oct_m
  use lda_u_oct_m
  use lda_u_io_oct_m
  use mesh_oct_m
  use messages_oct_m
  use mpi_oct_m
  use multisystem_basic_oct_m
  use namespace_oct_m
  use parser_oct_m
  use profiling_oct_m
  use restart_oct_m
  use scf_oct_m
  use space_oct_m
  use states_abst_oct_m
  use states_elec_oct_m
  use states_elec_io_oct_m
  use states_elec_restart_oct_m
  use electrons_oct_m
  use v_ks_oct_m
  use xc_oct_m
 
  implicit none
 
  private
  public :: &
    unocc_run
 
 
contains
 
  ! ---------------------------------------------------------
  subroutine unocc_run(system, from_scratch)
    class(*),        intent(inout) :: system
    logical,         intent(in)    :: from_scratch
 
    push_sub(unocc_run)
 
    select type (system)
    class is (multisystem_basic_t)
      message(1) = "CalculationMode = unocc not implemented for multi-system calculations"
      call messages_fatal(1, namespace=system%namespace)
    type is (electrons_t)
      call unocc_run_legacy(system, from_scratch)
    end select
 
    pop_sub(unocc_run)
  end subroutine unocc_run
 
  ! ---------------------------------------------------------
  subroutine unocc_run_legacy(sys, fromscratch)
    type(electrons_t),    intent(inout) :: sys
    logical,              intent(in)    :: fromscratch
 
    type(eigensolver_t) :: eigens
    integer :: iunit, ierr, iter, ierr_rho, ik
    integer(int64) :: what_it
    logical :: read_gs, converged, forced_finish, showoccstates, is_orbital_dependent, occ_missing
    integer :: max_iter, nst_calculated, showstart
    integer :: n_filled, n_partially_filled, n_half_filled
    integer, allocatable :: lowest_missing(:, :), occ_states(:)
    character(len=10) :: dirname
    type(restart_t) :: restart_load_unocc, restart_load_gs, restart_dump
    logical :: write_density, bandstructure_mode, read_td_states, output_iter
    type(current_t) :: current_calculator
 
    push_sub(unocc_run_legacy)
 
    if (sys%hm%pcm%run_pcm) then
      call messages_not_implemented("PCM for CalculationMode /= gs or td", namespace=sys%namespace)
    end if
 
    ! This variable is documented in scf.F90
    call parse_variable(sys%namespace, 'MaximumIter', 50, max_iter)
    call messages_obsolete_variable(sys%namespace, 'UnoccMaximumIter', 'MaximumIter')
    if (max_iter < 0) max_iter = huge(max_iter)
 
    !%Variable UnoccShowOccStates
    !%Type logical
    !%Default false
    !%Section Calculation Modes::Unoccupied States
    !%Description
    !% If true, the convergence for the occupied states will be shown too in the output.
    !% This is useful for testing, or if the occupied states fail to converge.
    !% It will be enabled automatically if only occupied states are being calculated.
    !%End
    call parse_variable(sys%namespace, 'UnoccShowOccStates', .false., showoccstates)
 
    bandstructure_mode = .false.
    if (sys%space%is_periodic() .and. sys%kpoints%get_kpoint_method() == kpoints_path) then
      bandstructure_mode = .true.
    end if
 
    call init_(sys%gr, sys%st)
    converged = .false.
 
    read_td_states = .false.
    if (bandstructure_mode) then
      !%Variable UnoccUseTD
      !%Type logical
      !%Default no
      !%Section Calculation Modes::Unoccupied States
      !%Description
      !% If true, Octopus will use the density and states from the restart/td folder to compute
      !% the bandstructure, instead of the restart/gs ones.
      !%End
      call parse_variable(sys%namespace, 'UnoccUseTD', .false., read_td_states)
    end if
 
 
    safe_allocate(lowest_missing(1:sys%st%d%dim, 1:sys%st%nik))
    ! if there is no restart info to read, this will not get set otherwise
    ! setting to zero means everything is missing.
    lowest_missing(:,:) = 0
 
    read_gs = .true.
    if (.not. fromscratch) then
      call restart_init(restart_load_unocc, sys%namespace, restart_unocc, restart_type_load, sys%mc, ierr, &
        mesh = sys%gr, exact = .true.)
 
      if (ierr == 0) then
        call states_elec_load(restart_load_unocc, sys%namespace, sys%space, sys%st, sys%gr, sys%kpoints, &
          ierr, lowest_missing = lowest_missing)
        call restart_end(restart_load_unocc)
      end if
 
      ! If successfully read states from unocc, do not read from gs.
      ! If RESTART_GS and RESTART_UNOCC have the same directory (the default), and we tried RESTART_UNOCC
      ! already and failed, it is a waste of time to try to read again.
      if (ierr == 0 .or. restart_are_basedirs_equal(restart_gs, restart_unocc)) read_gs = .false.
    end if
 
    if (read_td_states) then
      call restart_init(restart_load_gs, sys%namespace, restart_td, restart_type_load, sys%mc, ierr_rho, mesh=sys%gr, &
        exact=.true.)
    else
      call restart_init(restart_load_gs, sys%namespace, restart_gs, restart_type_load, sys%mc, ierr_rho, mesh=sys%gr, &
        exact=.true.)
    end if
 
    if (ierr_rho == 0) then
      if (read_gs) then
        call states_elec_load(restart_load_gs, sys%namespace, sys%space, sys%st, sys%gr, sys%kpoints, &
          ierr, lowest_missing = lowest_missing)
      end if
      if (sys%hm%lda_u_level /= dft_u_none) then
        call lda_u_load(restart_load_gs, sys%hm%lda_u, sys%st, sys%hm%energy%dft_u, ierr)
        if (ierr /= 0) then
          message(1) = "Unable to read DFT+U information. DFT+U data will be calculated from states."
          call messages_warning(1, namespace=sys%namespace)
        end if
      end if
 
      call states_elec_load_rho(restart_load_gs, sys%space, sys%st, sys%gr, ierr_rho)
      write_density = restart_has_map(restart_load_gs)
      call restart_end(restart_load_gs)
    else
      write_density = .true.
    end if
 
    safe_allocate(occ_states(1:sys%st%nik))
    do ik = 1, sys%st%nik
      call occupied_states(sys%st, sys%namespace, ik, n_filled, n_partially_filled, n_half_filled)
      occ_states(ik) = n_filled + n_partially_filled + n_half_filled
    end do
 
    is_orbital_dependent = (sys%ks%theory_level == hartree .or. sys%ks%theory_level == hartree_fock .or. &
      (sys%ks%theory_level == kohn_sham_dft .and. xc_is_orbital_dependent(sys%ks%xc)) &
      .or. (sys%ks%theory_level == generalized_kohn_sham_dft .and. xc_is_orbital_dependent(sys%ks%xc)))
 
    if (is_orbital_dependent) then
      message(1) = "Be sure your gs run is well converged since you have an orbital-dependent functional."
      message(2) = "Otherwise, the occupied states may change in CalculationMode = unocc, and your"
      message(3) = "unoccupied states will not be consistent with the gs run."
      call messages_warning(3, namespace=sys%namespace)
    end if
 
    if (ierr_rho /= 0 .or. is_orbital_dependent) then
      occ_missing = .false.
      do ik = 1, sys%st%nik
        if (any(lowest_missing(1:sys%st%d%dim, ik) <= occ_states(ik))) then
          occ_missing = .true.
        end if
      end do
 
      if (occ_missing) then
        if (is_orbital_dependent) then
          message(1) = "For an orbital-dependent functional, all occupied orbitals must be provided."
        else if (ierr_rho /= 0) then
          message(1) = "Since density could not be read, all occupied orbitals must be provided."
        end if
 
        message(2) = "Not all the occupied orbitals could be read."
        message(3) = "Please run a ground-state calculation first!"
        call messages_fatal(3, only_root_writes = .true., namespace=sys%namespace)
      end if
 
      message(1) = "Unable to read density: Building density from wavefunctions."
      call messages_info(1, namespace=sys%namespace)
 
      call density_calc(sys%st, sys%gr, sys%st%rho)
    end if
 
    call scf_state_info(sys%namespace, sys%st)
 
    if (fromscratch .or. ierr /= 0) then
      if (fromscratch) then
        ! do not use previously calculated occupied states
        nst_calculated = min(maxval(occ_states), minval(lowest_missing) - 1)
      else
        ! or, use as many states as have been calculated
        nst_calculated = minval(lowest_missing) - 1
      end if
      showstart = max(nst_calculated + 1, 1)
      call lcao_run(sys%namespace, sys%space, sys%gr, sys%ions, sys%ext_partners, sys%st, sys%ks, &
        sys%hm, st_start = showstart)
    else
      ! we successfully read all the states and are planning to use them, no need for LCAO
      call v_ks_calc(sys%ks, sys%namespace, sys%space, sys%hm, sys%st, sys%ions, sys%ext_partners, &
        calc_eigenval = .false.)
      showstart = minval(occ_states(:)) + 1
    end if
 
 
 
    ! it is strange and useless to see no eigenvalues written if you are only calculating
    ! occupied states, on a different k-point.
    if (showstart > sys%st%nst) showstart = 1
 
    safe_deallocate_a(lowest_missing)
 
    if (showoccstates) showstart = 1
 
    ! In the case of someone using KPointsPath, the code assume that this is only for plotting a
    ! bandstructure. This mode ensure that no restart information will be written for the new grid
    if (bandstructure_mode) then
      message(1) = "Info: The code will run in band structure mode."
      message(2) = "      No restart information will be printed."
      call messages_info(2, namespace=sys%namespace)
    end if
 
    if (.not. bandstructure_mode) then
      ! Restart dump should be initialized after restart_load, as the mesh might have changed
      call restart_init(restart_dump, sys%namespace, restart_unocc, restart_type_dump, sys%mc, ierr, mesh=sys%gr)
 
      ! make sure the density is defined on the same mesh as the wavefunctions that will be written
      if (write_density) then
        call states_elec_dump_rho(restart_dump, sys%space, sys%st, sys%gr, ierr_rho)
      end if
    end if
 
    message(1) = "Info: Starting calculation of unoccupied states."
    call messages_info(1, namespace=sys%namespace)
 
    ! reset this variable, so that the eigensolver passes through all states
    eigens%converged(:) = 0
 
    ! If not all gs wavefunctions were read when starting, in particular for nscf with different k-points,
    ! the occupations must be recalculated each time, though they do not affect the result of course.
    ! FIXME: This is wrong for metals where we must use the Fermi level from the original calculation!
    call states_elec_fermi(sys%st, sys%namespace, sys%gr)
 
    if(output_needs_current(sys%outp, states_are_real(sys%st))) then
      call current_init(current_calculator, sys%namespace)
    end if
 
    if (sys%st%pack_states .and. sys%hm%apply_packed()) call sys%st%pack()
 
    do iter = 1, max_iter
      output_iter = .false.
      call eigens%run(sys%namespace, sys%gr, sys%st, sys%hm, 1, converged, sys%st%nst_conv)
 
      ! If not all gs wavefunctions were read when starting, in particular for nscf with different k-points,
      ! the occupations must be recalculated each time, though they do not affect the result of course.
      ! FIXME: This is wrong for metals where we must use the Fermi level from the original calculation!
      call states_elec_fermi(sys%st, sys%namespace, sys%gr)
 
      call write_iter_(sys%namespace, sys%st)
 
      ! write output file
      if (mpi_grp_is_root(mpi_world)) then
        call io_mkdir(static_dir, sys%namespace)
        iunit = io_open(static_dir//'/eigenvalues', sys%namespace, action='write')
 
        if (converged) then
          write(iunit,'(a)') 'All states converged.'
        else
          write(iunit,'(a)') 'Some of the states are not fully converged!'
        end if
        write(iunit,'(a, e17.6)') 'Criterion = ', eigens%tolerance
        write(iunit,'(1x)')
        call states_elec_write_eigenvalues(sys%st%nst, sys%st, sys%space, sys%kpoints, eigens%diff, iunit=iunit)
        call io_close(iunit)
      end if
 
      forced_finish = clean_stop(sys%mc%master_comm)
 
      if (.not. bandstructure_mode) then
        ! write restart information.
        if (converged .or. (modulo(iter, sys%outp%restart_write_interval) == 0) &
          .or. iter == max_iter .or. forced_finish) then
          call states_elec_dump(restart_dump, sys%space, sys%st, sys%gr, sys%kpoints, ierr, iter=iter)
          if (ierr /= 0) then
            message(1) = "Unable to write states wavefunctions."
            call messages_warning(1, namespace=sys%namespace)
          end if
        end if
      end if
 
      do what_it = lbound(sys%outp%output_interval, 1), ubound(sys%outp%output_interval, 1)
        if (sys%outp%what_now(what_it, iter)) then
          output_iter = .true.
          exit
        end if
      end do
 
      if (output_iter .and. sys%outp%duringscf) then
        write(dirname,'(a,i4.4)') "unocc.",iter
        if(output_needs_current(sys%outp, states_are_real(sys%st))) then
          call states_elec_allocate_current(sys%st, sys%space, sys%gr)
          call current_calculate(current_calculator, sys%namespace, sys%gr, sys%hm, sys%space, sys%st)
        end if
        call output_all(sys%outp, sys%namespace, sys%space, dirname, sys%gr, sys%ions, iter, sys%st, sys%hm, sys%ks)
        call output_modelmb(sys%outp, sys%namespace, sys%space, dirname, sys%gr, sys%ions, iter, sys%st)
      end if
 
      if (converged .or. forced_finish) exit
 
    end do
 
    if (.not. bandstructure_mode) call restart_end(restart_dump)
 
    if (sys%st%pack_states .and. sys%hm%apply_packed()) then
      call sys%st%unpack()
    end if
 
    if (any(eigens%converged(:) < occ_states(:))) then
      write(message(1),'(a)') 'Some of the occupied states are not fully converged!'
      call messages_warning(1, namespace=sys%namespace)
    end if
 
    safe_deallocate_a(occ_states)
 
    if (.not. converged) then
      write(message(1),'(a)') 'Some of the unoccupied states are not fully converged!'
      call messages_warning(1, namespace=sys%namespace)
    end if
 
    if (sys%space%is_periodic().and. sys%st%nik > sys%st%d%nspin) then
      if (bitand(sys%kpoints%method, kpoints_path) /= 0) then
        call states_elec_write_bandstructure(static_dir, sys%namespace, sys%st%nst, sys%st, &
          sys%ions, sys%gr, sys%kpoints, &
          sys%hm%phase, vec_pot = sys%hm%hm_base%uniform_vector_potential, &
          vec_pot_var = sys%hm%hm_base%vector_potential)
      end if
    end if
 
    if(output_needs_current(sys%outp, states_are_real(sys%st))) then
      call states_elec_allocate_current(sys%st, sys%space, sys%gr)
      call current_calculate(current_calculator, sys%namespace, sys%gr, sys%hm, sys%space, sys%st)
    end if
    call output_all(sys%outp, sys%namespace, sys%space, static_dir, sys%gr, sys%ions, -1, sys%st, sys%hm, sys%ks)
    call output_modelmb(sys%outp, sys%namespace, sys%space, static_dir, sys%gr, sys%ions, -1, sys%st)
 
    call end_()
    pop_sub(unocc_run_legacy)
 
  contains
 
    ! ---------------------------------------------------------
    subroutine init_(mesh, st)
      class(mesh_t),       intent(in)    :: mesh
      type(states_elec_t), intent(inout) :: st
 
      push_sub(unocc_run_legacy.init_)
 
      call messages_obsolete_variable(sys%namespace, "NumberUnoccStates", "ExtraStates")
 
      call states_elec_allocate_wfns(st, mesh, packed=.true.)
 
      ! now the eigensolver stuff
      call eigensolver_init(eigens, sys%namespace, sys%gr, st, sys%mc, sys%space)
 
      if (eigens%es_type == rs_rmmdiis) then
        message(1) = "With the RMMDIIS eigensolver for unocc, you will need to stop the calculation"
        message(2) = "by hand, since the highest states will probably never converge."
        call messages_warning(2, namespace=sys%namespace)
      end if
 
      pop_sub(unocc_run_legacy.init_)
    end subroutine init_
 
 
    ! ---------------------------------------------------------
    subroutine end_()
      push_sub(unocc_run_legacy.end_)
 
      call eigensolver_end(eigens)
 
      pop_sub(unocc_run_legacy.end_)
    end subroutine end_
 
    ! ---------------------------------------------------------
    subroutine write_iter_(namespace, st)
      type(namespace_t),   intent(in) :: namespace
      type(states_elec_t), intent(in) :: st
 
      character(len=50) :: str
 
      push_sub(unocc_run_legacy.write_iter_)
 
      write(str, '(a,i5)') 'Unoccupied states iteration #', iter
      call messages_print_with_emphasis(msg=trim(str), namespace=sys%namespace)
 
      write(message(1),'(a,i6,a,i6)') 'Converged states: ', minval(eigens%converged(1:st%nik))
      call messages_info(1, namespace=namespace)
 
      call states_elec_write_eigenvalues(sys%st%nst, sys%st, sys%space, sys%kpoints, &
        eigens%diff, st_start = showstart, compact = .true., namespace=sys%namespace)
 
      call scf_print_mem_use(namespace)
 
      call messages_print_with_emphasis(namespace=sys%namespace)
 
      pop_sub(unocc_run_legacy.write_iter_)
    end subroutine write_iter_
 
 
  end subroutine unocc_run_legacy
 
 
end module unocc_oct_m
 
!! Local Variables:
!! mode: f90
!! coding: utf-8
!! End: