main.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 octopus_main_oct_m
  use calc_mode_par_oct_m
  use command_line_oct_m
  use debug_oct_m
  use io_oct_m
  use global_oct_m
  use loct_oct_m
  use messages_oct_m
  use mpi_oct_m
  use namespace_oct_m
  use parser_oct_m
  use profiling_oct_m
  use run_oct_m
  use string_oct_m
  use utils_oct_m
  use varinfo_oct_m
  use walltimer_oct_m
 
  implicit none
 
  private
  public :: octopus_main
 
contains
 
  subroutine octopus_main() bind(c)
    character(len=256) :: config_str
    logical :: silence_progress_bar
    integer :: inp_calc_mode, ierr
    type(block_t) :: blk
 
    call getopt_init(ierr)
    config_str = trim(get_config_opts()) // trim(get_optional_libraries())
    if (ierr == 0) call getopt_octopus(trim(config_str))
    call getopt_end()
 
    call global_init()
 
    call parser_init()
 
    call messages_init()
 
    call walltimer_init()
 
    !%Variable ReportMemory
    !%Type logical
    !%Default no
    !%Section Execution::Debug
    !%Description
    !% If true, after each SCF iteration <tt>Octopus</tt> will print
    !% information about the memory the code is using. The quantity
    !% reported is an approximation to the size of the heap and
    !% generally it is a lower bound to the actual memory <tt>Octopus</tt> is
    !% using.
    !%End
    call parse_variable(global_namespace, 'ReportMemory', .false., conf%report_memory)
 
    !%Variable SilenceProgressBar
    !%Type logical
    !%Default yes
    !%Section Execution
    !%Description
    !% Suppress output of the progress bar, which is useful when <tt>Octopus</tt>
    !% is not attached to an interactive terminal.
    !%End
    call parse_variable(global_namespace, 'SilenceProgressBar', .false., silence_progress_bar)
    show_progress_bar = show_progress_bar.and. .not.silence_progress_bar
 
    ! need to find out calc_mode already here since some of the variables here (e.g.
    ! periodic dimensions) can be different for the subsystems
 
    !%Variable CalculationMode
    !%Type integer
    !%Default gs
    !%Section Calculation Modes
    !%Description
    !% Decides what kind of calculation is to be performed.
    !%Option gs 01
    !% Calculation of the ground state.
    !%Option unocc 02
    !% Calculation of unoccupied/virtual KS states. Can also be used for a non-self-consistent
    !% calculation of states at arbitrary k-points, if <tt>density.obf</tt> from <tt>gs</tt>
    !% is provided in the <tt>restart/gs</tt> directory.
    !%Option td 03
    !% Time-dependent calculation (experimental for periodic systems).
    !%Option go 05
    !% Optimization of the geometry.
    !%Option opt_control 07
    !% Optimal control.
    !%Option em_resp 08
    !% Calculation of the electromagnetic response: electric
    !% polarizabilities and hyperpolarizabilities and magnetic
    !% susceptibilities (experimental for periodic systems).
    !%Option casida 09
    !% Excitations via Casida linear-response TDDFT; for finite systems only.
    !%Option vdw 11
    !% Calculate van der Waals coefficients.
    !%Option vib_modes 12
    !% Calculation of the vibrational modes.
    !%Option one_shot 14
    !% Obsolete. Use <tt>gs</tt> with <tt>MaximumIter = 0</tt> instead.
    !%Option kdotp 15
    !% Calculation of effective masses by <math>\vec{k} \cdot \vec{p}</math> perturbation theory (experimental).
    !%Option dummy 17
    !% This calculation mode does nothing. Useful for debugging, testing and benchmarking.
    !%Option invert_ks 18
    !% Invert the Kohn-Sham equations (experimental).
    !%Option test 19
    !%Option recipe 99
    !% Prints out a tasty recipe.
    !%End
    if (parse_block(global_namespace, 'CalculationMode', blk) == 0) then
      call messages_write('The datasets mode has been deprecated,', new_line = .true.)
      call messages_write('please use several Octopus runs.')
      call messages_fatal()
    end if
 
    call parse_variable(global_namespace, 'CalculationMode', option__calculationmode__gs, inp_calc_mode)
    if (.not. varinfo_valid_option('CalculationMode', inp_calc_mode)) call messages_input_error(global_namespace, 'CalculationMode')
 
    ! Now we can initialize the I/O
    call io_init()
 
    ! now we declare octopus as running
    call messages_switch_status('running')
 
    call profiling_init(global_namespace)
 
    call print_header()
 
    ! now we really start
    call run(global_namespace, inp_calc_mode)
 
    ! wait for all processors to finish
    call mpi_world%barrier()
 
    ! run finished successfully
    call messages_switch_status('finished')
    call io_end()
 
    call profiling_end(global_namespace)
 
    call walltimer_end()
 
    call print_date("Calculation ended on ")
    call print_walltime()
 
    call messages_end()
 
    call parser_end()
 
    call global_end()
 
  contains
 
    subroutine print_walltime()
      integer :: days, hours, min, sec, usec
 
      call loct_gettimeofday(sec, usec)
      call epoch_time_diff(sec, usec)
 
      days  = sec / 86400
      hours = (sec / 3600) - (days * 24)
      min   = (sec / 60) - (days * 1440) - (hours * 60)
      sec   = modulo(sec, 60)
 
      message(2) = ''
      if (days  > 0) write(message(2), '(i3,a)') days, ' days,'
      if (hours > 0 .or. message(2) /= '') then
        write(message(2), '(a,1x,i2.2,a)') trim(message(2)), hours, 'h'
      end if
      if (min   > 0 .or. message(2) /= '') then
        write(message(2), '(a,1x, i2.2,a)') trim(message(2)), min, 'm'
      end if
      write(message(2), '(a,i2.2,a,i3.3,a)') trim(message(2)), sec, '.', usec/1000, 's'
      message(1) = str_center('Walltime: ' // trim(message(2)), 70)
      call messages_info(1)
 
    end subroutine print_walltime
 
  end subroutine octopus_main
end module octopus_main_oct_m
 
!! Local Variables:
!! mode: f90
!! coding: utf-8
!! End: