unit_system.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 unit_system_oct_m
  use debug_oct_m
  use global_oct_m
  use io_oct_m
  use, intrinsic :: iso_fortran_env
  use messages_oct_m
  use namespace_oct_m
  use parser_oct_m
  use unit_oct_m
  use varinfo_oct_m
 
  implicit none
 
  private
  public ::                  &
    unit_system_t,           &
    unit_system_init,        &
    unit_system_get,         &
    unit_system_from_file
 
  type unit_system_t
    ! Components are public by default
    type(unit_t) :: length
    type(unit_t) :: length_xyz_file
    type(unit_t) :: energy
    type(unit_t) :: time
    type(unit_t) :: velocity
    type(unit_t) :: mass
    type(unit_t) :: force
    type(unit_t) :: acceleration
    type(unit_t) :: polarizability
    type(unit_t) :: hyperpolarizability
  end type unit_system_t
 
  type(unit_system_t), public :: units_inp, units_out
 
  type(unit_t),        public :: unit_one
  type(unit_t),        public :: unit_angstrom
  type(unit_t),        public :: unit_ppm
  type(unit_t),        public :: unit_debye
  type(unit_t),        public :: unit_invcm
  type(unit_t),        public :: unit_susc_ppm_cgs
  type(unit_t),        public :: unit_kelvin
  type(unit_t),        public :: unit_femtosecond
  type(unit_t),        public :: unit_amu
  type(unit_t),        public :: unit_kilobytes
  type(unit_t),        public :: unit_megabytes
  type(unit_t),        public :: unit_gigabytes
  type(unit_t),        public :: unit_eV
  type(unit_t),        public :: unit_GPa
 
  integer, parameter, public :: UNITS_ATOMIC = 0, units_eva = 1, units_fs = 2
 
contains
 
 
  ! ---------------------------------------------------------
  subroutine unit_system_init(namespace)
    type(namespace_t), intent(in) :: namespace
 
    integer :: cc, cinp, cout, xyz_units
 
    push_sub(unit_system_init)
 
    !%Variable Units
    !%Type virtual
    !%Default atomic
    !%Section Execution::Units
    !%Description
    !% (Virtual) These are the units that can be used in the input file.
    !%
    !%Option angstrom        1.8897261328856432
    !%Option pm              0.018897261328856432
    !%Option picometer       0.018897261328856432
    !%Option nm              18.897261328856432
    !%Option nanometer       18.897261328856432
    !%Option ry              0.5
    !%Option rydberg         0.5
    !%Option ev              0.03674932539796232
    !%Option electronvolt    0.03674932539796232
    !%Option invcm           4.5563353e-06
    !%Option kelvin          3.1668105e-06
    !%Option kjoule_mol      0.00038087988
    !%Option kcal_mol        0.0015936014
    !%Option as              0.0413413737896
    !%Option attosecond      0.0413413737896
    !%Option fs              41.3413737896
    !%Option femtosecond     41.3413737896
    !%Option ps              41341.3737896
    !%Option picosecond      41341.3737896
    !%Option c               137.035999139
    !%Option gpa             0.339892967545026635270e-4
    !%End
 
    !%Variable UnitsOutput
    !%Type integer
    !%Default atomic
    !%Section Execution::Units
    !%Description
    !% This variable selects the units that Octopus use for output.
    !%
    !% Atomic units seem to be the preferred system in the atomic and
    !% molecular physics community. Internally, the code works in
    !% atomic units. However, for output, some people like
    !% to use a system based on electron-Volts (eV) for energies
    !% and Angstroms (Å) for length.
    !%
    !% Normally time units are derived from energy and length units,
    !% so it is measured in <math>\hbar</math>/Hartree or
    !% <math>\hbar</math>/eV.
    !%
    !% Warning 1: All files read on input will also be treated using
    !% these units, including XYZ geometry files.
    !%
    !% Warning 2: Some values are treated in their most common units,
    !% for example atomic masses (a.m.u.), electron effective masses
    !% (electron mass), vibrational frequencies
    !% (cm<sup>-1</sup>) or temperatures (Kelvin). The unit of charge is always
    !% the electronic charge <i>e</i>.
    !%
    !%Option atomic        0
    !% Atomic units.
    !%Option ev_angstrom   1
    !% Electronvolts for energy, Angstroms for length, the rest of the
    !% units are derived from these and <math>\hbar=1</math>.
    !%End
 
    if (parse_is_defined(namespace, 'Units') .or. parse_is_defined(namespace, 'Units')) then
      call messages_write("The 'Units' variable is obsolete. Now Octopus always works in atomic", new_line = .true.)
      call messages_write("units. For different units you can use values like 'angstrom', 'eV' ", new_line = .true.)
      call messages_write("and others in the input file.")
      call messages_fatal()
    end if
 
    call messages_obsolete_variable(namespace, 'Units')
    call messages_obsolete_variable(namespace, 'UnitsInput')
 
    cinp = units_atomic
 
    call parse_variable(namespace, 'UnitsOutput', units_atomic, cc)
    if (.not. varinfo_valid_option('Units', cc, is_flag = .true.)) call messages_input_error(namespace, 'UnitsOutput')
    cout = cc
 
    ! TODO(Alex). Issue 884. Default constructors should be used for special units
    ! and pressure conversion should be added
    unit_one%factor = m_one
    unit_one%abbrev = '1'
    unit_one%name   = 'one'
 
    unit_angstrom%factor = p_ang  ! 1 a.u. = 0.529 A
    unit_angstrom%abbrev = "A"
    unit_angstrom%name   = "Angstrom"
 
    unit_ppm%factor = 1e-6_real64
    unit_ppm%abbrev = 'ppm a.u.'
    unit_ppm%name   = 'parts per million'
 
    unit_susc_ppm_cgs%factor = 1e-6_real64/8.9238878e-2_real64
    unit_susc_ppm_cgs%abbrev = 'ppm cgs/mol'
    unit_susc_ppm_cgs%name   = 'magnetic susceptibility parts per million cgs'
 
    unit_debye%factor = m_one/2.5417462_real64
    unit_debye%abbrev = 'Debye'
    unit_debye%name   = 'Debye'
 
    ! this is the factor to convert 1 Ha to hc/cm in energy units
    unit_invcm%factor = m_one/219474.63_real64
    unit_invcm%abbrev = 'cm^-1'
    unit_invcm%name   = 'h times c over centimeters'
 
    unit_kelvin%factor = p_kb
    unit_kelvin%abbrev = 'K'
    unit_kelvin%name   = 'degrees Kelvin'
 
    !atomic mass units
    unit_amu%factor = m_one/5.485799110e-4_real64
    unit_amu%abbrev = 'u'
    unit_amu%name   = '1/12 of the mass of C^12'
 
    unit_femtosecond%factor = 1.0_real64/0.024188843_real64
    unit_femtosecond%abbrev = 'fs'
    unit_femtosecond%name   = 'femtoseconds'
 
    unit_kilobytes%factor = 2.0_real64**10
    unit_kilobytes%abbrev = 'KiB'
    unit_kilobytes%name   = 'kibibytes'
 
    unit_megabytes%factor = 2.0_real64**20
    unit_megabytes%abbrev = 'MiB'
    unit_megabytes%name   = 'mebibytes'
 
    unit_gigabytes%factor = 2.0_real64**30
    unit_gigabytes%abbrev = 'GiB'
    unit_gigabytes%name   = 'gibibytes'
 
    unit_ev%abbrev = "eV"
    unit_ev%name   = "electronvolt"
    unit_ev%factor = m_one/(m_two*p_ry)   ! 1 a.u. = 27.2 eV
 
    unit_gpa%abbrev = "GPa"
    unit_gpa%name   = "gigapascal"
    unit_gpa%factor = 0.339892967545026635270e-4_real64
 
    call unit_system_get(units_inp, cinp)
    call unit_system_get(units_out, cout)
 
    !%Variable UnitsXYZFiles
    !%Type integer
    !%Default angstrom_units
    !%Section Execution::Units
    !%Description
    !% This variable selects in which units I/O of XYZ files should be
    !% performed.
    !%Option bohr_units       0
    !% The XYZ will be assumed to be in Bohr atomic units.
    !%Option angstrom_units   1
    !% XYZ files will be assumed to be always in Angstrom,
    !% independently of the units used by Octopus. This ensures
    !% compatibility with most programs, that assume XYZ files have
    !% coordinates in Angstrom.
    !%End
 
    call parse_variable(namespace, 'UnitsXYZFiles', option__unitsxyzfiles__angstrom_units, xyz_units)
 
    if (.not. varinfo_valid_option('UnitsXYZFiles', xyz_units)) then
      call messages_input_error(namespace, 'UnitsXYZFiles', 'Invalid option')
    end if
 
    select case (xyz_units)
 
    case (option__unitsxyzfiles__bohr_units)
      ! Use units_inp%length for initialization, as units_inp are always in atomic units.
      units_inp%length_xyz_file = units_inp%length
      units_out%length_xyz_file = units_inp%length
 
    case (option__unitsxyzfiles__angstrom_units)
      units_inp%length_xyz_file = unit_angstrom
      units_out%length_xyz_file = unit_angstrom
 
    case default
      assert(.false.)
    end select
 
    pop_sub(unit_system_init)
 
  end subroutine unit_system_init
 
  ! ---------------------------------------------------------
  subroutine unit_system_get(uu, cc)
    type(unit_system_t), intent(out) :: uu
    integer,             intent(in)  :: cc
 
    push_sub(unit_system_get)
 
    select case (cc)
    case (units_atomic)
      call unit_system_init_atomic(uu)
    case (units_eva)
      call unit_system_init_ev_ang(uu)
    case default
      message(1) = "Unknown units in unit_system_get"
      call messages_fatal(1)
    end select
 
    pop_sub(unit_system_get)
  end subroutine unit_system_get
 
 
  ! ---------------------------------------------------------
  ! ---------------------------------------------------------
  subroutine unit_system_init_atomic(uu)
    type(unit_system_t), intent(out) :: uu
 
    push_sub(unit_system_init_atomic)
 
    uu%length%abbrev = "b"
    uu%length%name   = "Bohr"
    uu%length%factor = m_one
 
    uu%energy%abbrev = "H"
    uu%energy%name   = "Hartree"
    uu%energy%factor = m_one
 
    uu%time%abbrev = "hbar/H"
    uu%time%name   = "hbar/Hartree"
    uu%time%factor = m_one/uu%energy%factor
 
    uu%velocity%abbrev = "bH(2pi/h)"
    uu%velocity%name   = "Bohr times Hartree over hbar"
    uu%velocity%factor = m_one
 
    uu%mass%abbrev   = "me"
    uu%mass%name     = "electron mass"
    uu%mass%factor   = m_one
 
    uu%force%abbrev  = "H/b"
    uu%force%name    = "Hartree/Bohr"
    uu%force%factor  = m_one
 
    uu%acceleration%abbrev = "bH(2pi/h)^2"
    uu%acceleration%name   = "Bohr times (Hartree over h bar) squared"
    uu%acceleration%factor = m_one
 
    uu%polarizability%abbrev  = "b^3"
    uu%polarizability%name    = "Bohr^3"
    uu%polarizability%factor  = m_one
    ! By convention, this unit appears more commonly than the
    ! equivalent b^2/H. It does not depend on the dimensionality
    ! of the system, despite analogies to a volume.
 
    uu%hyperpolarizability%abbrev  = "b^5"
    uu%hyperpolarizability%name    = "Bohr^5"
    uu%hyperpolarizability%factor  = m_one
 
    pop_sub(unit_system_init_atomic)
  end subroutine unit_system_init_atomic
 
 
  ! ---------------------------------------------------------
  subroutine unit_system_init_ev_ang(uu)
    type(unit_system_t), intent(out) :: uu
 
    push_sub(unit_system_init_ev_ang)
 
    uu%length%abbrev = "A"
    uu%length%name   = "Angstrom"
    uu%length%factor = p_ang  ! 1 a.u. = 0.529 A
 
    uu%energy%abbrev = "eV"
    uu%energy%name   = "electronvolt"
    uu%energy%factor = m_one/(m_two*p_ry)   ! 1 a.u. = 27.2 eV
 
    uu%time%abbrev = "hbar/eV"
    uu%time%name   = "hbar/electronvolt"
    uu%time%factor = m_one/uu%energy%factor
 
    uu%velocity%abbrev = "A eV/hbar"
    uu%velocity%name   = "Angstrom times electronvolts over hbar"
    uu%velocity%factor = uu%length%factor*uu%energy%factor
 
    uu%mass%abbrev   = "hbar^2/(eV A^2)"
    uu%mass%name     = "hbar^2/(electronvolt * Angstrom^2)"
    uu%mass%factor   = m_one/(uu%energy%factor *  uu%length%factor**2)
 
    uu%force%abbrev  = "eV/A"
    uu%force%name    = "electronvolt/Angstrom"
    uu%force%factor  = uu%energy%factor/uu%length%factor
 
    uu%acceleration%abbrev = "A (eV/hbar)^2"
    uu%acceleration%name   = "Angstrom times (electronvolt over hbar) squared"
    uu%acceleration%factor = uu%length%factor/uu%time%factor**2
 
    uu%polarizability      = uu%length**3
    uu%hyperpolarizability = uu%length**5
 
    pop_sub(unit_system_init_ev_ang)
  end subroutine unit_system_init_ev_ang
 
 
  ! ---------------------------------------------------------
  ! ---------------------------------------------------------
  subroutine unit_system_from_file(uu, fname, namespace, ierr)
    type(unit_system_t), intent(inout) :: uu
    character(len=*),    intent(in)    :: fname
    type(namespace_t),   intent(in)    :: namespace
    integer,             intent(inout) :: ierr
 
    integer            :: iunit, ios
    character(len=256) :: line
 
    push_sub(unit_system_from_file)
 
    iunit = io_open(trim(fname), namespace, action='read', status='old', die=.false.)
    if (iunit == -1) then
      ierr = -2
      pop_sub(unit_system_from_file)
      return
    end if
 
    ierr = 0
    do
      read(iunit, '(a)', iostat = ios) line
      if (ios /= 0) exit
      if (index(line,'[A]') /= 0 .or. index(line,'eV') /= 0) then
        call unit_system_get(uu, units_eva)
        pop_sub(unit_system_from_file)
        return
      else if (index(line,'[b]') /= 0) then
        call unit_system_get(uu, units_atomic)
        pop_sub(unit_system_from_file)
        return
      end if
    end do
 
    ierr = -1
 
    pop_sub(unit_system_from_file)
  end subroutine unit_system_from_file
 
end module unit_system_oct_m
 
!! Local Variables:
!! mode: f90
!! coding: utf-8
!! End: