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.. module:: ase.units
=====
Units
=====
Physical units are defined in the :git:`ase/units.py` module. Electron volts
(``eV``), Ångström (``Ang``), the atomic mass unit and Kelvin are defined as 1.0.
Other units are (amongst others)
``nm``, ``Bohr``, ``Hartree`` or ``Ha``, ``kJ``, ``kcal``, ``mol``,
``Rydberg`` or ``Ry``, ``second``, ``fs`` and ``kB``.
Time is given in units of :math:`\textrm Å \sqrt{\textrm{u} / \textrm{eV}}`. Thus, for example, :math:`1\textrm{ fs} \approx 0.098 \textrm Å \sqrt{\textrm{u} / \textrm{eV}}`, where `\textrm u` is the atomic mass unit.
Prior to ASE 3.21.0, temperatures were often specified as kT in energy
units (eV), effectively using the Boltzmann konstant ``kB``
as a temperature unit. From ASE 3.21.0, the temperatures should be
given in Kelvin.
.. note::
As of version 3.12.0, all constants are taken from the 2014_
version of the CODATA suggestions. Before that, all constants were taken
from the 1986_ version. There is, however, a way to create all units
depending on other versions of CODATA via the :func:`create_units` function
(see Changing the CODATA version).
.. _1986: https://physics.nist.gov/cuu/Constants/archive1986.html
.. _2014: https://arxiv.org/pdf/1507.07956.pdf
Examples:
>>> from ase.units import Bohr,Rydberg,kJ,kB,fs,Hartree,mol,kcal
>>> 2 * Bohr
1.0583544211276823
>>> 25 * Rydberg
340.14232530459054
>>> 100 * kJ/mol
1.036426957471157
>>> 300 * kB
0.02585199101165164
>>> 0.1 * fs
0.009822694788464065
>>> print('1 Hartree =', Hartree * mol / kcal, 'kcal/mol')
1 Hartree = 627.5094738898777 kcal/mol
Changing the CODATA version
---------------------------
If you just require an additional set of units that are based on a different
version of CODATA, you can use the ``create_units(codata_version)`` function.
It supports CODATA versions ``'1986'``, ``'1998'``, ``'2002'``, ``'2006'``,
``'2010'``, ``'2014'``. This function will return a dictionary with key-value
pairs of all the constants defined in the :mod:`ase.units` module, but based on
the CODATA version just selected:
>>> from ase.units import create_units
>>> units = create_units('1986')
>>> print(units['Bohr'])
0.5291772575069165
>>> units = create_units('2014')
>>> print(units['Bohr'])
0.5291772105638411
The dictionary also supports attribute access so it can be used as a drop-in
replacement for the module:
>>> from ase.units import create_units
>>> units = create_units('1986')
>>> units.Bohr
0.5291772575069165
>>> units = create_units('2014')
>>> units.Bohr
0.5291772105638411
.. autofunction:: create_units
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