/doc/ase/units.rst
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- .. module:: ase.units
- =====
- Units
- =====
- Physical units are defined in the :trac:`ase/units.py` module. Electron volts
- (``eV``) and angstroms (``Ang``) are defined as 1.0.
- Other units are
- ``nm``, ``Bohr``, ``Hartree`` or ``Ha``, ``kJ``, ``kcal``, ``mol``,
- ``Rydberg`` or ``Ry``, ``second``, ``fs`` and ``kB``.
- .. note::
- All constants are taken from the 1986 CODATA_.
- .. _CODATA: http://physics.nist.gov/cuu/Constants/archive1986.html
- Examples:
- >>> from ase.units import *
- >>> 2 * Bohr
- 1.0583545150138329
- >>> 25 * Rydberg
- 340.14244569396635
- >>> 100 * kJ/mol
- 1.0364272141304978
- >>> 300 * kB
- 0.025852157076770025
- >>> 0.1 * fs
- 0.009822693531550318
- >>> print '1 Hartree = '+str(Hartree*mol/kcal)+' kcal/mol'
- =======================
- The ``ase.data`` module
- =======================
- This module defines the following variables: ``atomic_masses``,
- ``atomic_names``, ``chemical_symbols``, ``covalent_radii``,
- ``cpk_colors`` and ``reference_states``. All of these are lists that
- should be indexed with an atomic number:
- >>> from ase.data import atomic_names, atomic_masses
- >>> atomic_names[92]
- 'Uranium'
- >>> atomic_masses[2]
- 4.0026000000000002
- If you don't know the atomic number of some element, then you can look
- it up in the ``atomic_numbers`` dictionary:
- >>> from ase.data import atomic_numbers, covalent_radii
- >>> atomic_numbers['Cu']
- 29
- >>> covalent_radii[29]
- 1.1699999999999999