shnitsel.units.definitions
==========================

.. py:module:: shnitsel.units.definitions


Attributes
----------

.. autoapisummary::

   shnitsel.units.definitions._charge_unit_scales
   shnitsel.units.definitions._time_unit_scales
   shnitsel.units.definitions._energy_unit_scales
   shnitsel.units.definitions._force_unit_scales
   shnitsel.units.definitions._distance_unit_scales
   shnitsel.units.definitions.length
   shnitsel.units.definitions._length_unit_scales
   shnitsel.units.definitions._dipole_unit_scales
   shnitsel.units.definitions._nacs_unit_scales
   shnitsel.units.definitions._socs_unit_scale
   shnitsel.units.definitions._amount_unit_scales
   shnitsel.units.definitions._velocity_unit_scales
   shnitsel.units.definitions.__codata_version__
   shnitsel.units.definitions.standard_shnitsel_units
   shnitsel.units.definitions.standard_units_of_formats


Classes
-------

.. autoapisummary::

   shnitsel.units.definitions.unit_dimensions
   shnitsel.units.definitions.charge
   shnitsel.units.definitions.time
   shnitsel.units.definitions.energy
   shnitsel.units.definitions.force
   shnitsel.units.definitions.distance
   shnitsel.units.definitions.dipole
   shnitsel.units.definitions.nacs
   shnitsel.units.definitions.socs
   shnitsel.units.definitions.amount_units
   shnitsel.units.definitions.velocity


Module Contents
---------------

.. py:class:: unit_dimensions

   .. py:attribute:: length
      :value: 'length'



   .. py:attribute:: energy
      :value: 'energy'



   .. py:attribute:: force
      :value: 'force'



   .. py:attribute:: dipole
      :value: 'dipole'



   .. py:attribute:: nacs
      :value: 'nacs'



   .. py:attribute:: time
      :value: 'time'



   .. py:attribute:: socs
      :value: 'socs'



   .. py:attribute:: charge
      :value: 'charge'



   .. py:attribute:: velocity
      :value: 'velocity'



.. py:class:: charge

   .. py:attribute:: e
      :value: 'e'



   .. py:attribute:: Coulomb
      :value: 'C'



.. py:data:: _charge_unit_scales

.. py:class:: time

   .. py:attribute:: pico_seconds
      :value: 'ps'



   .. py:attribute:: femto_seconds
      :value: 'fs'



   .. py:attribute:: nano_seconds
      :value: 'ns'



   .. py:attribute:: seconds
      :value: 's'



   .. py:attribute:: ase_time_units
      :value: 'ase_time'



   .. py:attribute:: au
      :value: 'au'



.. py:data:: _time_unit_scales

.. py:class:: energy

   .. py:attribute:: Hartree
      :value: 'Hartree'



   .. py:attribute:: Eh
      :value: 'Eh'



   .. py:attribute:: eV
      :value: 'eV'



   .. py:attribute:: keV
      :value: 'keV'



   .. py:attribute:: J
      :value: 'J'



   .. py:attribute:: kJ
      :value: 'kJ'



   .. py:attribute:: kcal
      :value: 'kcal'



   .. py:attribute:: au
      :value: 'au'



.. py:data:: _energy_unit_scales

.. py:class:: force

   .. py:attribute:: Hartree_per_Bohr
      :value: 'Hartree/Bohr'



   .. py:attribute:: Eh_per_Bohr
      :value: 'Eh/Bohr'



   .. py:attribute:: Hartree_per_Angstrom
      :value: 'Hartree/Angstrom'



   .. py:attribute:: Eh_per_Angstrom
      :value: 'Eh/Angstrom'



   .. py:attribute:: eV_per_Bohr
      :value: 'eV/Bohr'



   .. py:attribute:: eV_per_Angstrom
      :value: 'eV/Angstrom'



   .. py:attribute:: Newton
      :value: 'N'



   .. py:attribute:: au
      :value: 'au'



.. py:data:: _force_unit_scales

.. py:class:: distance

   .. py:attribute:: Bohr
      :value: 'Bohr'



   .. py:attribute:: Angstrom
      :value: 'Angstrom'



   .. py:attribute:: meter
      :value: 'meter'



   .. py:attribute:: pico_meter
      :value: 'pm'



   .. py:attribute:: nano_meter
      :value: 'nm'



   .. py:attribute:: au
      :value: 'au'



.. py:data:: _distance_unit_scales

.. py:data:: length

.. py:data:: _length_unit_scales

.. py:class:: dipole

   .. py:attribute:: CoulombMeter
      :value: 'Cm'



   .. py:attribute:: Debye
      :value: 'debye'



   .. py:attribute:: au
      :value: 'au'



.. py:data:: _dipole_unit_scales

.. py:class:: nacs

   .. py:attribute:: one_per_m
      :value: '1/m'



   .. py:attribute:: one_per_cm
      :value: '1/cm'



   .. py:attribute:: one_per_Bohr
      :value: '1/Bohr'



   .. py:attribute:: au
      :value: 'au'



.. py:data:: _nacs_unit_scales

.. py:class:: socs

   .. py:attribute:: Hartree
      :value: 'Hartree'



   .. py:attribute:: eV
      :value: 'eV'



   .. py:attribute:: one_per_cm
      :value: '1/cm'



   .. py:attribute:: au
      :value: 'au'



.. py:data:: _socs_unit_scale

.. py:class:: amount_units

   .. py:attribute:: mol
      :value: 'mol'



.. py:data:: _amount_unit_scales

.. py:class:: velocity

   .. py:attribute:: au
      :value: 'au'



   .. py:attribute:: Bohr_per_atu
      :value: 'bohr_per_atu'



   .. py:attribute:: Bohr_per_fs
      :value: 'bohr_per_fs'



   .. py:attribute:: meter_per_second
      :value: 'meter_per_second'



.. py:data:: _velocity_unit_scales
   :type:  dict[str, float]

.. py:data:: __codata_version__
   :value: '2014'


.. py:data:: standard_shnitsel_units

   Previously used settings for SHARC input:
   attrs = {
       'atXYZ': {'long_name': "positions", 'units': 'Bohr', 'unitdim': 'Length'},
       'energy': {'units': 'hartree', 'unitdim': 'Energy'},
       'e_kin': {'units': 'hartree', 'unitdim': 'Energy'},
       'dip_perm': {'long_name': "permanent dipoles", 'units': 'au'},
       'dip_trans': {'long_name': "transition dipoles", 'units': 'au'},
       'sdiag': {'long_name': 'active state (diag)'},
       'astate': {'long_name': 'active state (MCH)'},
       'forces': {'units': 'hartree/bohr', 'unitdim': 'Force'},
       'nacs': {'long_name': "nonadiabatic couplings", 'units': 'au'},
   }

.. py:data:: standard_units_of_formats