shnitsel.units.definitions

Attributes

_charge_unit_scales
_time_unit_scales
_energy_unit_scales
_force_unit_scales
_distance_unit_scales
length
_length_unit_scales
_dipole_unit_scales
_nacs_unit_scales
_socs_unit_scale
_amount_unit_scales
_velocity_unit_scales
__codata_version__
standard_shnitsel_units	Previously used settings for SHARC input:
standard_units_of_formats

Classes

unit_dimensions
charge
time
energy
force
distance
dipole
nacs
socs
amount_units
velocity

Module Contents

class unit_dimensions

length = 'length'

energy = 'energy'

force = 'force'

dipole = 'dipole'

nacs = 'nacs'

time = 'time'

socs = 'socs'

charge = 'charge'

velocity = 'velocity'

class charge

e = 'e'

Coulomb = 'C'

_charge_unit_scales

class time

pico_seconds = 'ps'

femto_seconds = 'fs'

nano_seconds = 'ns'

seconds = 's'

ase_time_units = 'ase_time'

au = 'au'

_time_unit_scales

class energy

Hartree = 'Hartree'

Eh = 'Eh'

eV = 'eV'

keV = 'keV'

J = 'J'

kJ = 'kJ'

kcal = 'kcal'

au = 'au'

_energy_unit_scales

class force

Hartree_per_Bohr = 'Hartree/Bohr'

Eh_per_Bohr = 'Eh/Bohr'

Hartree_per_Angstrom = 'Hartree/Angstrom'

Eh_per_Angstrom = 'Eh/Angstrom'

eV_per_Bohr = 'eV/Bohr'

eV_per_Angstrom = 'eV/Angstrom'

Newton = 'N'

au = 'au'

_force_unit_scales

class distance

Bohr = 'Bohr'

Angstrom = 'Angstrom'

meter = 'meter'

pico_meter = 'pm'

nano_meter = 'nm'

au = 'au'

_distance_unit_scales

length

_length_unit_scales

class dipole

CoulombMeter = 'Cm'

Debye = 'debye'

au = 'au'

_dipole_unit_scales

class nacs

one_per_m = '1/m'

one_per_cm = '1/cm'

one_per_Bohr = '1/Bohr'

au = 'au'

_nacs_unit_scales

class socs

Hartree = 'Hartree'

eV = 'eV'

one_per_cm = '1/cm'

au = 'au'

_socs_unit_scale

class amount_units

mol = 'mol'

_amount_unit_scales

class velocity

au = 'au'

Bohr_per_atu = 'bohr_per_atu'

Bohr_per_fs = 'bohr_per_fs'

meter_per_second = 'meter_per_second'

_velocity_unit_scales: dict[str, float]

__codata_version__ = '2014'

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’},

}

standard_units_of_formats