shnitsel.units

Submodules

• shnitsel.units.conversion
• shnitsel.units.defaults
• shnitsel.units.definitions

Attributes

length
standard_units_of_formats
standard_shnitsel_units	Previously used settings for SHARC input:
convert_length
convert_energy
convert_force
convert_dipole
convert_nacs
convert_socs
convert_time

Classes

time
dipole
energy
force

Package Contents

class time

pico_seconds = 'ps'

femto_seconds = 'fs'

nano_seconds = 'ns'

seconds = 's'

ase_time_units = 'ase_time'

au = 'au'

length

class dipole

CoulombMeter = 'Cm'

Debye = 'debye'

au = 'au'

class energy

Hartree = 'Hartree'

Eh = 'Eh'

eV = 'eV'

keV = 'keV'

J = 'J'

kJ = 'kJ'

kcal = 'kcal'

au = 'au'

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'

standard_units_of_formats

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’},

}

convert_length

convert_energy

convert_force

convert_dipole

convert_nacs

convert_socs

convert_time