nanotools.dipole module

Created on 2020-05-11

@author: Vincent Michaud-Rioux

class nanotools.dipole.Dipole(system, energy=NOTHING, solver=NOTHING)

Bases: Base

Dipole class.

Examples:

calc = Dipole.from_totalenergy("nano_scf_out.json")
print(calc.get_dipole_moment())

system

Object containing system related parameters.

Type:

System

energy

Object containing the total energy and its derivatives (force, stress, etc.).

Type:

Energy

solver

Object containing solver related parameters.

Type:

Solver

classmethod from_totalenergy(totalenergy, **kwargs)

Initializes a Dipole object from a TotalEnergy calculator.

get_center_of_charge()

Returns the center of charge.

get_dipole_moment(center=<Quantity([0. 0. 0.], 'angstrom')>)

Returns the dipole moment calculated with respect to center.

get_real_space_density()

Returns a 3D array containing the real space density.