nanotools.mulliken module

Created on 2020-05-11

@author: Vincent Michaud-Rioux

class nanotools.mulliken.Mulliken(system, energy=NOTHING, mulliken=NOTHING, solver=NOTHING, classname: str = NOTHING)[source]

Bases: Base

Mulliken class.

Examples:

from nanotools import Mulliken
import numpy as np
calc = Mulliken.from_totalenergy("nano_scf_out.json")
calc.solve()

system

Object containing system related parameters.

Type:: nanotools.system.System

energy

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

Type:: nanotools.energy.Energy

mulliken

Object containing the Mulliken population data.

Type:: nanotools.mulliken.MullikenData

solver

Object containing solver related parameters.

Type:: nanotools.solver.Solver

solve(input='nano_mul_in', output='nano_mul_out')[source]

Performs a non.self-consistent calculation calling rescuplus.

Parameters:

filename (str) – The object is saved to an input file filename which is read by rescuplus.
output (str) – The results (with various extensions) are moved to files output and the results are loaded to the object.

class nanotools.mulliken.MullikenData(atom_populations=[], orbital_populations=[], orbital_atom=[], orbital_index=[], orbital_l=[], orbital_m=[], orbital_species=[])[source]

Bases: Base

Mulliken class’ data holder.

Args:

Returns: