nanotools.defect module

Created on 2020-05-11

@author: Vincent Michaud-Rioux

class nanotools.defect.Defect(unitsys, bandgap=None, charges=NOTHING, chemicalpotentials=NOTHING, corrections=None, dielectric=None, efermi=None, formationenergies=None, name='defect', relax: bool = True, transitionlevels=None, site=0, supercell=NOTHING)[source]

Bases: Base

Defect project class.

charges

NDArray List of charged states

Type:: numpy.ndarray

name

string Project name (used to make main directory).

Type:: str

supercell

NDArray Supercell transformation.

Type:: numpy.ndarray

unitsys

TotalEnergy TotalEnergy object describing the unit cell.

Type:: nanotools.totalenergy.TotalEnergy

plot_transition_level_diagram(filename=None, show=True)[source]

Generates a plot of the transition level diagram.

Parameters:

filename (str, optional) – If not None, then the figure is saved to filename.
show (bool, optional) – If True block and show figure. If False, do not show figure.

Returns:

A figure handle.

Return type:

fig (matplotlib.figure.Figure)

nanotools.defect.interp_periodic(avec, farr, pos)[source]

Interp a periodic function discretized on a 3D regular grid.

Parameters:

avec (NDArray) – Lattice vectors (row-vectors).
farr (NDArray) – Function values.
pos (NDArray) – Target positions (Cartesian)

Returns:

Function interpolated at the positions given by pos.

Return type:

NDArray