nanotools.localdos module

Created on 2020-05-11

@author: Vincent Michaud-Rioux

class nanotools.localdos.LDOSData(energies=None)[source]

Bases: Base

LocalDOS data class.

energies

Energies at which the LDOS is calculated.

Type:: pint.registry.Quantity

class nanotools.localdos.LocalDOS(system, ldos=NOTHING, energy=NOTHING, solver=NOTHING, classname: str = NOTHING)[source]

Bases: Base

LocalDOS class.

Examples:

from nanotools import LocalDOS
import numpy as np
from nanotools.utils import ureg
calc = LocalDOS.from_totalenergy("nano_scf_out.json")
calc.system.kpoint.set_grid([45,45,1])
calc.ldos.energies = [(calc.energy.efermi.m - 0.001)] * ureg.electron_volt
calc.solve()
calc.plot_ldos(filename="ldos.png", show=True)

system

Object containing system related parameters.

Type:: nanotools.system.System

ldos

Object containing the local density of states data.

Type:: nanotools.localdos.LDOSData

energy

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

Type:: nanotools.energy.Energy

solver

Object containing solver related parameters.

Type:: nanotools.solver.Solver

plot_ldos(value=None, index=0, filename=None, show=True)[source]

Generates an isosurface plot of the local density of states.

Parameters:

value (float, optional) – The density level at which to generate the isosurface. If value is not provided (value=None), the function automatically selects a default value based on the maximum LDOS value. Specifically, it sets value to 75% of the maximum LDOS value (values.max().m * 0.75). This default ensures a meaningful isosurface is plotted, avoiding very high or low extremes.
index (int, optional) – Index of the LDOS dataset to be used. Defaults to 0.
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)

solve(input='nano_ldos_in', output='nano_ldos_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.