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()
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

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.