nanotools.bandstructure module

Created on 2020-05-11

@author: Vincent Michaud-Rioux

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

Bases: Base

BandStructure class.

Examples:

from nanotools.bandstructure import BandStructure as BS
calc = BS.from_totalenergy("nano_scf_out.json")
calc.solve()
fig = calc.plot_bs() # plot results
fig.savefig("gaas_bs.png", dpi=600) # save fig

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

solver

Object containing solver related parameters.

Type:: nanotools.solver.Solver

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

Generates a plot of the band structure.

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)

solve(input='nano_bs_in', output='nano_bs_out')[source]

Perform a 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.

nanotools.bandstructure.plot_bs_driver(energy, hamiltonian, kpoint, weights=None, filename=None, show=True)[source]

Generates a plot of the band structure.

Parameters:

energy (Energy) – Energy object containing the eigenvalues.
hamiltonian (Hamiltonian) – Hamiltonian object containing the spin treatment level.
kpoint (Kpoint) – Kpoint object containing the high-symmetry points, k-point coordinates and indices.
weights (NDArray, optional) – Array of weights, commensurate with energy.eigenvalues. If weights is not None, then bands have a width varying between 0 and .1 eV modulated by weights. This is used to plot spectral functions among other things.
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)