nanotools.densityofstates module

Created on 2020-05-11

@author: Vincent Michaud-Rioux

class nanotools.densityofstates.DensityOfStates(system, dos=NOTHING, energy=NOTHING, solver=NOTHING, classname: str = NOTHING)[source]

Bases: Base

DensityOfStates class.

Examples:

from nanotools import DensityOfStates as DOS
calc = DOS.from_totalenergy("nano_scf_out.json")
calc.dos.pdos_return = True
calc.system.kpoint.set_grid([10,10,10])
calc.system.pop.set_type("tm")
calc.solve()
fig = calc.plot_dos()
fig.savefig("gaas_dos.png", dpi=600)  # save fig
fig = calc.plot_pdos(sumA=[0,1])
fig.savefig("gaas_pdos.png", dpi=600) # save fig

system

Object containing system related parameters.

Type:: nanotools.system.System

dos

Object containing the density of states.

Type:: nanotools.dos.Dos

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

Generates a plot of the density of states.

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)

plot_pdos(sumA=None, sumL=None, sumM=None, filename=None, show=True)[source]

Generates a plot of the projected density of states.

The projected density of states is computed and plotted on the fly. If several optional inputs are specified, the Cartesian product of all parameters will be shown.

Parameters:

sumA (1D array, optional) – Atom indices. If sumA = [0,1], then both the contributions of atom 1 and 2’s orbitals are computed and plotted.
sumL (1D array, optional) – Orbital angular momentum. If sumL = [0,1,2], then the contributions of s, p and d orbitals respectively are computed and plotted.
sumM (1D array, optional) – z-component of the orbital angular momentum. If sumM = 0, then both the contributions of z=0-orbitals are computed and plotted.
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_dos_in', output='nano_dos_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.