ChargeDifference

class hubbard.plot.ChargeDifference(HH, ext_geom=None, realspace=False, **kwargs)[source]

Bases: hubbard.plot.plot.GeometryPlot

Plot the total charge compared to the neutral atom charge in each site for the HH object

\((\langle n_{\uparrow}\rangle+\langle n_{\downarrow}\rangle)- (Z - 5)\) Where \(Z\) is the atomic number

Parameters

  • HH (hubbard.HubbardHamiltonian) – mean-field Hubbard Hamiltonian

  • ext_geom (sisl.Geometry, optional) – usually sp2 carbon-like systems are saturated with Hydrogen atoms, that don’t play a role in the Hubbard Hamiltonian. If ext_geom is passed it plots the full sp2 carbon system otherwise it only uses the geometry associated to the hubbard.HubbardHamiltonian (carbon backbone)

  • realspace (bool, optional) – if True it plots the charge difference in a realspace grid. In other case it will be plotted as Mulliken populations If True either a sisl.SuperCell (sc kwarg) or the z kwarg to slice the real space grid at the desired z coordinate needs to be passed

Methods

__init__(HH[, ext_geom, realspace])

add_colorbar(layer[, pos, size])

Add figure colorbar

annotate([sites, size])

Annotate the site indices in the pi-network

close()

Close figure

get_colorbar_xticks()

get_colorbar_yticks()

legend(**kwargs)

Add legend to figure.

savefig(fn)

Save figure to external file

set_axes([bdx])

set_colorbar_xlabel(label[, fontsize])

set_colorbar_xticklabels([labels, fontsize])

set_colorbar_xticks(ticks)

set_colorbar_ylabel(label[, fontsize])

set_colorbar_yticklabels([labels, fontsize])

set_colorbar_yticks(ticks)

set_title(title[, fontsize])

Set figure title

set_xlabel(label[, fontsize])

Set label for the x-axis

set_xlim(xmin, xmax)

Set maximum and minimum x-axis values

set_ylabel(label[, fontsize])

Set label for the y-axis

set_ylim(ymin, ymax)

Set maximum and minimum y-axis values
add_colorbar(layer, pos='right', size='5%')

Add figure colorbar

Parameters

  • layer (matplotlib.cm.ScalarMappable) – i.e., AxesImage, ContourSet, etc. described by this colorbar

  • pos (str, optional) – position of the colorbar with respect to axes

  • size (str, optional) – size of the colorbar in %

annotate(sites=[], size=6)

Annotate the site indices in the pi-network

Parameters

  • sites (array_like, optional) – specify sites to be annotated in figure

  • size (int, optional) – font size for the annotation

close()

Close figure

get_colorbar_xticks()
get_colorbar_yticks()
legend(**kwargs)

Add legend to figure. It takes into account possible repeated labels and show them once

savefig(fn)

Save figure to external file

Parameters

fn (str) – external file name to save plot

See also

matplotlib.pyplot.savefig

set_axes(bdx=2)
set_colorbar_xlabel(label, fontsize=20)
set_colorbar_xticklabels(labels=None, fontsize=20)
set_colorbar_xticks(ticks)
set_colorbar_ylabel(label, fontsize=20)
set_colorbar_yticklabels(labels=None, fontsize=20)
set_colorbar_yticks(ticks)
set_title(title, fontsize=16)

Set figure title

Parameters

  • title (str) – figure title

  • fontsize (int, optional) – title fontsize, defaults to 16

set_xlabel(label, fontsize=16)

Set label for the x-axis

Parameters

  • label (str) – label for the x-axis

  • fontsize (int, optional) – label fontsize

set_xlim(xmin, xmax)

Set maximum and minimum x-axis values

Parameters

  • xmin (float) – minimum value to show in the x-axis

  • xmax (float) – maximum value to show in the x-axis

set_ylabel(label, fontsize=16)

Set label for the y-axis

Parameters

  • label (str) – label for the y-axis

  • fontsize (int, optional) – label fontsize

set_ylim(ymin, ymax)

Set maximum and minimum y-axis values

Parameters

  • ymin (float) – minimum value to show in the y-axis

  • ymax (float) – maximum value to show in the y-axis