MullikenBandStructure

class aimstools.bandstructures.mulliken_bandstructure.MullikenBandStructure(outputfile, soc=False)

Bases: aimstools.bandstructures.base.BandStructureBaseClass

Mulliken-projected band structure object.

A mulliken-projected band structure shows the momentum-resolved Mulliken contribution of each atom to the energy.

Variables:spectrum – MullikenSpectrum.

get_spectrum(bandpath=None, reference=None)

plot(axes=None, **kwargs)

Same as plot()

plot_all_angular_momenta(max_l='f', axes=None, colors=[], show_colorbar=True, **kwargs)

Utility function to show contributions of angular momenta (e.g., “s”, “p”, “d” orbitals).

Parameters:max_l (str, optional) – Maximum angular momentum to show. Defaults to “f”.

plot_all_species(axes=None, l='tot', colors=[], show_legend=True, **kwargs)

Utility function to all show species contributions.

Parameters:l (str, optional) – Angular momentum. Defaults to “tot”.

plot_contributions(axes: matplotlib.axes.Axes = None, contributions: list = [], colors: list = [], labels: list = [], **kwargs)

Main function to handle plotting of Mulliken spectra. Supports all keywords of plot().

Contributions should be a list of identifiers that can be interpreted by MullikenSpectrum. They are converted to a list of MullikenContribution.

The following combinations of contribution formats are accepted:

• integers containing atom indices (e.g., [0,1,2,3])
• species symbols (e.g., [“Mo”, “S”])
• symbol groups (e.g., [“MoS”, “CH”])
• tuples specifying an identifier and an angular momentum (e.g., [(“all”, “s”)])
• tuples containing a tuple of atom indices and an angular momentum (e.g., [((0,1,2), “tot”)])

Example

>>> from aimstools.bandstructures import MullikenBandStructure as MBS
>>> bs = MBS("path/to/dir")
>>> bs.plot_contributions(contributions=["F", "CH"], labels=["foo", "bar"], colors=["green", "blue"], mode="scatter")

Parameters:

• contributions (list, optional) – List of contribution identifiers. Defaults to [].
• colors (list, optional) – List of colors. Defaults to [].
• labels (list, optional) – List of labels. Defaults to [].
• mode (str, optional) – Plotting mode, can be “lines”, “scatter”, “majority” or “gradient”. Defaults to “lines”.
• capstyle (str, optional) – Matplotlib linecollection capstyle. Defaults to “round”.
• interpolate (bool, optional) – Interpolate bands and contributions for smoother appearance. Defaults to False.
• interpolation_step (float, optional) – Interpolation step for interpolate. Defaults to 0.01.
• scale_width (bool, optional) – Scale point or line widths by contribution. Defaults to True.
• scale_width_factor (float, optional) – Factor to scale line widths by contribution. Defaults to 2.
• show_legend (bool, optional) – Show legend for labels and colors. Defaults to True.
• legend_linewidth (float, optional) – Legend handle linewidth. Defaults to 1.5.
• legend_frameon (bool, optional) – Show legend frame. Defaults to True.
• legend_fancybox (bool, optional) – Enable bevelled box. Defaults to True.
• legend_borderpad (float, optional) – Pad for legend bordrs. Defaults to 0.4.
• legend_loc (string, optional) – Legend location. Defaults to “upper right”.
• legend_handlelength (float) – Legend handlelength, defaults to 0.4.
• show_colorbar (bool, optional) – Show colorbar. Defaults to False.

Returns:

axes – Axes object.

plot_difference_contribution(con1, con2, axes=None, colors=['blue', 'red'], show_colorbar=True, **kwargs)

Utility function to show difference of two contributions with a color gradient.

plot_majority_contribution(contributions=[], axes=None, colors=[], labels=[], show_colorbar=True, **kwargs)

Utility function to show majority contributions of given list of contributions.

A majority-projection only shows the largest contribution to each k-point and band.

set_spectrum(bandpath=None, reference=None)

Sets MullikenSpectrum for a given bandpath.

Bandpath should be ASE-formatted string, e.g., “GMKG,A”, where the “,” denotes jumps.

spectrum

class aimstools.bandstructures.mulliken_bandstructure.MullikenContribution(symbol, contribution, l)

Bases: object

Container class to hold mulliken-projected atomic contributions to the band structure.

MullikenContribution supports addition and substraction.

Variables:contribution (ndarray) – (natoms, nkpoints, nspins, nstates, 5) array with the last five axes being the angular momenta (tot, s, p, d, f).

con

Short-hand for self.contribution

get_latex_symbol()

Returns latex-formatted symbol string.

l

Angular momentum.

symbol

Formatted symbol of the contribution.

class aimstools.bandstructures.mulliken_bandstructure.MullikenSpectrum(atoms: ase.atoms.Atoms = None, kpoints: numpy.ndarray = None, kpoint_axis: numpy.ndarray = None, eigenvalues: numpy.ndarray = None, occupations: numpy.ndarray = None, contributions: numpy.ndarray = None, label_coords: list = None, kpoint_labels: list = None, jumps: list = None, fermi_level: float = None, reference: str = None, shift: float = None, bandpath: str = None)

Bases: aimstools.bandstructures.utilities.BandSpectrum

Container class for eigenvalue spectrum and mulliken contributions.

Variables:contributions (MullikenContribution) – MullikenContribution.

contributions

get_atom_contribution(index, l='tot')

Returns MullikenContribution of given atom index.

Parameters:

• index (int) – Index of atom.
• l (optional) – Angular momentum. Defaults to “tot”.

get_group_contribution(symbols, l='tot')

Returns sum of MullikenContribution of given list of species.

get_species_contribution(symbol, l='tot')

Returns MullikenContribution of given species symbol.

Parameters:

• symbol (str) – Species symbol, e.g., “C”.
• l (optional) – Angular momentum. Defaults to “tot”.

get_symbol(symbol)

Formats given symbol.