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radtools.DOSQE#

class radtools.DOSQE(seedname: str, input_folder: str, energy_window=None, efermi=0)[source]#

Analyse the folder with the Quantum Espresso results and store all information.

Parameters:
seednamestr

Seedname for the Quantum Espresso output files.

input_folderstr

Path to the folder with Quantum Espresso output files.

energy_windowtuple, optional

Energy limits, necessary for correct plotting.

Attributes:
seednamestr

Seedname for the Quantum Espresso output files.

energyarray

Energy values of the DOS/PDOS.

k_resolvedbool

Whether DOS is k-resolved.

caseint

Detects case of the DOS calculations.

casenamestr

Human-readable name of the case.

nkpointsint

Number of k points for k resolved DOS. 1 if DOS is not k resolved.

nepointsint

Number of energy points.

filenameslist

List of filenames (without "seedname".pdos_tot).

atomslist

List of atom's types.

Methods:

atom_numbers(atom)

List of atom's numbers for particular atom type.

pdos(atom, wfc[, wfc_numbers, atom_numbers, ...])

Projected density of states for a particular atom.

plot_pdos_tot(output_name[, interactive, ...])

Plot total DOS vs total PDOS.

total_dos([squeeze])

Total density of states.

total_pdos([squeeze])

Total partial density of states.

wfc_numbers(atom, wfc_symbol[, atom_number])

Return list of wave function numbers for particular atom and wave function type.

wfcs(atom[, atom_number])

Return list of wave function symbols for particular atom.

Properties:

atoms

List of atom's types.

case

Detects case of the DOS calculations.

casename

Human-readable name of the case.

filenames

List of filenames (without "seedname".pdos_tot).

k_resolved

Whether DOS is k-resolved.

spin_pol