radtools.DOSQE

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

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