qeview.qe_analyse_PM

class qeview.qe_analyse_PM(dir, name)

Class for analyzing Quantum Espresso (QE) data with a focus on paromagnetic (PM) systems. This class inherits from qe_analyse_base and provides methods to read and analyze density of states (DOS), projected density of states (pDOS), and band structure (BS) data from QE calculations. It also includes methods to plot these data.

__init__(dir, name)

Initialize the QEBase object with the given directory and name.

Methods

__init__(dir, name)	Initialize the QEBase object with the given directory and name.
get_band_structure([bands_filename, qe_dir])	Reads and processes the band structure data from a specified file.
get_crystall_struct([filename, qe_dir])	Reads and processes the crystallographic structure from a specified XML file. Prints: - Unit Cell Volume in cubic Angstroms. - Reciprocal-space vectors in Angstroms^-1 and in units of 2π/alat. - Real-space vectors in Angstroms and in units of alat. - Atomic positions in Cartesian coordinates (in units of alat and Angstroms) and fractional coordinates.
get_full_DOS([filename, qe_dir])	Reads the Density of States (DOS) from a file and stores it in the instance variables:
get_integer_kpath([N_points_direction, ...])	Generates a k-path with integer coordinates for high symmetry points.
get_pDOS([qe_dir])	Reads projected density of states (pDOS) data from files and organizes it by orbital type.
get_qe_kpathBS([points_per_unit, saveQ, ...])	Generate the k-path for band structure calculations and optionally save it to a file.
get_spin_BS(file_path)	Reads spin band structure data from a default qe bands file and returns it as a numpy array.
get_sym_points([filename, qe_dir])	Parses the high symmetry points from a Quantum Espresso input file and calculates their distances and coordinates.
load_wannier(kpath_filename[, kpaths_dir, ...])	Load Wannier data and k-path information.
plot_BS([efrom, eto, efermi, saveQ, ...])	Plots the band structure (BS) of the material with spin-up and spin-down components.
plot_FullDOS([efrom, eto, yto, saveQ, ...])	Plots the Density of States (DOS) for a given energy range.
plot_pDOS([element, efermi, efrom, eto, ...])	Plots the projected Density of States (pDOS) for a given element and energy range.
plot_wannier_BS([efrom, eto, saveQ, ...])	Plots the Wannier band structure.
print_bands_range([band_from, band_to, efermi])	This method prints the Fermi energy and the energy range for each band in the specified range.