EPWpy.utilities.read_QE_xml#

Classes

QE_XML(filename)

Quantum ESPRESSO XML reader compatible with qes:qes-1.0 schema.

class EPWpy.utilities.read_QE_xml.QE_XML(filename)[source]#

Bases: object

Quantum ESPRESSO XML reader compatible with qes:qes-1.0 schema.

get_atomic_positions()[source]#: Return list of (element, [x,y,z]) positions in Bohr (handles namespace mix).

get_eigenvalues()[source]#: Return eigenvalues as a NumPy array (NxNbnd), N = number of k-points, Nbnd = number of bands.

get_kpoints()[source]#: Return all k-points as a NumPy array (fractional coordinates). Handles multiple locations.

get_kpoints_and_eigenvalues()[source]#: Return tuple (kpoints, eigenvalues, occupations) - kpoints: Nx3 array - eigenvalues: NxNbnd array - occupations: NxNbnd array

get_lattice()[source]#: Return 3x3 lattice vectors in Bohr. Robust to namespaced and non-namespaced tags.

get_qe_eigenvalues()[source]#: Parse a Quantum ESPRESSO XML file and return eigenvalues as a NumPy array. :returns: NxNbnd array, N = number of k-points :rtype: eigenvalues

summary()[source]#