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aiida_quantumespresso.parsers.parse_raw.ph

aiida_quantumespresso.parsers.parse_raw.ph#

A collection of function that are used to parse the output of Quantum Espresso PHonon.

The function that needs to be called from outside is parse_raw_ph_output(). Ideally, the functions should work even without aiida and will return a dictionary with parsed keys.

Module Contents#

Functions#

parse_raw_ph_output(stdout, logs[, tensors, ...])

Parses the raw output of a Quantum ESPRESSO ph.x calculation.

parse_ph_tensor(data)

Parse the xml tensor file of QE v5.0.3 data must be read from the file with the .read() function (avoid

parse_xml_matrices(tagname, target_tags)

Can be used to load the disordered matrices of the QE XML file.

parse_ph_text_output(lines, logs)

Parses the stdout of Quantum ESPRESSO ph.x.

parse_ph_dynmat(data, logs[, lattice_parameter, ...])

Parse frequencies and eigenvectors of a single dynamical matrix.
aiida_quantumespresso.parsers.parse_raw.ph.parse_raw_ph_output(stdout, logs, tensors=None, dynamical_matrices=None)[source]#

Parses the raw output of a Quantum ESPRESSO ph.x calculation.

Parameters:

  • stdout – the content of the stdout file as a string

  • tensors – the content of the tensors.xml file as a string

  • dynamical_matrices – a list of the content of the dynamical matrix files as a string

Returns:

tuple of two dictionaries, with the parsed data and log messages, respectively

aiida_quantumespresso.parsers.parse_raw.ph.parse_ph_tensor(data)[source]#

Parse the xml tensor file of QE v5.0.3 data must be read from the file with the .read() function (avoid readlines)

aiida_quantumespresso.parsers.parse_raw.ph.parse_xml_matrices(tagname, target_tags)[source]#

Can be used to load the disordered matrices of the QE XML file.

aiida_quantumespresso.parsers.parse_raw.ph.parse_ph_text_output(lines, logs)[source]#

Parses the stdout of Quantum ESPRESSO ph.x.

Parameters:

lines – list of strings, the file as read by readlines()

Returns:

dictionary with parsed values

aiida_quantumespresso.parsers.parse_raw.ph.parse_ph_dynmat(data, logs, lattice_parameter=None, also_eigenvectors=False, parse_header=False)[source]#

Parse frequencies and eigenvectors of a single dynamical matrix.

Parameters:

  • data – the text read with the function readlines()

  • lattice_parameter – the lattice_parameter (‘alat’ in QE jargon). If None, q_point is kept in 2pi/a coordinates as in the dynmat file.

  • also_eigenvectors –

    if True, return an additional ‘eigenvectors’ array in output, containing also the eigenvectors. This will be a list of lists, that when converted to a numpy array has 4 indices, with shape Neigenstates x Natoms x 3(xyz) x 2 (re,im) To convert to a complex numpy array, you can use:

    ev = np.array(parsed_data['eigenvectors'])
ev = ev[:,:,:,0] + 1j * ev[:,:,:,1]

  • parse_header – if True, return additional keys in the returned parsed_data dictionary, including information from the header

Returns:

a dictionary with parsed values and units

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