PAOFLOW.inputs.read_QE_xml#

Functions#

parse_qe_data_file_schema(data_controller, fname)

Parse the data-file-schema.xml file produced by Quantum ESPRESSO (≥7.0).

parse_qe_data_file(data_controller, fpath, fname)

Parse the legacy data-file.xml produced by Quantum ESPRESSO (≤6.x).

parse_qe_atomic_proj(data_controller, fname)

Parse the atomic_proj.xml file produced by Quantum ESPRESSO projwfc.x.

Module Contents#

PAOFLOW.inputs.read_QE_xml.parse_qe_data_file_schema(data_controller, fname)[source]#

Parse the data-file-schema.xml file produced by Quantum ESPRESSO (≥7.0).

Parameters:

  • data_controller (DataController) – Object providing data_arrays and data_attributes. Required attributes: verbose.

  • fname (str) – Full path to the data-file-schema.xml file.

Returns:

Populates data_arrays and data_attributes with all structural, electronic, and k-grid information extracted from the XML file.

Return type:

None

PAOFLOW.inputs.read_QE_xml.parse_qe_data_file(data_controller, fpath, fname)[source]#

Parse the legacy data-file.xml produced by Quantum ESPRESSO (≤6.x).

Parameters:

  • data_controller (DataController) – Object providing data_arrays and data_attributes. Required attributes: verbose.

  • fpath (str) – Directory containing the XML file.

  • fname (str) – Name of the XML file (relative to fpath).

Returns:

Populates data_arrays and data_attributes with structural, electronic, and k-grid information extracted from the legacy XML format.

Return type:

None

PAOFLOW.inputs.read_QE_xml.parse_qe_atomic_proj(data_controller, fname)[source]#

Parse the atomic_proj.xml file produced by Quantum ESPRESSO projwfc.x.

Parameters:

  • data_controller (DataController) – Object providing data_arrays and data_attributes. Required attributes: verbose, save_overlaps, qe_version.

  • fname (str) – Full path to the atomic_proj.xml file.

Returns:

Populates data_arrays and data_attributes with projection matrices, overlap matrices, eigenvalues, and k-grid weights.

Return type:

None