matmethods.feff.workflows package¶
Submodules¶
matmethods.feff.workflows.eels module¶
-
matmethods.feff.workflows.eels.get_wf_eels(absorbing_atom, structure=None, spectrum_type=u'ELNES', edge=u'K', radius=10.0, beam_energy=100, beam_direction=None, collection_angle=1, convergence_angle=1, user_eels_settings=None, user_tag_settings=None, feff_cmd=u'feff', db_file=None, metadata=None, use_primitive=False, feff_input_set=None)¶ Returns FEFF ELNES/EXELFS spectroscopy workflow.
- Args:
absorbing_atom (str): absorbing atom symbol structure (Structure): input structure. If None and mp_id is provided, the corresponding
structure will be fetched from the Materials Project db.spectrum_type (str): ELNES or EXELFS edge (str): absorption edge. K, L1, L2, L3 radius (float): cluster radius in angstroms. Ignored for reciprocal space calculations beam_energy (float): the incident beam energy in keV beam_direction (list): incident beam direction. Default is none ==> the spectrum will be
averaged over all directions.collection_angle (float): collection angle in mrad convergence_angle (float): convergence angle in mrad user_eels_settings (dict): override default eels settings. user_tag_settings (dict): override other general feff default tag settings. feff_cmd (str): path to the feff binary db_file (str): path to the db file. metadata (dict): meta data use_primitive (bool): convert the structure to primitive form. This helps to
reduce the number of fireworks in the workflow if the absorbing atoms is specified by its atomic symbol.feff_input_set (FeffDictSet)
- Returns:
- Workflow
matmethods.feff.workflows.xas module¶
-
matmethods.feff.workflows.xas.get_wf_xas(absorbing_atom, structure, spectrum_type=u'XANES', edge=u'K', radius=10.0, feff_input_set=None, feff_cmd=u'feff', db_file=None, metadata=None, user_tag_settings=None, use_primitive=False)¶ Returns FEFF XANES/EXAFS spectroscopy workflow.
- Args:
- absorbing_atom (str/int): absorbing atom symbol or site index. If the symbol is given,
- then the returned workflow will have fireworks for each absorbing site with the same symbol.
structure (Structure): input structure spectrum_type (str): XANES or EXAFS edge (str): absorption edge. Example: K, L1, L2, L3 radius (float): cluster radius in angstroms. Ignored for K space calculations feff_input_set (FeffDictSet): the input set for the FEFF run feff_cmd (str): path to the feff binary db_file (str): path to the db file. metadata (dict): meta data user_tag_settings (dict): override feff default tag settings use_primitive (bool): convert the structure to primitive form. This helps to
reduce the number of fireworks in the workflow if the absorbing atom is specified by its atomic symbol.- Returns:
- Workflow