castep_outputs.parsers.xrd_sf_file_parser#

Parse castep .xrd_sf files.

Functions

Parse castep .xrd_sf file.

Classes

X-Ray Structure Factor computation.

class castep_outputs.parsers.xrd_sf_file_parser.XRDSFFileInfo[source]#

Bases: TypedDict

X-Ray Structure Factor computation.

f_aug: list[complex]#: Structure factor contribution due to the all-electron valence augmentation charge.

f_core: list[complex]#: Structure factor contribution to f_paw due to the (frozen) core electrons.

f_iam: list[complex]#: Indepedent atom model structure factor; electron density formed from superposition of atomic electron densities obtained by numerically solving the Koelling-Harmon equation.

f_paw: list[complex]#: DFT structure factor with all-electron augmentation charge.

f_pp: list[complex]#: DFT structure factor with pseudised (inaccurate) augmentation charge

f_soft: list[complex]#: Structure factor contribution to f_paw due to the soft valence charge (where augmentation charge contribute is removed).

qvec: list[castep_outputs.utilities.datatypes.ThreeVector]#: Reciprocal lattice directions of structure factor calculation.

castep_outputs.parsers.xrd_sf_file_parser.parse_xrd_sf_file(xrd_sf_file)[source]#

castep_outputs.parsers.xrd_sf_file_parser.parse_xrd_sf_file(xrd_sf_file)

Parse castep .xrd_sf file.

castep_outputs.parsers.xrd_sf_file_parser