castep_outputs.parsers.parse_fmt_files

castep_outputs.parsers.parse_fmt_files#

Parse the following castep outputs.

  • .elf_fmt

  • .chdiff_fmt

  • .pot_fmt

  • .den_fmt

Functions

parse_chdiff_fmt_file(chdiff_file)

Parse castep .chdiff_fmt file.

parse_den_fmt_file(den_file)

Parse castep .den_fmt file.

parse_elf_fmt_file(elf_file)

Parse castep .elf_fmt file.

parse_pot_fmt_file(pot_file)

Parse castep .pot_fmt file.

Classes

ChDiffFileInfo

Charge difference information.

DenFileInfo

Charge density information.

ElfFileInfo

Electron localisation function information.

PotFileInfo

Potential information.
class castep_outputs.parsers.parse_fmt_files.ChDiffFileInfo[source]#

Bases: TypedDict

Charge difference information.

charge: tuple[float, ...]#

Difference between charge density and superposition of atomic densities.

q: list[tuple[int, int, int]]#

\(q\)-point sample.

class castep_outputs.parsers.parse_fmt_files.DenFileInfo[source]#

Bases: TypedDict

Charge density information.

charge: tuple[float, ...]#

Charge density at point.

q: list[tuple[int, int, int]]#

\(q\)-point sample.

class castep_outputs.parsers.parse_fmt_files.ElfFileInfo[source]#

Bases: TypedDict

Electron localisation function information.

chi: tuple[float, ...]#

Electron localisation function

chi_alpha: tuple[float, ...]#

Spin-split alpha channel localisation

chi_beta: tuple[float, ...]#

Spin-split beta channel localisation

q: list[tuple[int, int, int]]#

\(q\)-point sample.

class castep_outputs.parsers.parse_fmt_files.PotFileInfo[source]#

Bases: TypedDict

Potential information.

pot: tuple[float, ...]#

Charge density at point.

q: list[tuple[int, int, int]]#

\(q\)-point sample.

castep_outputs.parsers.parse_fmt_files.parse_chdiff_fmt_file(chdiff_file)[source]#

Parse castep .chdiff_fmt file.

Parameters:

chdiff_file (TextIO) – Open handle to file to parse.

Returns:

Parsed info.

Return type:

ChDiffFileInfo

castep_outputs.parsers.parse_fmt_files.parse_den_fmt_file(den_file)[source]#

Parse castep .den_fmt file.

Parameters:

den_file (TextIO) – Open handle to file to parse.

Returns:

Parsed info.

Return type:

DenFileInfo

castep_outputs.parsers.parse_fmt_files.parse_elf_fmt_file(elf_file)[source]#

Parse castep .elf_fmt file.

Parameters:

elf_file (TextIO) – Open handle to file to parse.

Returns:

Parsed info.

Return type:

ElfFileInfo

castep_outputs.parsers.parse_fmt_files.parse_pot_fmt_file(pot_file)[source]#

Parse castep .pot_fmt file.

Parameters:

pot_file (TextIO) – Open handle to file to parse.

Returns:

Parsed info.

Return type:

PotFileInfo

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