ferrodispcalc.compute package

ferrodispcalc.compute package#

Submodules#

ferrodispcalc.compute.backend module#

class ferrodispcalc.compute.backend.ComputeBackend(input, type_map: list[str] = None, prefix: str = None)[source]#

Bases: ABC

abstractmethod get_averaged_structure(select: list[int]) → Atoms[source]#
abstractmethod get_displacement(select: list[int], nl: ndarray) → ndarray[source]#
abstractmethod get_polarization(select: list[int], nl: ndarray) → ndarray[source]#

ferrodispcalc.compute.pybackend module#

class ferrodispcalc.compute.pybackend.PyCompute(input, type_map: list[str] = None, prefix: str = None)[source]#

Bases: ComputeBackend

get_averaged_structure(select: list[int]) → Atoms[source]#
get_displacement(select: list[int], nl: ndarray) → ndarray[source]#
get_polarization(select: ~numpy.ndarray, nl_ba: ~numpy.ndarray, nl_bx: ~numpy.ndarray, born_effective_charge: dict[slice(<class 'str'>, list[float], None)]) → ndarray[source]#

Module contents#

Contents