dscribe.ext module¶

class dscribe.ext.ACSFWrapper(*args, **kwargs)¶

Bases: pybind11_builtins.pybind11_object

Overloaded function.

__init__(self: dscribe.ext.ACSFWrapper, arg0: float, arg1: List[List[float]], arg2: List[float], arg3: List[List[float]], arg4: List[List[float]], arg5: List[int]) -> None
__init__(self: dscribe.ext.ACSFWrapper) -> None

property atomic_numbers¶

create(self: dscribe.ext.ACSFWrapper, arg0: List[List[float]], arg1: List[int], arg2: List[List[float]], arg3: List[List[int]], arg4: List[int]) → List[List[float]]¶

property g3_params¶

property g4_params¶

property g5_params¶

get_g2_params(self: dscribe.ext.ACSFWrapper) → List[List[float]]¶

property n_g2¶

property n_g3¶

property n_g4¶

property n_g5¶

property n_type_pairs¶

property n_types¶

property rcut¶

set_g2_params(self: dscribe.ext.ACSFWrapper, arg0: List[List[float]]) → None ¶

class dscribe.ext.CellList(self: dscribe.ext.CellList, arg0: numpy.ndarray[float64], arg1: float) → None ¶

Bases: pybind11_builtins.pybind11_object

get_neighbours_for_index(self: dscribe.ext.CellList, arg0: int) → CellListResult ¶

get_neighbours_for_position(self: dscribe.ext.CellList, arg0: float, arg1: float, arg2: float) → CellListResult ¶

class dscribe.ext.CellListResult(self: dscribe.ext.CellListResult) → None ¶

Bases: pybind11_builtins.pybind11_object

property distances¶

property distances_squared¶

property indices¶

class dscribe.ext.ExtendedSystem(self: dscribe.ext.ExtendedSystem) → None ¶

Bases: pybind11_builtins.pybind11_object

property atomic_numbers¶

property indices¶

property positions¶

class dscribe.ext.MBTRWrapper(self: dscribe.ext.MBTRWrapper, arg0: Dict[int, int], arg1: int, arg2: List[List[int]]) → None ¶

Bases: pybind11_builtins.pybind11_object

get_k1(self: dscribe.ext.MBTRWrapper, arg0: List[int], arg1: str, arg2: str, arg3: Dict[str, float], arg4: float, arg5: float, arg6: float, arg7: int) → Dict[str, List[float]]¶

get_k2(self: dscribe.ext.MBTRWrapper, arg0: List[int], arg1: List[List[float]], arg2: List[List[int]], arg3: str, arg4: str, arg5: Dict[str, float], arg6: float, arg7: float, arg8: float, arg9: int) → Dict[str, List[float]]¶

get_k2_local(self: dscribe.ext.MBTRWrapper, arg0: List[int], arg1: List[int], arg2: List[List[float]], arg3: List[List[int]], arg4: str, arg5: str, arg6: Dict[str, float], arg7: float, arg8: float, arg9: float, arg10: int) → List[Dict[str, List[float]]]¶

get_k3(self: dscribe.ext.MBTRWrapper, arg0: List[int], arg1: List[List[float]], arg2: List[List[int]], arg3: str, arg4: str, arg5: Dict[str, float], arg6: float, arg7: float, arg8: float, arg9: int) → Dict[str, List[float]]¶

get_k3_local(self: dscribe.ext.MBTRWrapper, arg0: List[int], arg1: List[int], arg2: List[List[float]], arg3: List[List[int]], arg4: str, arg5: str, arg6: Dict[str, float], arg7: float, arg8: float, arg9: float, arg10: int) → List[Dict[str, List[float]]]¶

class dscribe.ext.SOAPGTO(self: dscribe.ext.SOAPGTO, arg0: float, arg1: int, arg2: int, arg3: float, arg4: dict, arg5: bool, arg6: str, arg7: float, arg8: numpy.ndarray[float64], arg9: numpy.ndarray[float64], arg10: numpy.ndarray[int32], arg11: bool) → None ¶

Bases: pybind11_builtins.pybind11_object

create(*args, **kwargs)¶

Overloaded function.

create(self: dscribe.ext.SOAPGTO, arg0: numpy.ndarray[float64], arg1: numpy.ndarray[float64], arg2: numpy.ndarray[int32], arg3: numpy.ndarray[float64]) -> None
create(self: dscribe.ext.SOAPGTO, arg0: numpy.ndarray[float64], arg1: numpy.ndarray[float64], arg2: numpy.ndarray[int32], arg3: numpy.ndarray[float64], arg4: numpy.ndarray[bool], arg5: numpy.ndarray[float64]) -> None
create(self: dscribe.ext.SOAPGTO, arg0: numpy.ndarray[float64], arg1: numpy.ndarray[float64], arg2: numpy.ndarray[int32], arg3: numpy.ndarray[float64], arg4: CellList) -> None

derivatives_analytical(self: dscribe.ext.SOAPGTO, arg0: numpy.ndarray[float64], arg1: numpy.ndarray[float64], arg2: numpy.ndarray[float64], arg3: numpy.ndarray[float64], arg4: numpy.ndarray[float64], arg5: numpy.ndarray[float64], arg6: numpy.ndarray[int32], arg7: numpy.ndarray[float64], arg8: numpy.ndarray[bool], arg9: numpy.ndarray[float64], arg10: numpy.ndarray[int32], arg11: bool) → None ¶

derivatives_numerical(self: dscribe.ext.SOAPGTO, arg0: numpy.ndarray[float64], arg1: numpy.ndarray[float64], arg2: numpy.ndarray[float64], arg3: numpy.ndarray[int32], arg4: numpy.ndarray[float64], arg5: numpy.ndarray[bool], arg6: numpy.ndarray[float64], arg7: numpy.ndarray[int32], arg8: numpy.ndarray[int32], arg9: bool, arg10: bool) → None ¶

class dscribe.ext.SOAPPolynomial(self: dscribe.ext.SOAPPolynomial, arg0: float, arg1: int, arg2: int, arg3: float, arg4: dict, arg5: bool, arg6: str, arg7: float, arg8: numpy.ndarray[float64], arg9: numpy.ndarray[float64], arg10: numpy.ndarray[int32], arg11: bool) → None ¶

Bases: pybind11_builtins.pybind11_object

create(*args, **kwargs)¶

Overloaded function.

create(self: dscribe.ext.SOAPPolynomial, arg0: numpy.ndarray[float64], arg1: numpy.ndarray[float64], arg2: numpy.ndarray[int32], arg3: numpy.ndarray[float64]) -> None
create(self: dscribe.ext.SOAPPolynomial, arg0: numpy.ndarray[float64], arg1: numpy.ndarray[float64], arg2: numpy.ndarray[int32], arg3: numpy.ndarray[float64], arg4: numpy.ndarray[bool], arg5: numpy.ndarray[float64]) -> None
create(self: dscribe.ext.SOAPPolynomial, arg0: numpy.ndarray[float64], arg1: numpy.ndarray[float64], arg2: numpy.ndarray[int32], arg3: numpy.ndarray[float64], arg4: CellList) -> None

derivatives_numerical(self: dscribe.ext.SOAPPolynomial, arg0: numpy.ndarray[float64], arg1: numpy.ndarray[float64], arg2: numpy.ndarray[float64], arg3: numpy.ndarray[int32], arg4: numpy.ndarray[float64], arg5: numpy.ndarray[bool], arg6: numpy.ndarray[float64], arg7: numpy.ndarray[int32], arg8: numpy.ndarray[int32], arg9: bool, arg10: bool) → None ¶

dscribe.ext.extend_system(arg0: numpy.ndarray[float64], arg1: numpy.ndarray[int32], arg2: numpy.ndarray[float64], arg3: numpy.ndarray[bool], arg4: float) → ExtendedSystem ¶: Create a periodically extended system.