dscribe package
Subpackages
- dscribe.core package
- Submodules
- dscribe.core.lattice module
- dscribe.core.system module
System
System.from_atoms()
System.get_cell_inverse()
System.get_displacement_tensor()
System.get_distance_matrix()
System.get_distance_matrix_within_radius()
System.get_inverse_distance_matrix()
System.set_cell()
System.set_pbc()
System.set_positions()
System.set_scaled_positions()
System.to_cartesian()
System.to_scaled()
- Module contents
- dscribe.descriptors package
- Submodules
- dscribe.descriptors.acsf module
ACSF
ACSF.create()
ACSF.create_single()
ACSF.g2_params
ACSF.g3_params
ACSF.g4_params
ACSF.g5_params
ACSF.get_number_of_features()
ACSF.r_cut
ACSF.species
ACSF.validate_derivatives_method()
ACSF.validate_g2_params()
ACSF.validate_g3_params()
ACSF.validate_g4_params()
ACSF.validate_g5_params()
ACSF.validate_r_cut()
- dscribe.descriptors.coulombmatrix module
- dscribe.descriptors.descriptor module
Descriptor
Descriptor.create()
Descriptor.create_parallel()
Descriptor.derivatives_parallel()
Descriptor.format_array()
Descriptor.get_number_of_features()
Descriptor.periodic
Descriptor.sparse
Descriptor.validate_atomic_numbers()
Descriptor.validate_cell()
Descriptor.validate_derivatives_method()
Descriptor.validate_pbc()
Descriptor.validate_positions()
Descriptor.validate_species()
- dscribe.descriptors.descriptorglobal module
- dscribe.descriptors.descriptorlocal module
- dscribe.descriptors.descriptormatrix module
- dscribe.descriptors.ewaldsummatrix module
- dscribe.descriptors.lmbtr module
- dscribe.descriptors.mbtr module
- dscribe.descriptors.sinematrix module
- dscribe.descriptors.soap module
SOAP
SOAP.compression
SOAP.create()
SOAP.create_single()
SOAP.derivatives_analytical()
SOAP.derivatives_numerical()
SOAP.get_basis_gto()
SOAP.get_basis_poly()
SOAP.get_cutoff_padding()
SOAP.get_location()
SOAP.get_number_of_features()
SOAP.init_internal_array()
SOAP.init_internal_dev_array()
SOAP.prepare_centers()
SOAP.species
SOAP.validate_derivatives_method()
- dscribe.descriptors.valleoganov module
- Module contents
- dscribe.kernels package
- dscribe.utils package
Submodules
dscribe.ext module
- class dscribe.ext.ACSFWrapper(self: dscribe.ext.ACSFWrapper, arg0: float, arg1: list[list[float]], arg2: list[float], arg3: list[list[float]], arg4: list[list[float]], arg5: list[int], arg6: bool)
Bases:
pybind11_object
- property atomic_numbers
- create(self: dscribe.ext.ACSFWrapper, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: numpy.ndarray[numpy.int32], arg3: numpy.ndarray[numpy.float64], arg4: numpy.ndarray[bool], arg5: numpy.ndarray[numpy.int32]) None
- property g2_params
- property g3_params
- property g4_params
- property g5_params
- get_number_of_features(self: dscribe.ext.ACSFWrapper) int
- property n_g2
- property n_g3
- property n_g4
- property n_g5
- property n_type_pairs
- property n_types
- property r_cut
- class dscribe.ext.CellList(self: dscribe.ext.CellList, arg0: numpy.ndarray[numpy.float64], arg1: float)
Bases:
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)
Bases:
pybind11_object
- property distances
- property distances_squared
- property indices
- class dscribe.ext.CoulombMatrix(self: dscribe.ext.CoulombMatrix, arg0: int, arg1: str, arg2: float, arg3: int)
Bases:
pybind11_object
- create(self: dscribe.ext.CoulombMatrix, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: numpy.ndarray[numpy.int32], arg3: numpy.ndarray[numpy.float64], arg4: numpy.ndarray[bool]) None
- derivatives_numerical(self: dscribe.ext.CoulombMatrix, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: numpy.ndarray[numpy.float64], arg3: numpy.ndarray[numpy.int32], arg4: numpy.ndarray[numpy.float64], arg5: numpy.ndarray[bool], arg6: numpy.ndarray[numpy.int32], arg7: bool) None
- class dscribe.ext.ExtendedSystem(self: dscribe.ext.ExtendedSystem)
Bases:
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]])
Bases:
pybind11_object
- get_k1(self: dscribe.ext.MBTRWrapper, arg0: numpy.ndarray[numpy.float64], arg1: list[int], arg2: str, arg3: str, arg4: dict[str, float], arg5: float, arg6: float, arg7: float, arg8: int) None
- get_k2(self: dscribe.ext.MBTRWrapper, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: bool, arg3: bool, arg4: list[int], arg5: list[list[float]], arg6: list[list[float]], arg7: list[list[int]], arg8: str, arg9: str, arg10: dict[str, float], arg11: float, arg12: float, arg13: float, arg14: int) None
- 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: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: bool, arg3: bool, arg4: list[int], arg5: list[list[float]], arg6: list[list[float]], arg7: list[list[int]], arg8: str, arg9: str, arg10: dict[str, float], arg11: float, arg12: float, arg13: float, arg14: int) None
- class dscribe.ext.SOAPGTO(self: dscribe.ext.SOAPGTO, arg0: float, arg1: int, arg2: int, arg3: float, arg4: dict, arg5: str, arg6: float, arg7: numpy.ndarray[numpy.int32], arg8: numpy.ndarray[numpy.float64], arg9: bool, arg10: str, arg11: numpy.ndarray[numpy.float64], arg12: numpy.ndarray[numpy.float64])
Bases:
pybind11_object
- create(*args, **kwargs)
Overloaded function.
create(self: dscribe.ext.SOAPGTO, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: numpy.ndarray[numpy.int32], arg3: numpy.ndarray[numpy.float64]) -> None
create(self: dscribe.ext.SOAPGTO, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: numpy.ndarray[numpy.int32], arg3: numpy.ndarray[numpy.float64], arg4: numpy.ndarray[bool], arg5: numpy.ndarray[numpy.float64]) -> None
create(self: dscribe.ext.SOAPGTO, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: numpy.ndarray[numpy.int32], arg3: numpy.ndarray[numpy.float64], arg4: CellList) -> None
- derivatives_analytical(self: dscribe.ext.SOAPGTO, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: numpy.ndarray[numpy.float64], arg3: numpy.ndarray[numpy.float64], arg4: numpy.ndarray[numpy.float64], arg5: numpy.ndarray[numpy.float64], arg6: numpy.ndarray[numpy.int32], arg7: numpy.ndarray[numpy.float64], arg8: numpy.ndarray[bool], arg9: numpy.ndarray[numpy.float64], arg10: numpy.ndarray[numpy.int32], arg11: numpy.ndarray[numpy.int32], arg12: bool, arg13: bool) None
- derivatives_numerical(self: dscribe.ext.SOAPGTO, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: numpy.ndarray[numpy.float64], arg3: numpy.ndarray[numpy.int32], arg4: numpy.ndarray[numpy.float64], arg5: numpy.ndarray[bool], arg6: numpy.ndarray[numpy.float64], arg7: numpy.ndarray[numpy.int32], arg8: numpy.ndarray[numpy.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: str, arg6: float, arg7: numpy.ndarray[numpy.int32], arg8: numpy.ndarray[numpy.float64], arg9: bool, arg10: str, arg11: numpy.ndarray[numpy.float64], arg12: numpy.ndarray[numpy.float64])
Bases:
pybind11_object
- create(*args, **kwargs)
Overloaded function.
create(self: dscribe.ext.SOAPPolynomial, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: numpy.ndarray[numpy.int32], arg3: numpy.ndarray[numpy.float64]) -> None
create(self: dscribe.ext.SOAPPolynomial, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: numpy.ndarray[numpy.int32], arg3: numpy.ndarray[numpy.float64], arg4: numpy.ndarray[bool], arg5: numpy.ndarray[numpy.float64]) -> None
create(self: dscribe.ext.SOAPPolynomial, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: numpy.ndarray[numpy.int32], arg3: numpy.ndarray[numpy.float64], arg4: CellList) -> None
- derivatives_numerical(self: dscribe.ext.SOAPPolynomial, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: numpy.ndarray[numpy.float64], arg3: numpy.ndarray[numpy.int32], arg4: numpy.ndarray[numpy.float64], arg5: numpy.ndarray[bool], arg6: numpy.ndarray[numpy.float64], arg7: numpy.ndarray[numpy.int32], arg8: numpy.ndarray[numpy.int32], arg9: bool, arg10: bool) None
- dscribe.ext.extend_system(arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.int32], arg2: numpy.ndarray[numpy.float64], arg3: numpy.ndarray[bool], arg4: float) ExtendedSystem
Create a periodically extended system.
Module contents
Copyright 2019 DScribe developers
Licensed under the Apache License, Version 2.0 (the “License”); you may not use this file except in compliance with the License. You may obtain a copy of the License at
Unless required by applicable law or agreed to in writing, software distributed under the License is distributed on an “AS IS” BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limitations under the License.