Index

_

__init__() (dscribe.descriptors.acsf.ACSF method) (dscribe.descriptors.coulombmatrix.CoulombMatrix method) (dscribe.descriptors.ewaldsummatrix.EwaldSumMatrix method) (dscribe.descriptors.lmbtr.LMBTR method) (dscribe.descriptors.mbtr.MBTR method) (dscribe.descriptors.sinematrix.SineMatrix method) (dscribe.descriptors.soap.SOAP method) (dscribe.descriptors.valleoganov.ValleOganov method)

A

abc (dscribe.core.lattice.Lattice property) ACSF (class in dscribe.descriptors.acsf) ACSFWrapper (class in dscribe.ext)

atomic_numbers (dscribe.ext.ACSFWrapper property) (dscribe.ext.ExtendedSystem property) AverageKernel (class in dscribe.kernels.averagekernel)

C

CellList (class in dscribe.ext) CellListResult (class in dscribe.ext) check_geometry() (in module dscribe.descriptors.mbtr) check_grid() (in module dscribe.descriptors.mbtr) check_weighting() (in module dscribe.descriptors.mbtr) compression (dscribe.descriptors.soap.SOAP property) CoulombMatrix (class in dscribe.descriptors.coulombmatrix) (class in dscribe.ext) create() (dscribe.descriptors.acsf.ACSF method) (dscribe.descriptors.coulombmatrix.CoulombMatrix method) (dscribe.descriptors.descriptor.Descriptor method) (dscribe.descriptors.ewaldsummatrix.EwaldSumMatrix method) (dscribe.descriptors.lmbtr.LMBTR method) (dscribe.descriptors.mbtr.MBTR method) (dscribe.descriptors.sinematrix.SineMatrix method) (dscribe.descriptors.soap.SOAP method) (dscribe.ext.ACSFWrapper method) (dscribe.ext.CoulombMatrix method) (dscribe.ext.SOAPGTO method) (dscribe.ext.SOAPPolynomial method) (dscribe.kernels.localsimilaritykernel.LocalSimilarityKernel method)

create_parallel() (dscribe.descriptors.descriptor.Descriptor method) create_single() (dscribe.descriptors.acsf.ACSF method) (dscribe.descriptors.coulombmatrix.CoulombMatrix method) (dscribe.descriptors.descriptormatrix.DescriptorMatrix method) (dscribe.descriptors.ewaldsummatrix.EwaldSumMatrix method) (dscribe.descriptors.lmbtr.LMBTR method) (dscribe.descriptors.mbtr.MBTR method) (dscribe.descriptors.soap.SOAP method)

D

derivatives() (dscribe.descriptors.descriptorglobal.DescriptorGlobal method) (dscribe.descriptors.descriptorlocal.DescriptorLocal method) derivatives_analytical() (dscribe.descriptors.mbtr.MBTR method) (dscribe.descriptors.soap.SOAP method) (dscribe.ext.SOAPGTO method) derivatives_numerical() (dscribe.descriptors.coulombmatrix.CoulombMatrix method) (dscribe.descriptors.descriptorglobal.DescriptorGlobal method) (dscribe.descriptors.descriptorlocal.DescriptorLocal method) (dscribe.descriptors.soap.SOAP method) (dscribe.ext.CoulombMatrix method) (dscribe.ext.SOAPGTO method) (dscribe.ext.SOAPPolynomial method) derivatives_parallel() (dscribe.descriptors.descriptor.Descriptor method) derivatives_single() (dscribe.descriptors.descriptorglobal.DescriptorGlobal method) (dscribe.descriptors.descriptorlocal.DescriptorLocal method) Descriptor (class in dscribe.descriptors.descriptor) DescriptorGlobal (class in dscribe.descriptors.descriptorglobal) DescriptorLocal (class in dscribe.descriptors.descriptorlocal) DescriptorMatrix (class in dscribe.descriptors.descriptormatrix) distances (dscribe.ext.CellListResult property) distances_squared (dscribe.ext.CellListResult property) dscribe module dscribe.core module dscribe.core.lattice module dscribe.core.system module dscribe.descriptors module dscribe.descriptors.acsf module dscribe.descriptors.coulombmatrix module dscribe.descriptors.descriptor module

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 dscribe.descriptors.valleoganov module dscribe.ext module dscribe.kernels module dscribe.kernels.averagekernel module dscribe.kernels.localsimilaritykernel module dscribe.kernels.rematchkernel module dscribe.utils module dscribe.utils.dimensionality module dscribe.utils.geometry module dscribe.utils.species module dscribe.utils.stats module

E

EwaldSumMatrix (class in dscribe.descriptors.ewaldsummatrix)

extend_system() (in module dscribe.ext) ExtendedSystem (class in dscribe.ext)

F

format_array() (dscribe.descriptors.descriptor.Descriptor method)

from_atoms() (dscribe.core.system.System static method)

G

g2_params (dscribe.descriptors.acsf.ACSF property) (dscribe.ext.ACSFWrapper property) g3_params (dscribe.descriptors.acsf.ACSF property) (dscribe.ext.ACSFWrapper property) g4_params (dscribe.descriptors.acsf.ACSF property) (dscribe.ext.ACSFWrapper property) g5_params (dscribe.descriptors.acsf.ACSF property) (dscribe.ext.ACSFWrapper property) geometry (dscribe.descriptors.lmbtr.LMBTR property) (dscribe.descriptors.mbtr.MBTR property) get_adjacency_list() (in module dscribe.utils.geometry) get_adjacency_matrix() (in module dscribe.utils.geometry) get_atomic_numbers() (in module dscribe.utils.species) get_basis_gto() (dscribe.descriptors.soap.SOAP method) get_basis_poly() (dscribe.descriptors.soap.SOAP method) get_cartesian_coords() (dscribe.core.lattice.Lattice method) get_cell_inverse() (dscribe.core.system.System method) get_cutoff_padding() (dscribe.descriptors.soap.SOAP method) get_displacement_tensor() (dscribe.core.system.System method) get_distance_matrix() (dscribe.core.system.System method) get_distance_matrix_within_radius() (dscribe.core.system.System method) get_eigenspectrum() (dscribe.descriptors.descriptormatrix.DescriptorMatrix method) get_extended_system() (in module dscribe.utils.geometry) get_fractional_coords() (dscribe.core.lattice.Lattice method) get_global_similarity() (dscribe.kernels.averagekernel.AverageKernel method) (dscribe.kernels.localsimilaritykernel.LocalSimilarityKernel method) (dscribe.kernels.rematchkernel.REMatchKernel method)

get_inverse_distance_matrix() (dscribe.core.system.System method) get_k1() (dscribe.ext.MBTRWrapper method) get_k2() (dscribe.ext.MBTRWrapper method) get_k2_local() (dscribe.ext.MBTRWrapper method) get_k3() (dscribe.ext.MBTRWrapper method) get_k3_local() (dscribe.ext.MBTRWrapper method) get_location() (dscribe.descriptors.lmbtr.LMBTR method) (dscribe.descriptors.mbtr.MBTR method) (dscribe.descriptors.soap.SOAP method) get_matrix() (dscribe.descriptors.descriptormatrix.DescriptorMatrix method) (dscribe.descriptors.ewaldsummatrix.EwaldSumMatrix method) (dscribe.descriptors.sinematrix.SineMatrix method) get_neighbours_for_index() (dscribe.ext.CellList method) get_neighbours_for_position() (dscribe.ext.CellList method) get_number_of_features() (dscribe.descriptors.acsf.ACSF method) (dscribe.descriptors.descriptor.Descriptor method) (dscribe.descriptors.descriptormatrix.DescriptorMatrix method) (dscribe.descriptors.lmbtr.LMBTR method) (dscribe.descriptors.mbtr.MBTR method) (dscribe.descriptors.soap.SOAP method) (dscribe.ext.ACSFWrapper method) get_pairwise_matrix() (dscribe.kernels.localsimilaritykernel.LocalSimilarityKernel method) get_points_in_sphere() (dscribe.core.lattice.Lattice method) grid (dscribe.descriptors.lmbtr.LMBTR property) (dscribe.descriptors.mbtr.MBTR property)

I

indices (dscribe.ext.CellListResult property) (dscribe.ext.ExtendedSystem property) init_derivatives_array() (dscribe.descriptors.descriptorlocal.DescriptorLocal method) init_descriptor_array() (dscribe.descriptors.descriptorlocal.DescriptorLocal method)

init_internal_array() (dscribe.descriptors.soap.SOAP method) init_internal_dev_array() (dscribe.descriptors.soap.SOAP method) inv_matrix (dscribe.core.lattice.Lattice property) is1d() (in module dscribe.utils.dimensionality) is2d() (in module dscribe.utils.dimensionality)

L

Lattice (class in dscribe.core.lattice) lengths (dscribe.core.lattice.Lattice property)

LMBTR (class in dscribe.descriptors.lmbtr) LocalSimilarityKernel (class in dscribe.kernels.localsimilaritykernel)

M

matrix (dscribe.core.lattice.Lattice property) MBTR (class in dscribe.descriptors.mbtr) MBTRWrapper (class in dscribe.ext) module dscribe dscribe.core dscribe.core.lattice dscribe.core.system dscribe.descriptors dscribe.descriptors.acsf dscribe.descriptors.coulombmatrix dscribe.descriptors.descriptor dscribe.descriptors.descriptorglobal dscribe.descriptors.descriptorlocal dscribe.descriptors.descriptormatrix dscribe.descriptors.ewaldsummatrix dscribe.descriptors.lmbtr dscribe.descriptors.mbtr dscribe.descriptors.sinematrix dscribe.descriptors.soap dscribe.descriptors.valleoganov dscribe.ext dscribe.kernels dscribe.kernels.averagekernel dscribe.kernels.localsimilaritykernel dscribe.kernels.rematchkernel dscribe.utils dscribe.utils.dimensionality dscribe.utils.geometry dscribe.utils.species dscribe.utils.stats

N

n_g2 (dscribe.ext.ACSFWrapper property) n_g3 (dscribe.ext.ACSFWrapper property) n_g4 (dscribe.ext.ACSFWrapper property) n_g5 (dscribe.ext.ACSFWrapper property)

n_type_pairs (dscribe.ext.ACSFWrapper property) n_types (dscribe.ext.ACSFWrapper property) normalization (dscribe.descriptors.lmbtr.LMBTR property) (dscribe.descriptors.mbtr.MBTR property)

P

periodic (dscribe.descriptors.descriptor.Descriptor property)

positions (dscribe.ext.ExtendedSystem property) prepare_centers() (dscribe.descriptors.soap.SOAP method)

R

r_cut (dscribe.descriptors.acsf.ACSF property) (dscribe.ext.ACSFWrapper property)

reciprocal_lattice (dscribe.core.lattice.Lattice property) reciprocal_lattice_crystallographic (dscribe.core.lattice.Lattice property) REMatchKernel (class in dscribe.kernels.rematchkernel)

S

set_cell() (dscribe.core.system.System method) set_pbc() (dscribe.core.system.System method) set_positions() (dscribe.core.system.System method) set_scaled_positions() (dscribe.core.system.System method) SineMatrix (class in dscribe.descriptors.sinematrix) SOAP (class in dscribe.descriptors.soap) SOAPGTO (class in dscribe.ext) SOAPPolynomial (class in dscribe.ext) sort() (dscribe.descriptors.descriptormatrix.DescriptorMatrix method)

sort_randomly() (dscribe.descriptors.descriptormatrix.DescriptorMatrix method) sparse (dscribe.descriptors.descriptor.Descriptor property) species (dscribe.descriptors.acsf.ACSF property) (dscribe.descriptors.lmbtr.LMBTR property) (dscribe.descriptors.mbtr.MBTR property) (dscribe.descriptors.soap.SOAP property) symbols_to_numbers() (in module dscribe.utils.species) System (class in dscribe.core.system) system_stats() (in module dscribe.utils.stats)

T

to_cartesian() (dscribe.core.system.System method)

to_scaled() (dscribe.core.system.System method)

U

unflatten() (dscribe.descriptors.descriptormatrix.DescriptorMatrix method)

V

validate_atomic_numbers() (dscribe.descriptors.descriptor.Descriptor method) validate_cell() (dscribe.descriptors.descriptor.Descriptor method) validate_derivatives_method() (dscribe.descriptors.acsf.ACSF method) (dscribe.descriptors.descriptor.Descriptor method) (dscribe.descriptors.descriptorlocal.DescriptorLocal method) (dscribe.descriptors.mbtr.MBTR method) (dscribe.descriptors.soap.SOAP method) validate_g2_params() (dscribe.descriptors.acsf.ACSF method)

validate_g3_params() (dscribe.descriptors.acsf.ACSF method) validate_g4_params() (dscribe.descriptors.acsf.ACSF method) validate_g5_params() (dscribe.descriptors.acsf.ACSF method) validate_pbc() (dscribe.descriptors.descriptor.Descriptor method) validate_positions() (dscribe.descriptors.descriptor.Descriptor method) validate_r_cut() (dscribe.descriptors.acsf.ACSF method) validate_species() (dscribe.descriptors.descriptor.Descriptor method) ValleOganov (class in dscribe.descriptors.valleoganov)

W

weighting (dscribe.descriptors.lmbtr.LMBTR property) (dscribe.descriptors.mbtr.MBTR property)

Z

zero_pad() (dscribe.descriptors.descriptormatrix.DescriptorMatrix method)