besmarts.core.array_numpy module¶

besmarts.core.geometry_numpy.py

besmarts.core.array_numpy.b_matrix(pos, internals: Dict[structure_topology, List])[source]¶

besmarts.core.array_numpy.bmatrix(pos, bonds=True, angles=True, torsions=True, outofplanes=True, pairs=True) → dict[source]¶

besmarts.core.array_numpy.bmatrix_angles(pos)[source]¶

besmarts.core.array_numpy.bmatrix_bonds(pos)[source]¶

besmarts.core.array_numpy.bmatrix_dense(valence, N)[source]¶

besmarts.core.array_numpy.bmatrix_ic(pos, jac)[source]¶

besmarts.core.array_numpy.bmatrix_outofplanes(pos)[source]¶

besmarts.core.array_numpy.bmatrix_pairs(pos)[source]¶

besmarts.core.array_numpy.bmatrix_torsions(pos)[source]¶

besmarts.core.array_numpy.dlc_matrix(pos, internals: Dict[structure_topology, List], cutoff=1e-05)[source]¶

besmarts.core.array_numpy.dlcmatrix(gx, B)[source]¶

besmarts.core.array_numpy.dlcmatrix_project_gradients(pos, gx, eps=0.01)[source]¶

besmarts.core.array_numpy.g_matrix(pos, internals: Dict[structure_topology, List])[source]¶

besmarts.core.array_numpy.ginverse(G)[source]¶

besmarts.core.array_numpy.gradient_cartesian_to_internal_array(pos, gx, internals: Dict[structure_topology, List])[source]¶

besmarts.core.array_numpy.gradient_cartesian_to_internal_matrix(pos, gx, internals: Dict[structure_topology, List])[source]¶

besmarts.core.array_numpy.project_gradient(B, H)[source]¶

besmarts.core.array_numpy.project_hessian(B, H)[source]¶

besmarts.core.array_numpy.transform(B)[source]¶

besmarts.core.array_numpy.transform_dlcs(B)[source]¶: just use diag of inv G

besmarts.core.array_numpy.transform_v2(B)[source]¶: just use diag of inv G

besmarts.core.array_numpy.transform_v3(B)[source]¶: just use diag of G