pyscfad.ml.gto.basis_array.BasisArray#

class pyscfad.ml.gto.basis_array.BasisArray(data, mask_shl, mask_ctr, ls, l_loc)[source]#

Bases: object

Basis set stored in an array, padded to make each element type have the same numbers of shells, primitives and contractions.

Methods

aoslice_by_atom(natm[, ao_loc, cart])

make_ao_mask(mask_shl, mask_ctr[, cart])

make_bas_env([ptr])

make_loc(natm, key)

nao_nr([cart])

Number of atomic orbitals per element (non-relativistic).
Parameters: