pyscfad.ml.gto.basis_array.BasisArray

class pyscfad.ml.gto.basis_array.BasisArray(data, mask_shl, mask_ctr, mask_data, ls, l_loc, nprim, nctr)

Bases: object

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

The padding slots (where mask_data is False) hold placeholders that enter no integral, and make_bas_env() freezes them, so derivatives with respect to them are exactly zero.

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:

• data (Array)

• mask_shl (Array)

• mask_ctr (Array)

• mask_data (Array)

• ls (numpy.ndarray)

• l_loc (numpy.ndarray)

• nprim (numpy.int32)

• nctr (numpy.int32)