pyscfad.ml.gto.basis_array.BasisArray#

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

  • data (jax.Array)

  • mask_shl (jax.Array)

  • mask_ctr (jax.Array)

  • mask_data (jax.Array)

  • ls (numpy.ndarray)

  • l_loc (numpy.ndarray)

  • nctr (numpy.int32)