pyscfad.ml.gto.basis_array

Classes

BasisArray(data, mask_shl, mask_ctr, ls, l_loc)

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

Functions

aoslice_by_atom(basis, natm[, ao_loc, cart])
gaussian_int(n, alpha)
gto_norm(l, expnt)
make_ao_mask(basis, mask_shl, mask_ctr[, cart])
make_bas_env(basis[, ptr])
make_basis_array(basis[, max_number])	Construct a padded array to represent a GTO basis set.
make_loc(basis, natm, key)