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[1]lines 1–27
# The tests of lib/hf/ao against PySCF's integrals (lib/hfref): a molecule's# S, H and ERIs by their production members, in Cartesian and in spherical# functions. They live here so that a program that uses lib/hf/ao does not# load the references.from hf.ao import ao_eri, ao_hcore, ao_overlap
from hf.molecule import Molecule, molecule_packs
from hfref.water_631gs_cart import (
water631gs_cart_atoms, water631gs_cart_eri8_cart, water631gs_cart_prims,
water631gs_cart_s_unit, water631gs_cart_shells,
)
from hfref.water_631gs_sph import (
water631gs_sph_atoms, water631gs_sph_eri8_sph, water631gs_sph_prims, water631gs_sph_s_sph,
water631gs_sph_shells, water631gs_sph_t_sph, water631gs_sph_v_sph,
)
test"a molecule's S, H and ERIs are PySCF's, in Cartesian and in spherical functions" {
ao_sph =molecule_packs(water631gs_sph_atoms(), water631gs_sph_shells(), water631gs_sph_prims())
assert_lt(max(abs(ao_overlap(ao_sph) -water631gs_sph_s_sph())), 1.0e-13)
assert_lt(max(abs(ao_hcore(ao_sph) - (water631gs_sph_t_sph() +water631gs_sph_v_sph()))), 1.0e-12)
assert_lt(max(abs(ao_eri(ao_sph) -water631gs_sph_eri8_sph())), 1.0e-12)
ao_cart = Molecule { cart:1, ..molecule_packs(water631gs_cart_atoms(), water631gs_cart_shells(), water631gs_cart_prims()) }
assert_lt(max(abs(ao_overlap(ao_cart) -water631gs_cart_s_unit())), 1.0e-12)
assert_lt(max(abs(ao_eri(ao_cart) -water631gs_cart_eri8_cart())), 1.0e-12)
}
# SPDX-License-Identifier: MIT OR Apache-2.0# SPDX-FileCopyrightText: 2026 The Viv authors