# 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