diff --git a/gbasis/screening.py b/gbasis/screening.py index 162aec54..22992938 100644 --- a/gbasis/screening.py +++ b/gbasis/screening.py @@ -159,7 +159,7 @@ def compute_primitive_cutoff_radius(c, alpha, angm, deriv_order, tol_screen): return np.sqrt(-(eff_angm / (2 * alpha)) * lambertw(lambert_input_value, k=-1).real) # TODO: Fix this, it fails for some reason, it is needed for screening of 1rdms -def compute_contraction_upper_bond(contractions, deriv_order): +def compute_contraction_upper_bound(contractions, deriv_order): r"""Compute an upper bound for a contraction or its derivatives for any point. The upper bound for a contraction or its Cartesian derivative at any point is given by the diff --git a/tests/test_screening.py b/tests/test_screening.py index 96eef388..01401281 100644 --- a/tests/test_screening.py +++ b/tests/test_screening.py @@ -4,7 +4,7 @@ import pytest from gbasis.parsers import make_contractions, parse_nwchem from gbasis.screening import is_two_index_overlap_screened, compute_primitive_upper_bound -from gbasis.screening import compute_primitive_cutoff_radius, compute_contraction_upper_bond +from gbasis.screening import compute_primitive_cutoff_radius, compute_contraction_upper_bound from gbasis.evals.eval_deriv import _eval_deriv_contractions from gbasis.utils import factorial2 from utils import find_datafile @@ -106,7 +106,7 @@ def compute_primitive_value(r, c, alpha, angm, deriv_order): @pytest.mark.skip(reason="The implementation fails for some reason") @pytest.mark.parametrize("deriv_order", [0, 2]) -def test_compute_contraction_upper_bond(deriv_order): +def test_compute_contraction_upper_bound(deriv_order): """Test the computation of the contraction upper bound.""" atcoord = np.array([[0.0, 0.0, 0.0]]) @@ -118,7 +118,7 @@ def test_compute_contraction_upper_bond(deriv_order): basis = get_atom_contractions_data("O", atcoord) for contractions in basis: - computed_upper_bound = compute_contraction_upper_bond(contractions, deriv_order=deriv_order) + computed_upper_bound = compute_contraction_upper_bound(contractions, deriv_order=deriv_order) alphas = contractions.exps prim_coeffs = contractions.coeffs angmom_comps = contractions.angmom_components_cart