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fix: correct compute_contraction_upper_bond typo #244

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fix: correct compute_contraction_upper_bond typo #244

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2 changes: 1 addition & 1 deletion gbasis/screening.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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
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6 changes: 3 additions & 3 deletions tests/test_screening.py
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Expand Up @@ -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
Expand Down Expand Up @@ -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]])
Expand All @@ -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
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