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Add screening to point charge and related quantities and tests #219

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64f58ce
Add screening and test to evaluate_stress_tensor
marco-2023 Sep 27, 2025
5d0d622
Set screening of integrals to False by default
marco-2023 Oct 25, 2025
8e6bb37
Add screening and test to evaluate_ehrenfest_force
marco-2023 Sep 27, 2025
72ab5d3
Add screening and test to evaluate_ehrenfest_hessian
marco-2023 Sep 27, 2025
6644798
Add screening and test to evaluate_ehrenfest_hessian
marco-2023 Sep 27, 2025
c4662c4
Set screening default to False and update docstrings
marco-2023 Oct 25, 2025
9e75b41
Add screening to point_charge
marco-2023 Sep 27, 2025
a012b46
Add minor grammar fix to documentation
marco-2023 Oct 26, 2025
047124d
Add screening tests to point_charge
marco-2023 Sep 27, 2025
4f5108c
Add screening tests to angular momentum integrals
marco-2023 Sep 27, 2025
a2dfc21
Simplify density tests parametrization
marco-2023 Oct 26, 2025
2567ff1
Add screening to nuclear_electron_attraction
marco-2023 Sep 28, 2025
2350cfc
Test screening for nuclear_electron_attraction
marco-2023 Oct 26, 2025
508f16b
Fix inconsitency in a comment, simplify tests parametrizations for an…
marco-2023 Oct 26, 2025
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Add screening and test to evaluate_stress_tensor
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@marco-2023
marco-2023 committed Oct 25, 2025
commit 64f58cec244b6b4ed6cdea4714641ff83307d094
26 changes: 25 additions & 1 deletion gbasis/evals/stress_tensor.py
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Original file line number Diff line number Diff line change
@@ -1,4 +1,5 @@
"""Module for computing properties related to the stress tensor."""

from gbasis.evals.density import (
evaluate_density_laplacian,
evaluate_deriv_density,
Expand All @@ -8,7 +9,16 @@


# TODO: need to be tested against reference
def evaluate_stress_tensor(one_density_matrix, basis, points, alpha=1, beta=0, transform=None):
def evaluate_stress_tensor(
one_density_matrix,
basis,
points,
alpha=1,
beta=0,
transform=None,
screen_basis=True,
tol_screen=1e-8,
):
r"""Return the stress tensor evaluated at the given coordinates.

Stress tensor is defined here as:
Expand Down Expand Up @@ -70,6 +80,14 @@ def evaluate_stress_tensor(one_density_matrix, basis, points, alpha=1, beta=0, t
beta : {int, float}
Second parameter of the stress tensor.
Default value is 0.
screen_basis : bool, optional
Whether to screen out points with negligible contributions. Default value is True
(enable screening).
tol_screen : float
Screening tolerance for excluding evaluations. Points with values below this tolerance
will not be evaluated (they will be set to zero). Internal computed quantities that
affect the results below this tolerance will also be ignored to speed up the
evaluation. Default value is 1e-8.

Returns
-------
Expand Down Expand Up @@ -99,6 +117,8 @@ def evaluate_stress_tensor(one_density_matrix, basis, points, alpha=1, beta=0, t
basis,
points,
transform=transform,
screen_basis=screen_basis,
tol_screen=tol_screen,
)
if alpha != 1:
output[i, j] += (1 - alpha) * evaluate_deriv_reduced_density_matrix(
Expand All @@ -108,6 +128,8 @@ def evaluate_stress_tensor(one_density_matrix, basis, points, alpha=1, beta=0, t
basis,
points,
transform=transform,
screen_basis=screen_basis,
tol_screen=tol_screen,
)
if i == j and beta != 0:
output[i, j] -= (
Expand All @@ -118,6 +140,8 @@ def evaluate_stress_tensor(one_density_matrix, basis, points, alpha=1, beta=0, t
basis,
points,
transform=transform,
screen_basis=screen_basis,
tol_screen=tol_screen,
)
)
output[j, i] = output[i, j]
Expand Down
83 changes: 71 additions & 12 deletions tests/test_stress_tensor.py
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Original file line number Diff line number Diff line change
@@ -1,4 +1,5 @@
"""Test gbasis.evals.stress_tensor."""

from gbasis.evals.density import (
evaluate_density_laplacian,
evaluate_deriv_density,
Expand All @@ -15,7 +16,9 @@
from utils import find_datafile, HortonContractions


def test_evaluate_stress_tensor():
@pytest.mark.parametrize("screen_basis", [True, False])
@pytest.mark.parametrize("tol_screen", [1e-8])
def test_evaluate_stress_tensor(screen_basis, tol_screen):
"""Test gbasis.evals.stress_tensor.evaluate_stress_tensor."""
basis_dict = parse_nwchem(find_datafile("data_anorcc.nwchem"))
coords = np.array([[0, 0, 0]])
Expand All @@ -29,10 +32,47 @@ def test_evaluate_stress_tensor():
with pytest.raises(TypeError):
evaluate_stress_tensor(np.identity(40), basis, points, 1, 0j, np.identity(40))

test_a = evaluate_stress_tensor(np.identity(40), basis, points, 0, 0, np.identity(40))
test_b = evaluate_stress_tensor(np.identity(40), basis, points, 1, 0, np.identity(40))
test_c = evaluate_stress_tensor(np.identity(40), basis, points, 1, 2, np.identity(40))
test_d = evaluate_stress_tensor(np.identity(40), basis, points, 0.5, 2, np.identity(40))
test_a = evaluate_stress_tensor(
np.identity(40),
basis,
points,
0,
0,
np.identity(40),
screen_basis=screen_basis,
tol_screen=tol_screen,
)
test_b = evaluate_stress_tensor(
np.identity(40),
basis,
points,
1,
0,
np.identity(40),
screen_basis=screen_basis,
tol_screen=tol_screen,
)
test_c = evaluate_stress_tensor(
np.identity(40),
basis,
points,
1,
2,
np.identity(40),
screen_basis=screen_basis,
tol_screen=tol_screen,
)
test_d = evaluate_stress_tensor(
np.identity(40),
basis,
points,
0.5,
2,
np.identity(40),
screen_basis=screen_basis,
tol_screen=tol_screen,
)
# compute reference without screening
for i in range(3):
for j in range(3):
orders_i = np.array([0, 0, 0])
Expand All @@ -41,10 +81,22 @@ def test_evaluate_stress_tensor():
orders_j[j] += 1

temp1 = evaluate_deriv_reduced_density_matrix(
orders_i, orders_j, np.identity(40), basis, points, np.identity(40)
orders_i,
orders_j,
np.identity(40),
basis,
points,
np.identity(40),
screen_basis=False,
)
temp2 = evaluate_deriv_reduced_density_matrix(
orders_j, orders_i, np.identity(40), basis, points, np.identity(40)
orders_j,
orders_i,
np.identity(40),
basis,
points,
np.identity(40),
screen_basis=False,
)
temp3 = evaluate_deriv_reduced_density_matrix(
orders_i + orders_j,
Expand All @@ -53,6 +105,7 @@ def test_evaluate_stress_tensor():
basis,
points,
np.identity(40),
screen_basis=False,
)
temp4 = evaluate_deriv_reduced_density_matrix(
orders_i + orders_j,
Expand All @@ -61,16 +114,22 @@ def test_evaluate_stress_tensor():
basis,
points,
np.identity(40),
screen_basis=False,
)
if i == j:
temp5 = evaluate_density_laplacian(np.identity(40), basis, points, np.identity(40))
temp5 = evaluate_density_laplacian(
np.identity(40), basis, points, np.identity(40), screen_basis=False
)
else:
temp5 = 0
assert np.allclose(test_a[:, i, j], 0.5 * temp3 + 0.5 * temp4)
assert np.allclose(test_b[:, i, j], -0.5 * temp1 - 0.5 * temp2)
assert np.allclose(test_c[:, i, j], -0.5 * temp1 - 0.5 * temp2 - temp5)
# check that non screened reference matches screened result within tol_screen
assert np.allclose(test_a[:, i, j], 0.5 * temp3 + 0.5 * temp4, atol=tol_screen)
assert np.allclose(test_b[:, i, j], -0.5 * temp1 - 0.5 * temp2, atol=tol_screen)
assert np.allclose(test_c[:, i, j], -0.5 * temp1 - 0.5 * temp2 - temp5, atol=tol_screen)
assert np.allclose(
test_d[:, i, j], -0.25 * temp1 - 0.25 * temp2 + 0.25 * temp3 + 0.25 * temp4 - temp5
test_d[:, i, j],
-0.25 * temp1 - 0.25 * temp2 + 0.25 * temp3 + 0.25 * temp4 - temp5,
atol=tol_screen,
)


Expand Down