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Add screening to stress tensor module #218

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Add screening to stress tensor module #218

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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
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40 changes: 16 additions & 24 deletions gbasis/evals/density.py
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Original file line number Diff line number Diff line change
Expand Up @@ -69,7 +69,7 @@ def evaluate_density(
points,
transform=None,
threshold=1.0e-8,
screen_basis=True,
screen_basis=False,
tol_screen=1e-8,
):
r"""Return the density of the given basis set at the given points.
Expand Down Expand Up @@ -104,8 +104,7 @@ def evaluate_density(
The absolute value below which negative density values are acceptable. Any negative density
value with an absolute value smaller than this threshold will be set to zero.
screen_basis : bool, optional
Whether to screen out points with negligible contributions. Default value is True
(enable screening).
Whether to screen out points with negligible contributions. Default value is False.
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
Expand Down Expand Up @@ -137,7 +136,7 @@ def evaluate_deriv_reduced_density_matrix(
points,
transform=None,
deriv_type="general",
screen_basis=True,
screen_basis=False,
tol_screen=1e-8,
):
r"""Return the derivative of the first-order reduced density matrix at the given points.
Expand Down Expand Up @@ -192,8 +191,7 @@ def evaluate_deriv_reduced_density_matrix(
and "direct" makes reference to specific implementation of first and second order
derivatives for generalized contraction (_eval_first_second_order_deriv_contractions()).
screen_basis : bool, optional
Whether to screen out points with negligible contributions. Default value is True
(enable screening).
Whether to screen out points with negligible contributions. Default value is False.
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
Expand Down Expand Up @@ -241,7 +239,7 @@ def evaluate_deriv_density(
points,
transform=None,
deriv_type="general",
screen_basis=True,
screen_basis=False,
tol_screen=1e-8,
):
r"""Return the derivative of density of the given transformed basis set at the given points.
Expand Down Expand Up @@ -291,8 +289,7 @@ def evaluate_deriv_density(
and "direct" makes reference to specific implementation of first and second order
derivatives for generalized contraction (_eval_first_second_order_deriv_contractions()).
screen_basis : bool, optional
Whether to screen out points with negligible contributions. Default value is True
(enable screening).
Whether to screen out points with negligible contributions. Default value is False.
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
Expand Down Expand Up @@ -357,7 +354,7 @@ def evaluate_density_gradient(
points,
transform=None,
deriv_type="general",
screen_basis=True,
screen_basis=False,
tol_screen=1e-8,
):
r"""Return the gradient of the density evaluated at the given points.
Expand Down Expand Up @@ -397,8 +394,7 @@ def evaluate_density_gradient(
and "direct" makes reference to specific implementation of first and second order
derivatives for generalized contraction (_eval_first_second_order_deriv_contractions()).
screen_basis : bool, optional
Whether to screen out points with negligible contributions. Default value is True
(enable screening).
Whether to screen out points with negligible contributions. Default value is False.
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
Expand Down Expand Up @@ -448,7 +444,7 @@ def evaluate_density_laplacian(
points,
transform=None,
deriv_type="general",
screen_basis=True,
screen_basis=False,
tol_screen=1e-8,
):
r"""Return the Laplacian of the density evaluated at the given points.
Expand Down Expand Up @@ -486,8 +482,7 @@ def evaluate_density_laplacian(
and "direct" makes reference to specific implementation of first and second order
derivatives for generalized contraction (_eval_first_second_order_deriv_contractions()).
screen_basis : bool, optional
Whether to screen out points with negligible contributions. Default value is True
(enable screening).
Whether to screen out points with negligible contributions. Default value is False.
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
Expand Down Expand Up @@ -565,7 +560,7 @@ def evaluate_density_hessian(
points,
transform=None,
deriv_type="general",
screen_basis=True,
screen_basis=False,
tol_screen=1e-8,
):
r"""Return the Hessian of the density evaluated at the given points.
Expand Down Expand Up @@ -611,8 +606,7 @@ def evaluate_density_hessian(
and "direct" makes reference to specific implementation of first and second order
derivatives for generalized contraction (_eval_first_second_order_deriv_contractions()).
screen_basis : bool, optional
Whether to screen out points with negligible contributions. Default value is True
(enable screening).
Whether to screen out points with negligible contributions. Default value is False.
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
Expand Down Expand Up @@ -719,7 +713,7 @@ def evaluate_posdef_kinetic_energy_density(
transform=None,
deriv_type="general",
threshold=1.0e-8,
screen_basis=True,
screen_basis=False,
tol_screen=1e-8,
):
r"""Return evaluations of positive definite kinetic energy density at the given points.
Expand Down Expand Up @@ -765,8 +759,7 @@ def evaluate_posdef_kinetic_energy_density(
The absolute value below which negative density values are acceptable. Any negative density
value with an absolute value smaller than this threshold will be set to zero.
screen_basis : bool, optional
Whether to screen out points with negligible contributions. Default value is True
(enable screening).
Whether to screen out points with negligible contributions. Default value is False.
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
Expand Down Expand Up @@ -808,7 +801,7 @@ def evaluate_general_kinetic_energy_density(
alpha,
transform=None,
deriv_type="general",
screen_basis=True,
screen_basis=False,
tol_screen=1e-8,
):
r"""Return evaluations of general form of the kinetic energy density at the given points.
Expand Down Expand Up @@ -846,8 +839,7 @@ def evaluate_general_kinetic_energy_density(
and "direct" makes reference to specific implementation of first and second order
derivatives for generalized contraction (_eval_first_second_order_deriv_contractions()).
screen_basis : bool, optional
Whether to screen out points with negligible contributions. Default value is True
(enable screening).
Whether to screen out points with negligible contributions. Default value is False.
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
Expand Down
10 changes: 4 additions & 6 deletions gbasis/evals/eval.py
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Original file line number Diff line number Diff line change
Expand Up @@ -55,7 +55,7 @@ class Eval(BaseOneIndex):
"""

@staticmethod
def construct_array_contraction(contractions, points, screen_basis=True, tol_screen=1e-8):
def construct_array_contraction(contractions, points, screen_basis=False, tol_screen=1e-8):
r"""Return the evaluations of the given contractions at the given coordinates.

Parameters
Expand All @@ -69,8 +69,7 @@ def construct_array_contraction(contractions, points, screen_basis=True, tol_scr
Rows correspond to the points and columns correspond to the :math:`x, y, \text{and} z`
components.
screen_basis : bool, optional
Whether to screen out points with negligible contributions. Default value is True
(enable screening).
Whether to screen out points with negligible contributions. Default value is False.
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
Expand Down Expand Up @@ -145,7 +144,7 @@ def construct_array_contraction(contractions, points, screen_basis=True, tol_scr
return output


def evaluate_basis(basis, points, transform=None, screen_basis=True, tol_screen=1e-8):
def evaluate_basis(basis, points, transform=None, screen_basis=False, tol_screen=1e-8):
r"""Evaluate the basis set in the given coordinate system at the given points.

Parameters
Expand All @@ -164,8 +163,7 @@ def evaluate_basis(basis, points, transform=None, screen_basis=True, tol_screen=
and index 0 of the array for contractions.
Default is no transformation.
screen_basis : bool, optional
Whether to screen out points with negligible contributions. Default value is True
(enable screening).
Whether to screen out points with negligible contributions. Default value is False.
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
Expand Down
8 changes: 4 additions & 4 deletions gbasis/evals/eval_deriv.py
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Original file line number Diff line number Diff line change
Expand Up @@ -58,7 +58,7 @@ class EvalDeriv(BaseOneIndex):

@staticmethod
def construct_array_contraction(
contractions, points, orders, deriv_type="general", screen_basis=True, tol_screen=1e-8
contractions, points, orders, deriv_type="general", screen_basis=False, tol_screen=1e-8
):
r"""Return the array associated with a set of contracted Cartesian Gaussians.

Expand All @@ -82,7 +82,7 @@ def construct_array_contraction(
contraction (_eval_first_second_order_deriv_contractions()).
screen_basis : bool, optional
Whether to screen out points that are too far from the contraction center. Default value
is True (enable screening).
False.
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Copilot AI Oct 25, 2025

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The updated documentation on line 85 is incomplete and grammatically incorrect. It should read 'Default value is False.' to match the documentation pattern used elsewhere in the codebase.

Copilot uses AI. Check for mistakes.
tol_screen : float
Screening tolerance for excluding points. This value, together with the
minimum contraction parameters, determines a cutoff distance. Points
Expand Down Expand Up @@ -177,7 +177,7 @@ def evaluate_deriv_basis(
orders,
transform=None,
deriv_type="general",
screen_basis=True,
screen_basis=False,
tol_screen=1e-8,
):
r"""Evaluate the derivative of the basis set in the given coordinate system at the given points.
Expand Down Expand Up @@ -220,7 +220,7 @@ def evaluate_deriv_basis(
derivatives for generalized contraction (_eval_first_second_order_deriv_contractions()).
screen_basis : bool, optional
Whether to screen out points that are too far from the contractions center to contribute to
the result above the given tolerance. Default value is True (enable screening).
the result above the given tolerance. Default value is False.
tol_screen : float
Screening tolerance for excluding points. This value, together with the
minimum contraction parameters, determines a cutoff distance. Points
Expand Down
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