Add screening to point charge and related quantities and tests

gbasis/evals/density.py

@@ -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.
@@ -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
@@ -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.
@@ -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
@@ -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.
@@ -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
@@ -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.
@@ -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
@@ -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.
@@ -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
@@ -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.
@@ -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
@@ -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.
@@ -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
@@ -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.
@@ -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

gbasis/evals/electrostatic_potential.py

@@ -136,6 +136,7 @@ def electrostatic_potential(
         raise TypeError(
             "`coord_type` must be a list/tuple of the strings 'spherical' or 'cartesian'."
         )
+    # compute Hartree potential (no screening since it is cumulative for all points)
     hartree_potential = point_charge_integral(
         basis, points, -np.ones(points.shape[0]), transform=transform
     )

gbasis/evals/eval.py

@@ -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
@@ -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
@@ -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
@@ -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

gbasis/evals/eval_deriv.py

@@ -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.
 
@@ -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).
+            is False.
         tol_screen : float
             Screening tolerance for excluding points. This value, together with the
             minimum contraction parameters, determines a cutoff distance. Points
@@ -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.
@@ -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