From ebd12130c8d6453bcbe4d80d1f1503e9e8d39950 Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Mon, 29 Apr 2024 22:46:11 +0000
Subject: [PATCH] [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci
---
 gbasis/base.py                                  | 1 +
 gbasis/base_four_symm.py                        | 1 +
 gbasis/base_one.py                              | 1 +
 gbasis/base_two_asymm.py                        | 1 +
 gbasis/base_two_symm.py                         | 1 +
 gbasis/contractions.py                          | 1 +
 gbasis/evals/_deriv.py                          | 5 ++---
 gbasis/evals/density.py                         | 1 +
 gbasis/evals/electrostatic_potential.py         | 9 ++++++---
 gbasis/evals/eval.py                            | 1 +
 gbasis/evals/eval_deriv.py                      | 1 +
 gbasis/evals/stress_tensor.py                   | 1 +
 gbasis/integrals/_diff_operator_int.py          | 1 +
 gbasis/integrals/_moment_int.py                 | 1 +
 gbasis/integrals/_one_elec_int.py               | 1 +
 gbasis/integrals/_two_elec_int.py               | 1 +
 gbasis/integrals/angular_momentum.py            | 1 +
 gbasis/integrals/electron_repulsion.py          | 1 +
 gbasis/integrals/kinetic_energy.py              | 1 +
 gbasis/integrals/libcint.py                     | 2 ++
 gbasis/integrals/moment.py                      | 1 +
 gbasis/integrals/momentum.py                    | 1 +
 gbasis/integrals/nuclear_electron_attraction.py | 1 +
 gbasis/integrals/overlap.py                     | 1 +
 gbasis/integrals/overlap_asymm.py               | 1 +
 gbasis/integrals/point_charge.py                | 1 +
 gbasis/parsers.py                               | 1 +
 gbasis/wrappers.py                              | 1 +
 28 files changed, 35 insertions(+), 6 deletions(-)

diff --git a/gbasis/base.py b/gbasis/base.py
index 6a3ab65c..3e866a61 100644
--- a/gbasis/base.py
+++ b/gbasis/base.py
@@ -1,4 +1,5 @@
 """Base class for arrays that depend on one or more contracted Gaussians."""
+
 import abc
 
 from gbasis.contractions import GeneralizedContractionShell
diff --git a/gbasis/base_four_symm.py b/gbasis/base_four_symm.py
index 28f375a6..6791b876 100644
--- a/gbasis/base_four_symm.py
+++ b/gbasis/base_four_symm.py
@@ -1,4 +1,5 @@
 """Base class for arrays that depend on four contracted Gaussians."""
+
 import abc
 import itertools as it
 
diff --git a/gbasis/base_one.py b/gbasis/base_one.py
index 5da708c3..ce2202b1 100644
--- a/gbasis/base_one.py
+++ b/gbasis/base_one.py
@@ -1,4 +1,5 @@
 """Base class for arrays that depend on one contracted Gaussian."""
+
 import abc
 
 from gbasis.base import BaseGaussianRelatedArray
diff --git a/gbasis/base_two_asymm.py b/gbasis/base_two_asymm.py
index 5d5c2e69..4ca3024e 100644
--- a/gbasis/base_two_asymm.py
+++ b/gbasis/base_two_asymm.py
@@ -1,4 +1,5 @@
 """Base class for arrays that depend on two contracted Gaussians."""
+
 import abc
 
 from gbasis.base import BaseGaussianRelatedArray
diff --git a/gbasis/base_two_symm.py b/gbasis/base_two_symm.py
index 2358a30a..40e0cdeb 100644
--- a/gbasis/base_two_symm.py
+++ b/gbasis/base_two_symm.py
@@ -1,4 +1,5 @@
 """Base class for arrays that depend on two contracted Gaussians."""
+
 import abc
 
 from gbasis.base import BaseGaussianRelatedArray
diff --git a/gbasis/contractions.py b/gbasis/contractions.py
index 51f9ffe6..246cd1ba 100644
--- a/gbasis/contractions.py
+++ b/gbasis/contractions.py
@@ -1,4 +1,5 @@
 """Data class for contractions of Gaussian-type primitives."""
+
 from numbers import Integral
 import numpy as np
 from gbasis.utils import factorial2
diff --git a/gbasis/evals/_deriv.py b/gbasis/evals/_deriv.py
index c357a82b..930fb901 100644
--- a/gbasis/evals/_deriv.py
+++ b/gbasis/evals/_deriv.py
@@ -1,4 +1,5 @@
 """Derivative of a Gaussian Contraction."""
+
 import numpy as np
 from scipy.special import comb, eval_hermite, perm
 
@@ -129,9 +130,7 @@ def _eval_deriv_contractions(coords, orders, center, angmom_comps, alphas, prim_
         # to evaluate multiple orders at the same time. Creating/finding a better function for
         # evaluating the hermite polynomial at different orders (in sequence) may be nice in the
         # future.
-        hermite = np.sum(
-            coeffs * eval_hermite(indices_herm, alphas**0.5 * nonzero_coords), axis=0
-        )
+        hermite = np.sum(coeffs * eval_hermite(indices_herm, alphas**0.5 * nonzero_coords), axis=0)
         hermite = np.prod(hermite, axis=1)
 
         # NOTE: `hermite` now has axis 0 for primitives, 1 for angular momentum vector, and axis 2
diff --git a/gbasis/evals/density.py b/gbasis/evals/density.py
index c0712924..59c069d6 100644
--- a/gbasis/evals/density.py
+++ b/gbasis/evals/density.py
@@ -1,4 +1,5 @@
 """Density Evaluation."""
+
 from gbasis.evals.eval import evaluate_basis
 from gbasis.evals.eval_deriv import evaluate_deriv_basis
 import numpy as np
diff --git a/gbasis/evals/electrostatic_potential.py b/gbasis/evals/electrostatic_potential.py
index d90dd3ca..6a555084 100644
--- a/gbasis/evals/electrostatic_potential.py
+++ b/gbasis/evals/electrostatic_potential.py
@@ -1,4 +1,5 @@
 """Module for computing electrostatic potential integrals."""
+
 from gbasis.integrals.point_charge import point_charge_integral
 import numpy as np
 
@@ -110,9 +111,11 @@ def electrostatic_potential(
     elif isinstance(coord_type, (list, tuple)):
         if (
             sum(
-                cont.num_sph * cont.num_seg_cont
-                if j == "spherical"
-                else cont.num_cart * cont.num_seg_cont
+                (
+                    cont.num_sph * cont.num_seg_cont
+                    if j == "spherical"
+                    else cont.num_cart * cont.num_seg_cont
+                )
                 for cont, j in zip(basis, coord_type)
             )
             != one_density_matrix.shape[0]
diff --git a/gbasis/evals/eval.py b/gbasis/evals/eval.py
index bd14b8d6..e3f47051 100644
--- a/gbasis/evals/eval.py
+++ b/gbasis/evals/eval.py
@@ -1,4 +1,5 @@
 """Functions for evaluating Gaussian contractions."""
+
 from gbasis.base_one import BaseOneIndex
 from gbasis.contractions import GeneralizedContractionShell
 from gbasis.evals._deriv import _eval_deriv_contractions
diff --git a/gbasis/evals/eval_deriv.py b/gbasis/evals/eval_deriv.py
index bda118e0..901d6536 100644
--- a/gbasis/evals/eval_deriv.py
+++ b/gbasis/evals/eval_deriv.py
@@ -1,4 +1,5 @@
 """Functions for evaluating Gaussian primitives."""
+
 from gbasis.base_one import BaseOneIndex
 from gbasis.contractions import GeneralizedContractionShell
 from gbasis.evals._deriv import _eval_deriv_contractions
diff --git a/gbasis/evals/stress_tensor.py b/gbasis/evals/stress_tensor.py
index 61c1eada..07154e0f 100644
--- a/gbasis/evals/stress_tensor.py
+++ b/gbasis/evals/stress_tensor.py
@@ -1,4 +1,5 @@
 """Module for computing properties related to the stress tensor."""
+
 from gbasis.evals.density import (
     evaluate_density_laplacian,
     evaluate_deriv_density,
diff --git a/gbasis/integrals/_diff_operator_int.py b/gbasis/integrals/_diff_operator_int.py
index d590d8bf..83f9a14f 100644
--- a/gbasis/integrals/_diff_operator_int.py
+++ b/gbasis/integrals/_diff_operator_int.py
@@ -1,4 +1,5 @@
 """Integrals over differential operator involving contracted Cartesian Gaussians."""
+
 from gbasis.integrals._moment_int import (
     _cleanup_intermediate_integrals,
     _compute_multipole_moment_integrals_intermediate,
diff --git a/gbasis/integrals/_moment_int.py b/gbasis/integrals/_moment_int.py
index 0fae05a6..a5b31a95 100644
--- a/gbasis/integrals/_moment_int.py
+++ b/gbasis/integrals/_moment_int.py
@@ -1,4 +1,5 @@
 """Multipole moment integrals involving Contracted Cartesian Gaussians."""
+
 import numpy as np
 
 
diff --git a/gbasis/integrals/_one_elec_int.py b/gbasis/integrals/_one_elec_int.py
index 688d7d9d..7a3506a4 100644
--- a/gbasis/integrals/_one_elec_int.py
+++ b/gbasis/integrals/_one_elec_int.py
@@ -1,4 +1,5 @@
 """One-electron integrals involving Contracted Cartesian Gaussians."""
+
 import numpy as np
 from gbasis.utils import factorial2
 
diff --git a/gbasis/integrals/_two_elec_int.py b/gbasis/integrals/_two_elec_int.py
index 6ff2a651..49d4ab14 100644
--- a/gbasis/integrals/_two_elec_int.py
+++ b/gbasis/integrals/_two_elec_int.py
@@ -1,4 +1,5 @@
 """Two-electron integrals involving Contracted Cartesian Gaussians."""
+
 import numpy as np
 from gbasis.utils import factorial2
 
diff --git a/gbasis/integrals/angular_momentum.py b/gbasis/integrals/angular_momentum.py
index eb0c077c..cc0cebd4 100644
--- a/gbasis/integrals/angular_momentum.py
+++ b/gbasis/integrals/angular_momentum.py
@@ -1,4 +1,5 @@
 """Module for evaluating the integral over the angular momentum operator."""
+
 from gbasis.base_two_symm import BaseTwoIndexSymmetric
 from gbasis.contractions import GeneralizedContractionShell
 from gbasis.integrals._diff_operator_int import (
diff --git a/gbasis/integrals/electron_repulsion.py b/gbasis/integrals/electron_repulsion.py
index 8daa8e1a..0718818b 100644
--- a/gbasis/integrals/electron_repulsion.py
+++ b/gbasis/integrals/electron_repulsion.py
@@ -1,4 +1,5 @@
 """Electron-electron repulsion integral."""
+
 from gbasis.base_four_symm import BaseFourIndexSymmetric
 from gbasis.contractions import GeneralizedContractionShell
 from gbasis.integrals._two_elec_int import (
diff --git a/gbasis/integrals/kinetic_energy.py b/gbasis/integrals/kinetic_energy.py
index ac67c263..391c9b80 100644
--- a/gbasis/integrals/kinetic_energy.py
+++ b/gbasis/integrals/kinetic_energy.py
@@ -1,4 +1,5 @@
 """Module for evaluating the kinetic energy integral."""
+
 from gbasis.base_two_symm import BaseTwoIndexSymmetric
 from gbasis.contractions import GeneralizedContractionShell
 from gbasis.integrals._diff_operator_int import _compute_differential_operator_integrals
diff --git a/gbasis/integrals/libcint.py b/gbasis/integrals/libcint.py
index 0df6f947..c6a70082 100644
--- a/gbasis/integrals/libcint.py
+++ b/gbasis/integrals/libcint.py
@@ -193,6 +193,7 @@ def from_param(cls, obj):
 
 class PairData(Structure):
     r"""``libcint`` ``PairData`` class."""
+
     _fields_ = [
         ("rij", c_double * 3),
         ("eij", c_double),
@@ -202,6 +203,7 @@ class PairData(Structure):
 
 class CINTOpt(Structure):
     r"""``libcint`` ``CINTOpt`` class."""
+
     _fields_ = [
         ("index_xyz_array", POINTER(POINTER(c_int))),
         ("non0ctr", POINTER(POINTER(c_int))),
diff --git a/gbasis/integrals/moment.py b/gbasis/integrals/moment.py
index 44ec36ef..e7812559 100644
--- a/gbasis/integrals/moment.py
+++ b/gbasis/integrals/moment.py
@@ -1,4 +1,5 @@
 """Module for computing the moments of a basis set."""
+
 from gbasis.base_two_symm import BaseTwoIndexSymmetric
 from gbasis.contractions import GeneralizedContractionShell
 from gbasis.integrals._moment_int import _compute_multipole_moment_integrals
diff --git a/gbasis/integrals/momentum.py b/gbasis/integrals/momentum.py
index ac4b1dd9..34d1926a 100644
--- a/gbasis/integrals/momentum.py
+++ b/gbasis/integrals/momentum.py
@@ -1,4 +1,5 @@
 """Module for evaluating the integral over the momentum operator."""
+
 from gbasis.base_two_symm import BaseTwoIndexSymmetric
 from gbasis.contractions import GeneralizedContractionShell
 from gbasis.integrals._diff_operator_int import _compute_differential_operator_integrals
diff --git a/gbasis/integrals/nuclear_electron_attraction.py b/gbasis/integrals/nuclear_electron_attraction.py
index a6d139f1..0d66bff5 100644
--- a/gbasis/integrals/nuclear_electron_attraction.py
+++ b/gbasis/integrals/nuclear_electron_attraction.py
@@ -1,4 +1,5 @@
 """Module for computing the nuclear electron attraction."""
+
 from gbasis.integrals.point_charge import point_charge_integral
 import numpy as np
 
diff --git a/gbasis/integrals/overlap.py b/gbasis/integrals/overlap.py
index a420b4f8..c93826a3 100644
--- a/gbasis/integrals/overlap.py
+++ b/gbasis/integrals/overlap.py
@@ -1,4 +1,5 @@
 """Functions for computing overlap of a basis set."""
+
 from gbasis.base_two_symm import BaseTwoIndexSymmetric
 from gbasis.contractions import GeneralizedContractionShell
 from gbasis.integrals._moment_int import _compute_multipole_moment_integrals
diff --git a/gbasis/integrals/overlap_asymm.py b/gbasis/integrals/overlap_asymm.py
index bccb23b3..02042176 100644
--- a/gbasis/integrals/overlap_asymm.py
+++ b/gbasis/integrals/overlap_asymm.py
@@ -1,4 +1,5 @@
 """Functions for computing overlap between two basis sets."""
+
 from gbasis.base_two_asymm import BaseTwoIndexAsymmetric
 from gbasis.integrals.overlap import Overlap
 
diff --git a/gbasis/integrals/point_charge.py b/gbasis/integrals/point_charge.py
index b07dd3ff..8edabfd6 100644
--- a/gbasis/integrals/point_charge.py
+++ b/gbasis/integrals/point_charge.py
@@ -1,4 +1,5 @@
 """Module for computing point charge integrals."""
+
 from gbasis.base_two_symm import BaseTwoIndexSymmetric
 from gbasis.contractions import GeneralizedContractionShell
 from gbasis.integrals._one_elec_int import _compute_one_elec_integrals
diff --git a/gbasis/parsers.py b/gbasis/parsers.py
index 91a0ed23..fb9cc9f5 100644
--- a/gbasis/parsers.py
+++ b/gbasis/parsers.py
@@ -1,4 +1,5 @@
 """Parsers for reading basis set files."""
+
 import re
 
 from gbasis.contractions import GeneralizedContractionShell
diff --git a/gbasis/wrappers.py b/gbasis/wrappers.py
index 833f9a1a..39f00150 100644
--- a/gbasis/wrappers.py
+++ b/gbasis/wrappers.py
@@ -1,4 +1,5 @@
 """Module for interfacing to other quantum chemistry packages."""
+
 from gbasis.contractions import GeneralizedContractionShell
 import numpy as np