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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

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
 

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

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

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

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

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

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

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]

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

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

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,

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,

gbasis/integrals/_moment_int.py

@@ -1,4 +1,5 @@
 """Multipole moment integrals involving Contracted Cartesian Gaussians."""
+
 import numpy as np
 
 

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
 

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
 

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 (

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 (

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

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))),

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

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

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
 

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

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
 

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

gbasis/parsers.py

@@ -1,4 +1,5 @@
 """Parsers for reading basis set files."""
+
 import re
 
 from gbasis.contractions import GeneralizedContractionShell

gbasis/wrappers.py

@@ -1,4 +1,5 @@
 """Module for interfacing to other quantum chemistry packages."""
+
 from gbasis.contractions import GeneralizedContractionShell
 import numpy as np
 

tests/test_angular_momentum.py

@@ -1,4 +1,5 @@
 """Test gbasis.integrals.angular_momentum."""
+
 from gbasis.contractions import GeneralizedContractionShell
 from gbasis.integrals._diff_operator_int import (
  _compute_differential_operator_integrals_intermediate,

tests/test_base.py

@@ -1,4 +1,5 @@
 """Test gbasis.base.BaseGuassianRelatedArray."""
+
 from gbasis.base import BaseGaussianRelatedArray
 from gbasis.contractions import GeneralizedContractionShell
 import numpy as np

tests/test_base_four_symm.py

@@ -1,4 +1,5 @@
 """Test gbasis.base_four_symmetric."""
+
 from gbasis.base_four_symm import BaseFourIndexSymmetric
 from gbasis.contractions import GeneralizedContractionShell
 from gbasis.spherical import generate_transformation

tests/test_base_one.py

@@ -1,4 +1,5 @@
 """Test gbasis.base_one."""
+
 from gbasis.base_one import BaseOneIndex
 from gbasis.contractions import GeneralizedContractionShell
 from gbasis.spherical import generate_transformation

tests/test_base_two_asymm.py

@@ -1,4 +1,5 @@
 """Test gbasis.base_two_asymm."""
+
 from gbasis.base_two_asymm import BaseTwoIndexAsymmetric
 from gbasis.contractions import GeneralizedContractionShell
 from gbasis.spherical import generate_transformation

tests/test_base_two_symm.py

@@ -1,4 +1,5 @@
 """Test gbasis.base_two_symm."""
+
 from gbasis.base_two_asymm import BaseTwoIndexAsymmetric
 from gbasis.base_two_symm import BaseTwoIndexSymmetric
 from gbasis.contractions import GeneralizedContractionShell

tests/test_contractions.py

@@ -1,4 +1,5 @@
 """Test gbasis.contractions."""
+
 from gbasis.contractions import GeneralizedContractionShell
 import numpy as np
 import pytest

tests/test_density.py

@@ -1,4 +1,5 @@
 """Test gbasis.evals.density."""
+
 from gbasis.evals.density import (
  evaluate_density,
  evaluate_density_gradient,

tests/test_density_direct.py

@@ -1,4 +1,5 @@
 """Test gbasis.evals.density."""
+
 from gbasis.evals.density import (
  evaluate_density,
  evaluate_density_gradient,

tests/test_deriv.py

@@ -1,4 +1,5 @@
 """Test gbasis.evals._deriv."""
+
 import itertools as it
 
 from gbasis.evals._deriv import _eval_deriv_contractions

tests/test_diff_operator_int.py

@@ -1,4 +1,5 @@
 """Test gbasis.integrals._diff_operator_int."""
+
 import itertools as it
 
 from gbasis.integrals._diff_operator_int import _compute_differential_operator_integrals

tests/test_electron_repulsion.py

@@ -1,4 +1,5 @@
 """Test gbasis.integrals.electron_repulsion."""
+
 from gbasis.contractions import GeneralizedContractionShell
 from gbasis.integrals._two_elec_int import (
  _compute_two_elec_integrals,

tests/test_electrostatic_potential.py

@@ -1,4 +1,5 @@
 """Tests for gbasis.evals.electrostatic_potential."""
+
 from gbasis.evals.electrostatic_potential import electrostatic_potential
 from gbasis.parsers import make_contractions, parse_nwchem
 import numpy as np

tests/test_eval.py

@@ -1,4 +1,5 @@
 """Test gbasis.evals.eval."""
+
 from gbasis.contractions import GeneralizedContractionShell
 from gbasis.evals._deriv import _eval_deriv_contractions
 from gbasis.evals.eval import Eval, evaluate_basis

tests/test_eval_deriv.py

@@ -1,4 +1,5 @@
 """Test gbasis.evals.evaluate_deriv."""
+
 import itertools as it
 
 from gbasis.contractions import GeneralizedContractionShell

tests/test_kinetic_energy.py

@@ -1,4 +1,5 @@
 """Test gbasis.integrals.kinetic_energy."""
+
 from gbasis.contractions import GeneralizedContractionShell
 from gbasis.integrals._diff_operator_int import _compute_differential_operator_integrals
 from gbasis.integrals.kinetic_energy import kinetic_energy_integral, KineticEnergyIntegral

tests/test_moment.py

@@ -1,4 +1,5 @@
 """Test gbasis.integrals.moment."""
+
 from gbasis.contractions import GeneralizedContractionShell
 from gbasis.integrals._moment_int import _compute_multipole_moment_integrals
 from gbasis.integrals.moment import Moment, moment_integral

tests/test_moment_int.py

@@ -1,4 +1,5 @@
 """Test gbasis.integrals._moment_int."""
+
 import itertools as it
 
 from gbasis.integrals._moment_int import _compute_multipole_moment_integrals

tests/test_momentum.py

@@ -1,4 +1,5 @@
 """Test gbasis.integrals.momentum."""
+
 from gbasis.contractions import GeneralizedContractionShell
 from gbasis.integrals._diff_operator_int import _compute_differential_operator_integrals
 from gbasis.integrals.momentum import momentum_integral, MomentumIntegral

tests/test_nuclear_electron_attraction.py

@@ -1,4 +1,5 @@
 """Test gbasis.integrals.nuclear_electron_attraction."""
+
 from gbasis.integrals.nuclear_electron_attraction import nuclear_electron_attraction_integral
 from gbasis.integrals.point_charge import point_charge_integral
 from gbasis.parsers import make_contractions, parse_nwchem

tests/test_one_elec_int.py

@@ -1,4 +1,5 @@
 """Test gbasis.integrals._one_elec_int."""
+
 from gbasis.contractions import GeneralizedContractionShell
 from gbasis.integrals._one_elec_int import _compute_one_elec_integrals
 import numpy as np

tests/test_overlap.py

@@ -1,4 +1,5 @@
 """Test gbasis.integrals.overlap."""
+
 from gbasis.contractions import GeneralizedContractionShell
 from gbasis.integrals._moment_int import _compute_multipole_moment_integrals
 from gbasis.integrals.overlap import Overlap, overlap_integral

tests/test_overlap_asymm.py

@@ -1,4 +1,5 @@
 """Test gbasis.integrals.overlap_asymm."""
+
 from gbasis.integrals.overlap import overlap_integral
 from gbasis.integrals.overlap_asymm import overlap_integral_asymmetric
 from gbasis.parsers import make_contractions, parse_nwchem

tests/test_parsers.py

@@ -1,4 +1,5 @@
 """Test gbasis.parsers."""
+
 from gbasis.parsers import make_contractions, parse_gbs, parse_nwchem
 import numpy as np
 import pytest

tests/test_point_charge.py

@@ -1,4 +1,5 @@
 """Test gbasis.integrals.point_charge."""
+
 from gbasis.contractions import GeneralizedContractionShell
 from gbasis.integrals.point_charge import point_charge_integral, PointChargeIntegral
 from gbasis.parsers import make_contractions, parse_nwchem

tests/test_spherical.py

@@ -1,4 +1,5 @@
 """Test gbasis.spherical."""
+
 import itertools as it
 
 from gbasis.spherical import (

tests/test_stress_tensor.py

@@ -1,4 +1,5 @@
 """Test gbasis.evals.stress_tensor."""
+
 from gbasis.evals.density import (
  evaluate_density_laplacian,
  evaluate_deriv_density,

tests/test_two_elec_int.py

@@ -1,4 +1,5 @@
 """Test gbasis.integrals._two_elec_int."""
+
 from gbasis.integrals._two_elec_int import (
  _compute_two_elec_integrals,
  _compute_two_elec_integrals_angmom_zero,

tests/test_wrappers.py

@@ -1,4 +1,5 @@
 """Test gbasis.wrapper."""
+
 from gbasis.contractions import GeneralizedContractionShell
 from gbasis.parsers import make_contractions, parse_nwchem
 from gbasis.wrappers import from_iodata, from_pyscf

tests/utils.py

@@ -1,4 +1,5 @@
 """Utility functions for running tests."""
+
 import itertools as it
 import os