fix lint

d4ft/config.py

@@ -75,7 +75,7 @@ class MoleculeConfig:
   For example H2:
   H 0.0000 0.0000 0.0000;
   H 0.0000 0.0000 0.7414;"""
-  basis: str = "sto-3g"  #"sto-3g"
+  basis: str = "sto-3g"
   """name of the atomic basis set"""
   spin: int = -1
   """number of unpaired electrons. -1 means all electrons are

d4ft/constants.py

@@ -13,6 +13,7 @@
 # limitations under the License.
 
 from enum import Enum
+
 import numpy as np
 
 
@@ -53,24 +54,24 @@ def racah_normalization(l: int):
   :math:`R(l)=\sqrt{\frac{4\pi}{2l+1}}`
 
   The solid harmonic :math:`\mathcal{Y}_{lm}=r^l*Y_{lm}` uses the same
-  normalization, and also the real solid harmonics s_{lm}, since they are obtained via
-  unitary tranformation from the solid harmonic.
+  normalization, and also the real solid harmonics s_{lm}, since they are
+  obtained via unitary tranformation from the solid harmonic.
   """
   return np.sqrt((4 * np.pi) / (2 * l + 1))
 
 
 # TODO: change this to a function that takes l and m as input
 # get the R(l) part from racah_normalization, and the other prefactor
 # can be tabulated against l and m.
-REAL_SOLID_SPH_CART_PREFAC = [ #  lm
-  0.282094791773878143,        #0 00: 1/R(0)
-  0.488602511902919921,        #1 1{1,2,3}: 1/R(1)
-  1.092548430592079070,        #2 2{1,2}: 1/R(2) * np.sqrt(3)
-  0.315391565252520002,        #3 2{0}: 1/R(2) * 0.5
-  0.746352665180230782 / 2,    #4 3{0}: 1/R(3) * 0.5
-  0.590043589926643510,        #5 3{3}: 1/R(3) * 0.5 * np.sqrt(5/2)
-  0.457045799464465739,        #6 3{1}: 1/R(3) * 0.5 * np.sqrt(3/2)
-  1.445305721320277020,        #7 3{2}: 1/R(3) * 0.5 * np.sqrt(15)
+REAL_SOLID_SPH_CART_PREFAC = [  # i lm
+  0.282094791773878143,         # 0 00: 1/R(0)
+  0.488602511902919921,         # 1 1{1,2,3}: 1/R(1)
+  1.092548430592079070,         # 2 2{1,2}: 1/R(2) * np.sqrt(3)
+  0.315391565252520002,         # 3 2{0}: 1/R(2) * 0.5
+  0.746352665180230782 / 2,     # 4 3{0}: 1/R(3) * 0.5
+  0.590043589926643510,         # 5 3{3}: 1/R(3) * 0.5 * np.sqrt(5/2)
+  0.457045799464465739,         # 6 3{1}: 1/R(3) * 0.5 * np.sqrt(3/2)
+  1.445305721320277020,         # 7 3{2}: 1/R(3) * 0.5 * np.sqrt(15)
 ]
 r"""The prefactor of the real solid harmonics under Cartesian coordinate,
 mulitplied by inverse of Racah's normalization for total angular momentum of

d4ft/integral/gto/cgto.py

@@ -14,7 +14,7 @@
 from __future__ import annotations  # forward declaration
 
 import math
-from typing import Callable, NamedTuple, Optional, Tuple, Union, Sequence
+from typing import Callable, NamedTuple, Optional, Sequence, Tuple, Union
 
 import haiku as hk
 import jax
@@ -25,8 +25,8 @@
 from jaxtyping import Array, Float, Int
 
 from d4ft.constants import (
-  SHELL_TO_ANGULAR_VEC,
   REAL_SOLID_SPH_CART_PREFAC,
+  SHELL_TO_ANGULAR_VEC,
   Shell,
 )
 from d4ft.system.mol import Mol
@@ -123,9 +123,9 @@ def build_cgto_from_mol(mol: Mol) -> CGTO:
 
   Reference:
    - https://pyscf.org/user/gto.html#basis-set
-   - https://theochem.github.io/horton/2.0.1/tech_ref_gaussian_basis.html,
-   - https://onlinelibrary.wiley.com/iucr/itc/Bb/ch1o2v0001/table1o2o7o1/,
-   - https://github.com/sunqm/libcint/blob/747d6c0dd838d20abdc9a4c9e4c62d196a855bc0/src/cart2sph.c
+   - https://theochem.github.io/horton/2.0.1/tech_ref_gaussian_basis.html
+   - https://onlinelibrary.wiley.com/iucr/itc/Bb/ch1o2v0001/table1o2o7o1/
+   - https://github.com/sunqm/libcint/blob/master/src/cart2sph.c
 
   Returns:
     all translated GTOs.
@@ -211,7 +211,8 @@ def build_cgto_sph_from_mol(cgto_cart: CGTO) -> CGTO:
 
     # s shell: same as cartesian
     if shell == 0:
-      # TODO: replace this with cgto_cart.pgto.at(slice(cgto_ptr, cgto_ptr+n_pgtos))
+      # TODO: replace this with
+      # cgto_cart.pgto.at(slice(cgto_ptr, cgto_ptr+n_pgtos))
       for j in range(n_pgtos):
         pgto.append(
           (
@@ -635,7 +636,8 @@ class PGTO(NamedTuple):
 
   .. math::
     PGTO_{nlm}(\vb{r})
-    =N_n(r_x-c_x)^{n_x} (r_y-c_y)^{n_y} (r_z-c_z)^{n_z} \exp(-\alpha \norm{\vb{r}-\vb{c}}^2)
+    =N_n(r_x-c_x)^{n_x} (r_y-c_y)^{n_y} (r_z-c_z)^{n_z}
+     \exp(-\alpha \norm{\vb{r}-\vb{c}}^2)
 
   where N is the normalization factor
 

docs/conf.py

@@ -62,5 +62,6 @@
 
 # -- Options for reading type annotation
 napoleon_google_docstring = True
-napoleon_numpy_docstring = False  # set this to True if you also use numpy-style docstrings
+# set this to True if you also use numpy-style docstrings
+napoleon_numpy_docstring = False
 napoleon_include_init_with_doc = True