Skip to content

Commit

Permalink
Fixing comments
Browse files Browse the repository at this point in the history
  • Loading branch information
ifilot committed Sep 29, 2024
1 parent 43f406e commit 9b3a548
Showing 1 changed file with 8 additions and 8 deletions.
16 changes: 8 additions & 8 deletions pydft/moleculargrid.py
Original file line number Diff line number Diff line change
Expand Up @@ -552,13 +552,13 @@ def calculate_coulomb_potential_at_points(self,
Parameters
----------
pts : np.ndarray
Array of grid points :math:`(N \\times 3)` with :math:`N` the number
Array of grid points :math:`(N \times 3)` with :math:`N` the number
of grid points
Returns
-------
np.array
Coulomb potential at grid points :math:`(\left[l_{\\textrm{max}}+1\\right]^{2} \\times N)`
Coulomb potential at grid points :math:`(\left[l_{\textrm{max}}+1\right]^{2} \times N)`
with :math:`N` the number of grid points
"""
# for each grid point,
Expand All @@ -576,22 +576,22 @@ def calculate_coulomb_potential_at_points(self,
def get_exchange_potential_at_points(self,
pts:np.ndarray,
P:np.ndarray) -> np.ndarray:
"""
r"""
Get the exchange potential at points pts
Parameters
----------
pts : np.ndarray
Array of grid points :math:`(N \\times 3)` with :math:`N` the number
Array of grid points :math:`(N \times 3)` with :math:`N` the number
of grid points
P : np.ndarray
Density matrix :math:`(K \\times K)` with :math:`K` the number of
Density matrix :math:`(K \times K)` with :math:`K` the number of
basis functions
Returns
-------
np.ndarray
Exchange potential :math:`\\nu_{x}` at grid points :math:`(N \\times 1)`
Exchange potential :math:`\nu_{x}` at grid points :math:`(N \times 1)`
with :math:`N` the number of grid points
"""
dens = self.get_density_at_points(pts, P)
Expand Down Expand Up @@ -636,7 +636,7 @@ def get_correlation_potential_at_points(self,
def get_spherical_harmonic_expansion_of_amplitude(self,
c:np.ndarray,
radial_factor=False) -> list[np.ndarray]:
"""
r"""
Get the spherical harmonic expansion representation of a wavefunction
amplitude using solution vector c
Expand All @@ -651,7 +651,7 @@ def get_spherical_harmonic_expansion_of_amplitude(self,
-------
list[np.ndarray]
List of spherical harmonic expansions per atom stored as
:math:`(N_{r} \\times N_{lm})) arrays where :math:`N_{r}` is the
:math:`(N_{r} \times N_{lm})` arrays where :math:`N_{r}` is the
number of radial points and :math:`N_{lm}` the set of spherical
harmonics used in the expansion.
"""
Expand Down

0 comments on commit 9b3a548

Please sign in to comment.