diff --git a/iodata/basis.py b/iodata/basis.py index 26667121..92f4c90e 100644 --- a/iodata/basis.py +++ b/iodata/basis.py @@ -16,7 +16,13 @@ # You should have received a copy of the GNU General Public License # along with this program; if not, see # -- -"""Utility functions for working with basis sets.""" +"""Utility functions for working with basis sets. + +Notes +----- +Basis set conventions and terminology are documented in :ref:`basis_conventions`. + +""" from functools import wraps from numbers import Integral @@ -119,7 +125,7 @@ class Shell: coeffs: np.ndarray = attr.ib(validator=validate_shape(("exponents", 0), ("kinds", 0))) @property - def nbasis(self) -> int: # noqa: D401 + def nbasis(self) -> int: # noqa: D401 """Number of basis functions (e.g. 3 for a P shell and 4 for an SP shell).""" result = 0 for angmom, kind in zip(self.angmoms, self.kinds): @@ -132,12 +138,12 @@ def nbasis(self) -> int: # noqa: D401 return result @property - def nprim(self) -> int: # noqa: D401 + def nprim(self) -> int: # noqa: D401 """Number of primitives, also known as the contraction length.""" return len(self.exponents) @property - def ncon(self) -> int: # noqa: D401 + def ncon(self) -> int: # noqa: D401 """Number of contractions. This is usually 1; e.g., it would be 2 for an SP shell.""" return len(self.angmoms) @@ -197,7 +203,7 @@ class MolecularBasis: primitive_normalization: str @property - def nbasis(self) -> int: # noqa: D401 + def nbasis(self) -> int: # noqa: D401 """Number of basis functions.""" return sum(shell.nbasis for shell in self.shells)