util: remove obsolete

miniff/util.py

@@ -185,42 +185,6 @@ def dict_reduce(d, operation):
     return {k: operation(v) for k, v in result.items()}
 
 
-def pyscf_coulomb_ewald(cell, charges=None, eta=None, r_cut=None, k_cut=None):
-    """
-    Computes electrostatic energy with Ewald summations using pyscf.
-
-    Parameters
-    ----------
-    cell : Cell
-        The cell.
-    charges : np.ndarray
-        Electrostatic charges in units of electron charge.
-    eta : float
-    r_cut : float
-    k_cut : float
-        Ewald summation parameters.
-
-    Returns
-    -------
-    result : float
-        The total electrostatic energy value in atomic units.
-    """
-    from pyscf.pbc.gto import Cell as pyscf_cell
-    if charges is None:
-        if "charges" not in cell.meta:
-            raise ValueError("No charges specified")
-        charges = cell.meta["charges"]
-    c = pyscf_cell(a=cell.vectors, atom=zip(['na'] * cell.size, cell.cartesian()))
-    c.unit = 'B'
-    if k_cut is not None:
-        c.ke_cutoff = k_cut ** 2 / 2
-    c.ew_eta = eta
-    c.ew_cut = r_cut
-    c.build()
-    c.atom_charges = lambda: np.array(charges)
-    return c.ewald()
-
-
 def cartesian(arrays):
     """
     Cartesian product of many coordinate arrays.