Missing import

sunqm · Aug 10, 2024 · 9d22725 · 9d22725
1 parent f622a7d
commit 9d22725
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diff --git a/pyscf/pbc/gto/ecp.py b/pyscf/pbc/gto/ecp.py
@@ -114,7 +114,6 @@ def estimate_rcut(cell, precision=None):
         aij = ai + aj
         lij = li + lj
         l3 = lij + lk
-        theta = 1./(1./aij + 1./ak)
         theta1 = 1./(1./aj + 1./ak)
         norm_ang = ((2*li+1)*(2*lj+1))**.5/(4*np.pi)
         c1 = ci * cj * abs(ck) * norm_ang

diff --git a/pyscf/pbc/scf/hf.py b/pyscf/pbc/scf/hf.py
@@ -638,6 +638,7 @@ def get_hcore(self, cell=None, kpt=None):
         else:
             nuc = self.with_df.get_nuc(kpt)
         if len(cell._ecpbas) > 0:
+            from pyscf.pbc.gto import ecp
             nuc += ecp.ecp_int(cell, kpt)
         return nuc + cell.pbc_intor('int1e_kin', 1, 1, kpt)