Force push to master to trigger tests. Is this a fix for the edmet fa…

…iling test?
BoothGroup · Aug 12, 2024 · e6e8ef5 · e6e8ef5
1 parent 7f3101c
commit e6e8ef5
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/vayesta/core/qemb/uqemb.py b/vayesta/core/qemb/uqemb.py
@@ -230,7 +230,7 @@ def check_fragment_symmetry(self, dm1, charge_tol=1e-6, spin_tol=1e-6):
         for group in frags:
             parent, children = group[0], group[1:]
             for child in children:
-                charge_err, spin_err = parent.get_tsymmetry_error(child, dm1=dm1)
+                charge_err, spin_err = parent.get_symmetry_error(child, dm1=dm1)
                 if (charge_err > charge_tol) or (spin_err > spin_tol):
                     raise RuntimeError(
                         "%s and %s not symmetric: charge error= %.3e spin error= %.3e !"

diff --git a/vayesta/rpa/ssrpa.py b/vayesta/rpa/ssrpa.py
@@ -335,7 +335,7 @@ def ao2mo(self, mo_coeff=None, compact=False):
         elif self.mf._eri is not None:
             eris = pyscf.ao2mo.kernel(self.mf._eri, mo_coeff, compact=compact)
         else:
-            eris = self.mol.ao2mo(mo_coeff, compact=compact)
+            eris = self.mf.mol.ao2mo(mo_coeff, compact=compact)
         if not compact:
             if isinstance(mo_coeff, np.ndarray) and mo_coeff.ndim == 2:
                 shape = 4 * [mo_coeff.shape[-1]]