ao2mo: update uno for special mol

block-hczhai · Jul 22, 2024 · 7224ccc · 7224ccc
1 parent 00dbcdd
commit 7224ccc
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Showing 2 changed files with 6 additions and 2 deletions.
diff --git a/pyblock2/_pyscf/ao2mo/integrals.py b/pyblock2/_pyscf/ao2mo/integrals.py
@@ -27,6 +27,8 @@ def label_orb_symm(mol, irrep_name, symm_orb, mo, s=None, check=True, tol=1e-9):
     nmo = mo.shape[1]
     if s is None:
         s = mol.intor_symmetric('int1e_ovlp')
+        if s.shape == (0, 0):
+            s = np.identity(nmo)
     s_mo = np.dot(s, mo)
     norm = np.zeros((len(irrep_name), nmo))
     for i, csym in enumerate(symm_orb):

diff --git a/pyblock2/_pyscf/mcscf/uno.py b/pyblock2/_pyscf/mcscf/uno.py
@@ -193,6 +193,8 @@ def get_uno(mf, do_loc=True, iprint=True):
     # 2. Sanity check, using orthogonality
 
     ova = mol.intor_symmetric("cint1e_ovlp_sph")
+    if ova.shape == (0, 0):
+        ova = mf.get_ovlp()
     diff = ma.conj().T @ ova @ ma - np.identity(norb)
     assert np.linalg.norm(diff) < 1e-7
     diff = mb.conj().T @ ova @ mb - np.identity(norb)
@@ -227,9 +229,9 @@ def get_uno(mf, do_loc=True, iprint=True):
     if not do_loc:
         mo_occ = eig
         index = np.argsort(-mo_occ)
-        mo_occ  = mo_occ[index]
+        mo_occ = mo_occ[index]
         coeff = coeff[:, index]
-        return coeff, eig
+        return coeff, mo_occ
 
     # 3. Search for active space