uno without loc

block-hczhai · Sep 1, 2022 · ed53a80 · ed53a80
1 parent 8bcae23
commit ed53a80
Showing 1 changed file with 8 additions and 1 deletion.
diff --git a/pyblock2/_pyscf/mcscf/uno.py b/pyblock2/_pyscf/mcscf/uno.py
@@ -174,7 +174,7 @@ def funval(pija):
  return ierr, u
 
 
-def get_uno(mf, iprint=True):
+def get_uno(mf, do_loc=True, iprint=True):
 
  mol = mf.mol
 
@@ -224,6 +224,13 @@ def get_uno(mf, iprint=True):
  diff = coeff.conj().T @ ova @ coeff - np.identity(norb)
  assert np.linalg.norm(diff) < 1e-7
 
+ if not do_loc:
+ mo_occ = eig
+ index = np.argsort(-mo_occ)
+ mo_occ = mo_occ[index]
+ coeff = coeff[:, index]
+ return coeff, eig
+
  # 3. Search for active space
 
  # 3.1 Transform the entire MO space into core, active, and external space