Set default LASSIS ncharge, nspin = 's'

MatthewRHermes · Oct 30, 2023 · f739ceb · f739ceb
1 parent 853a33d
commit f739ceb
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Showing 2 changed files with 6 additions and 3 deletions.
diff --git a/my_pyscf/lassi/lassis.py b/my_pyscf/lassi/lassis.py
@@ -294,7 +294,7 @@ def charge_excitation_products (las2, las1):
     raise NotImplementedError (">3-frag LASSIS")
 
 class LASSIS (LASSI):
-    def __init__(self, las, ncharge=1, nspin=0, sa_heff=True, deactivate_vrv=False,
+    def __init__(self, las, ncharge='s', nspin='s', sa_heff=True, deactivate_vrv=False,
                  crash_locmin=False, **kwargs):
         self.ncharge = ncharge
         self.nspin = nspin

diff --git a/tests/lassi/test_c2h4n4.py b/tests/lassi/test_c2h4n4.py
@@ -160,8 +160,11 @@ def test_spin_shuffle (self):
     def test_lassis (self):
         # TODO: investigate here if the VRVSolver is actually doing anything
         from mrh.my_pyscf.lassi.lassis import LASSIS
-        lsis = LASSIS (las).run (max_cycle_macro=1)
-        self.assertLess (lsis.e_roots[0], las.e_states[0])
+        las1 = LASSCF (las._scf, (4,4), (4,4), spin_sub=(1,1))
+        las1.mo_coeff = las.mo_coeff
+        las1.lasci ()
+        lsis = LASSIS (las1).run (max_cycle_macro=1)
+        self.assertLess (lsis.e_roots[0], las1.e_states[0])
 
 if __name__ == "__main__":
     print("Full Tests for SA-LASSI of c2h4n4 molecule")