LASSIS "fullauto" unittests

MatthewRHermes · Oct 31, 2023 · c4fd19b · c4fd19b
1 parent f190381
commit c4fd19b
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Showing 2 changed files with 15 additions and 2 deletions.
diff --git a/tests/lassi/test_22.py b/tests/lassi/test_22.py
@@ -127,7 +127,7 @@ def test_contract_hlas_ci (self):
                 self.assertAlmostEqual (lib.fp (hket_pq), lib.fp (hket_ref), 8)
 
     def test_lassis (self):
-        lsis = lassis.LASSIS (las).run (ncharge=1, nspin=1)
+        lsis = lassis.LASSIS (las).run ()
         e_upper = las.e_states[0]
         e_lower = lsi.e_roots[0]
         self.assertLessEqual (e_lower, lsis.e_roots[0])

diff --git a/tests/lassi/test_c2h4n4.py b/tests/lassi/test_c2h4n4.py
@@ -158,12 +158,25 @@ def test_spin_shuffle (self):
             self.assertLess (np.amax (np.abs (errvec)), 1e-8)
 
     def test_lassis (self):
-        # TODO: investigate here if the VRVSolver is actually doing anything
         from mrh.my_pyscf.lassi.lassis import LASSIS
         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)
+
+    def test_lassis_slow (self):
+        from mrh.my_pyscf.lassi.lassis import LASSIS
+        # TODO: optimize implementation and eventually merge with test_lassis
+        mol = struct (2.0, 2.0, '6-31g', symmetry=False)
+        mol.output = '/dev/null'
+        mol.verbose = 0
+        mol.spin = 8
+        mol.build ()
+        mf = scf.RHF (mol).run () 
+        las1 = LASSCF (mf, (5,5), ((3,2),(2,3)), spin_sub=(2,2))
+        mo_coeff = las1.localize_init_guess ((list (range (5)), list (range (5,10))))
+        las1.kernel (mo_coeff)
+        lsis = LASSIS (las1).run ()
         self.assertLess (lsis.e_roots[0], las1.e_states[0])
 
 if __name__ == "__main__":