finalize lassis conv_tol_self

Including a reset of one unittest's reference due to tighter
convergence now

my_pyscf/lassi/excitations.py

@@ -250,7 +250,7 @@ def set_excited_fragment_(self, ifrag, nelec, smult, weights=None):
             self.fcisolvers = [self.fcisolvers[i] for i in idx]
 
     def kernel (self, h1, h2, ecore=0,
-                conv_tol_grad=1e-4, conv_tol_self=1e-8, max_cycle_macro=50,
+                conv_tol_grad=1e-4, conv_tol_self=1e-6, max_cycle_macro=50,
                 serialfrag=False, _add_vrv_energy=False, **kwargs):
         h0, h1, h2 = self.get_excited_h (ecore, h1, h2)
         norb_f = np.asarray ([self.norb_ref[ifrag] for ifrag in self.excited_frags])
@@ -614,6 +614,7 @@ def kernel (self, h1e, h2e, norb, nelec, ecore=0, ci0=None, orbsym=None, **kwarg
         log.debug ("Self-energy singularities in VRVSolver: {}".format (self.e_q))
         log.debug ("Denominators in VRVSolver: {}".format (self.denom_q))
         self.test_locmin (e0, ci1, norb, nelec, ecore, h1e, h2e, warntag='Saddle-point initial guess')
+        h2eff = self.absorb_h1e (h1e, h2e, norb, nelec, 0.5)
         for it in range (max_cycle_e0):
             e, ci1 = self.undressed_kernel (
                 h1e, h2e, norb, nelec, ecore=ecore, ci0=ci1, orbsym=orbsym, **kwargs
@@ -622,9 +623,11 @@ def kernel (self, h1e, h2e, norb, nelec, ecore=0, ci0=None, orbsym=None, **kwarg
             # be checked in the impure-state case
             if isinstance (e, (list,tuple,np.ndarray)):
                 for i in range (len (e)):
-                    e[i] -= np.dot (ci1[i].ravel (), self.contract_vrv (ci1[i]).ravel ())
+                    hci = self.undressed_contract_2e (h2eff, ci1[i], norb, nelec)
+                    e[i] = ecore + np.dot (ci1[i].ravel (), hci.ravel ())
             else:
-                e -= np.dot (ci1.ravel (), self.contract_vrv (ci1).ravel ())
+                hci = self.undressed_contract_2e (h2eff, ci1, norb, nelec)
+                e = ecore + np.dot (ci1.ravel (), hci.ravel ())
             e0_last = e0
             e0 = self.solve_e0 (ecore, h1e, h2e, norb, nelec, ket)
             self.denom_q = e0 - self.e_q

my_pyscf/lassi/lassis.py

@@ -138,8 +138,8 @@ def single_excitations_ci (lsi, las2, las1, ncharge=1, sa_heff=True, deactivate_
             else: weights[0] = 1.0
             psexc.set_excited_fragment_(k, (neleca[k],nelecb[k]), smults[k], weights=weights)
         conv, e_roots[i], ci1 = psexc.kernel (h1, h2, ecore=h0,
-                                              max_cycle_macro=lsi.max_cycle_macro)
-                                              #conv_tol_self=sys.float_info.max)
+                                              max_cycle_macro=lsi.max_cycle_macro,
+                                              conv_tol_self=lsi.conv_tol_self)
         spin_shuffle_ref = all ([spaces[j].is_spin_shuffle_of (spaces[0])
                                  for j in range (1,las1.nroots)])
         for k in np.where (~excfrags)[0]:
@@ -309,6 +309,7 @@ def __init__(self, las, ncharge='s', nspin='s', sa_heff=True, deactivate_vrv=Fal
         self.crash_locmin = crash_locmin
         self.e_states_meaningless = True # a tag to silence an invalid warning
         LASSI.__init__(self, las, opt=opt, **kwargs)
+        self.conv_tol_self = 1e-6
         if las.nroots>1:
             logger.warn (self, ("LASSIS builds the model space for you! I don't know what will "
                                 "happen if you build a model space by hand!"))

my_pyscf/mcscf/lasci.py

@@ -817,7 +817,7 @@ def __init__(self, mf, ncas, nelecas, ncore=None, spin_sub=None, frozen=None, **
         assert (len (self.nelecas_sub) == self.nfrags)
         self.frozen = frozen
         self.conv_tol_grad = 1e-4
-        self.conv_tol_self = 1e-8
+        self.conv_tol_self = 1e-10
         self.ah_level_shift = 1e-8
         self.max_cycle_macro = 50
         self.max_cycle_micro = 5

my_pyscf/mcscf/productstate.py

@@ -24,7 +24,7 @@ def __init__(self, fcisolvers, stdout=None, verbose=0, **kwargs):
         self.log = lib.logger.new_logger (self, verbose)
 
     def kernel (self, h1, h2, norb_f, nelec_f, ecore=0, ci0=None, orbsym=None,
-            conv_tol_grad=1e-4, conv_tol_self=1e-8, max_cycle_macro=50,
+            conv_tol_grad=1e-4, conv_tol_self=1e-10, max_cycle_macro=50,
             serialfrag=False, **kwargs):
         log = self.log
         converged = False

tests/lassi/test_c2h4n4.py

@@ -181,7 +181,7 @@ def test_lassis_slow (self):
         for opt in (0,1):
             with self.subTest (opt=opt):
                 lsis = LASSIS (las1).run (opt=opt)
-                self.assertAlmostEqual (lsis.e_roots[0], -295.52103109, 7)
+                self.assertAlmostEqual (lsis.e_roots[0], -295.52103116343307, 7)
                 self.assertTrue (lsis.converged)
 
 if __name__ == "__main__":

tests/lassi/test_lassis_targets_slow.py

@@ -113,8 +113,8 @@ def test_c2h4n4_2frag (self):
         # equil
         mol = struct (0.0, 0.0, '6-31g', symmetry=False)
         mol.spin = 0
-        mol.verbose = 5 #0
-        mol.output = 'equil.log' #'/dev/null'
+        mol.verbose = 0
+        mol.output = '/dev/null'
         mol.build ()
         mf = scf.RHF (mol).run ()
         las = lasscf_async.LASSCF (mf, (5,5), ((3,2),(2,3)))