lasscf_async subproblem parameters (#104)

Address subproblem parameters (max_cycle_macro etc.) with new
"impurity_params" and "relax_params" attributes. Use demonstration
in examples/lasscf_async/c2h6n4_lasscf88_sto3g.py.

examples/lasscf_async/c2h6n4_lasscf88_sto3g.py

@@ -15,7 +15,14 @@
                        smults=[[1,1],[3,1],[3,1],[1,3],[1,3]])
 las_syn.kernel (mo)
 print ("Synchronous calculation converged?", las_syn.converged)
+
 las_asyn = asyn.LASSCF (mf, (4,4), ((4,0),(0,4)), spin_sub=(5,5))
+# To fiddle with the optimization parameters of the various subproblems, use
+# the "impurity_params" and "relax_params" dictionaries
+las_asyn.max_cycle_macro = 50 # by default, all subproblems use this
+las_asyn.impurity_params['max_cycle_macro'] = 51 # all fragments
+las_asyn.impurity_params[1]['max_cycle_macro'] = 52 # second fragment only (has priority)
+las_asyn.relax_params['max_cycle_macro'] = 53
 mo = las_asyn.set_fragments_((list (range (3)), list (range (9,12))), mf.mo_coeff)
 las_asyn.state_average_(weights=[1,0,0,0,0],
                         spins=[[0,0],[2,0],[-2,0],[0,2],[0,-2]],

my_pyscf/mcscf/lasci.py

@@ -2048,7 +2048,11 @@ def dump_flags (self, verbose=None, _method_name='LASCI'):
         for i, (no, ne) in enumerate (zip (self.ncas_sub, self.nelecas_sub)):
             log.info ('LAS %d : (%de+%de, %do)', i, ne[0], ne[1], no)
         log.info ('nroots = %d', self.nroots)
-        log.info ('max_memory %d (MB)', self.max_memory)
+        log.info ('max_cycle_macro = %d', self.max_cycle_macro)
+        log.info ('max_cycle_micro = %d', self.max_cycle_micro)
+        log.info ('conv_tol_grad = %s', self.conv_tol_grad)
+        log.info ('max_memory %d MB (current use %d MB)', self.max_memory,
+                  lib.current_memory()[0])
         for i, fcibox in enumerate (self.fciboxes):
             if getattr (fcibox, 'dump_flags', None):
                 log.info ('fragment %d FCI solver flags:', i)

my_pyscf/mcscf/lasscf_async/combine.py

@@ -123,6 +123,9 @@ def relax (las, kf):
     with flas_stdout_env (las, flas_stdout):
         flas = lasci.LASCI (las._scf, las.ncas_sub, las.nelecas_sub)
         flas.__dict__.update (las.__dict__)
+        params = getattr (las, 'relax_params', {})
+        glob = {key: val for key, val in params.items () if isinstance (key, str)}
+        flas.__dict__.update (glob)
         e_tot, e_cas, ci, mo_coeff, mo_energy, h2eff_sub, veff = \
             flas.kernel (kf.mo_coeff, ci0=kf.ci)
     ovlp = mo_coeff.conj ().T @ las._scf.get_ovlp () @ mo_coeff

my_pyscf/mcscf/lasscf_async/crunch.py

@@ -811,6 +811,10 @@ def get_impurity_casscf (las, ifrag, imporb_builder=None):
     if imporb_builder is not None:
         imporb_builder.log = logger.new_logger (imc, imc.verbose)
     imc._imporb_builder = imporb_builder
+    params = getattr (las, 'impurity_params', {})
+    glob = {key: val for key, val in params.items () if isinstance (key, str)}
+    imc.__dict__.update (glob)
+    imc.__dict__.update (params.get (ifrag, {}))
     return imc
 
 if __name__=='__main__':

my_pyscf/mcscf/lasscf_async/lasscf_async.py

@@ -147,6 +147,29 @@ def get_grad (las, mo_coeff=None, ci=None, ugg=None, kf=None):
     return ugg.pack (gorb, gci)
 
 class LASSCFNoSymm (lasci.LASCINoSymm):
+    '''Extra attributes:
+
+    frags_orbs : list of length nfrags of list of integers
+        Identifies the definition of fragments as lists of AOs
+    impurity_params : list of length nfrags of dict
+        Key/value pairs are assigned as attributes of the impurity solver CASSCF object.
+        Use this to address, e.g., conv_tol_grad, max_cycle_macro, etc. of the impurity
+        subproblems
+    relax_params : dict
+        Key/value pairs are assigned as attributes to the active-active relaxation (``LASCI'')
+        subproblem, similar to impurity_params. Use this to, e.g., set a different max_cycle_macro
+        for the ``LASCI'' step.
+    '''
+    def __init__(self, mf, ncas, nelecas, ncore=None, spin_sub=None, **kwargs):
+        lasci.LASCINoSymm.__init__(self, mf, ncas, nelecas, ncore=ncore, spin_sub=spin_sub,
+                                   **kwargs)
+        self.impurity_params = {}
+        for i in range (self.nfrags):
+            self.impurity_params[i] = {}
+        self.relax_params = {}
+        keys = set (('frags_orbs','impurity_params','relax_params'))
+        self._keys = self._keys.union (keys)
+
     _ugg = lasscf_sync_o0.LASSCF_UnitaryGroupGenerators
     _kern = kernel
     get_grad = get_grad
@@ -204,6 +227,13 @@ def _finalize(self):
         return
 
 class LASSCFSymm (lasci.LASCISymm):
+    def __init__(self, mf, ncas, nelecas, ncore=None, spin_sub=None, **kwargs):
+        lasci.LASCISymm.__init__(self, mf, ncas, nelecas, ncore=ncore, spin_sub=spin_sub, **kwargs)
+        self.impurity_params = [{} for i in range (self.nfrags)]
+        self.relax_params = {}
+        keys = set (('frags_orbs','impurity_params','relax_params'))
+        self._keys = self._keys.union (keys)
+
     _ugg = lasscf_sync_o0.LASSCFSymm_UnitaryGroupGenerators
     _kern = kernel
     _finalize = LASSCFNoSymm._finalize