More CSF configuration printout and example (#124)

examples/csf/csf_fci.py

@@ -0,0 +1,25 @@
+from pyscf import gto, fci, scf, lib, ao2mo
+from mrh.my_pyscf.fci import csf_solver
+
+mol = gto.M (atom='H 0 0 0; F 0 0 1.1', basis='sto3g', output='csf_fci.log',
+             verbose=lib.logger.INFO)
+mf = scf.RHF (mol).run ()
+
+h0 = mf.energy_nuc ()
+h1 = mf.get_hcore ()
+h2 = ao2mo.restore (1, mf._eri, mol.nao_nr ())
+
+cisolver = csf_solver (mol, smult=1)
+
+# Print how many CSFs, and other information, to stdout. You need to set # of orbs and electrons
+print ("Singlet configuration:")
+cisolver.print_transformer_cache (norb=mol.nao_nr (), nelec=mol.nelec)
+print ("Singlet energy:", cisolver.kernel (h1,h2,mol.nao_nr(),mol.nelec,ecore=h0)[0])
+
+# Number of orbs and electrons as well as spin multiplicity will be stored after running kernel
+e = cisolver.kernel (h1,h2,mol.nao_nr(),mol.nelec,smult=3,ecore=h0)[0]
+print ("\nTriplet configuration:")
+cisolver.print_transformer_cache ()
+print ("Triplet energy:", e)
+
+

my_pyscf/fci/csf.py

@@ -530,17 +530,20 @@ def pspace (self, h1e, eri, norb, nelec, hdiag_det=None, hdiag_csf=None, npsp=20
         return pspace (self, h1e, eri, norb, nelec, self.transformer, hdiag_det=hdiag_det,
             hdiag_csf=hdiag_csf, npsp=npsp, max_memory=max_memory)
 
-    def log_transformer_cache (self, tverbose=lib.logger.INFO, **kwargs):
+    def log_transformer_cache (self, tverbose=0, **kwargs):
         if len (kwargs):
             self.__dict__.update (kwargs)
             self.check_transformer_cache ()
         if self.transformer is None:
             return
         log = lib.logger.new_logger (self, self.verbose)
         printer = (lambda *args, **kwargs: None, log.error, log.warn, log.note, log.info,
-                   log.debug, log.debug1, log.debug2, log.debug3, log.debug4)[tverbose]
+                   log.debug, log.debug1, log.debug2, log.debug3, log.debug4, print)[tverbose]
         self.transformer.print_config (printer)
 
+    def print_transformer_cache (self, **kwargs):
+        return self.log_transformer_cache (10, **kwargs)
+
 class FCISolver (CSFFCISolver, direct_spin1.FCISolver):
     r''' get_init_guess uses csfstring.py and csdstring.py to construct a spin-symmetry-adapted initial guess, and the Davidson algorithm is carried
     out in the CSF basis. However, the ci attribute is put in the determinant basis at the end of it all, and "ci0" is also assumed