Some CSF configuration printout (#124)

my_pyscf/fci/csf.py

@@ -530,6 +530,17 @@ 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):
+        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]
+        self.transformer.print_config (printer)
+
 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
@@ -541,15 +552,14 @@ def get_init_guess(self, norb, nelec, nroots, hdiag_csf, **kwargs):
         self.check_transformer_cache ()
         return get_init_guess (norb, nelec, nroots, hdiag_csf, self.transformer)
 
-
-
     def kernel(self, h1e, eri, norb, nelec, ci0=None, **kwargs):
         self.norb = norb
         self.nelec = nelec
         if 'smult' in kwargs:
             self.smult = kwargs['smult']
             kwargs.pop ('smult')
         self.check_transformer_cache ()
+        self.log_transformer_cache (lib.logger.DEBUG)
         e, c = kernel (self, h1e, eri, norb, nelec, smult=self.smult,
             idx_sym=None, ci0=ci0, transformer=self.transformer, **kwargs)
         self.eci, self.ci = e, c
@@ -562,4 +572,3 @@ def check_transformer_cache (self):
             self.transformer = CSFTransformer (self.norb, neleca, nelecb, self.smult)
         else:
             self.transformer._update_spin_cache (self.norb, neleca, nelecb, self.smult)
-

my_pyscf/fci/csf_symm.py

@@ -57,9 +57,11 @@ def kernel(self, h1e, eri, norb, nelec, ci0=None, **kwargs):
         self.wfnsym = wfnsym
         kwargs['wfnsym'] = wfnsym
         self.check_transformer_cache ()
+        self.log_transformer_cache (logger.DEBUG)
 
         idx_sym = self.transformer.confsym[self.transformer.econf_csf_mask] == wfnsym
-        e, c = kernel (self, h1e, eri, norb, nelec, smult=self.smult, idx_sym=idx_sym, ci0=ci0, transformer=self.transformer, **kwargs)
+        e, c = kernel (self, h1e, eri, norb, nelec, smult=self.smult, idx_sym=idx_sym, ci0=ci0,
+                       transformer=self.transformer, **kwargs)
         self.eci, self.ci = e, c
 
         self.orbsym = orbsym_back

my_pyscf/fci/csfstring.py

@@ -209,6 +209,16 @@ def ncsf (self):
         if self.wfnsym is None or self._orbsym is None: return self.econf_csf_mask.size
         return (np.count_nonzero (self.confsym[self.econf_csf_mask] == self.wfnsym))
 
+    def print_config (self, printer=print):
+        printer ('***** CSFTransformer configuration *****')
+        printer ('norb = {}'.format (self.norb))
+        printer ('neleca, nelecb = {}, {}'.format (self.neleca, self.nelecb))
+        printer ('smult = {}'.format (self.smult))
+        printer ('orbsym = {}'.format (self.orbsym))
+        printer ('wfnsym = {}'.format (self.wfnsym))
+        printer ('ndeta, ndetb = {}, {}'.format (self.ndeta, self.ndetb))
+        printer ('ncsf = {}'.format (self.ncsf))
+
 def unpack_sym_ci (ci, idx, vec_on_cols=False):
     if idx is None: return ci
     tot_len = idx.size