fix: improve logging and minor performance improvements

cmpy/exactdiag.py

@@ -46,7 +46,7 @@ def compute_groundstate(model, thresh=50):
 def solve_sector(model: AbstractManyBodyModel, sector: Sector, cache: dict = None):
     sector_key = (sector.n_up, sector.n_dn)
     if cache is not None and sector_key in cache:
-        logger.debug("Loading eig  %d, %d", sector.n_up, sector.n_dn)
+        logger.debug("Loading eig  %d, %d (%s)", sector.n_up, sector.n_dn, sector.size)
         eigvals, eigvecs = cache[sector_key]
     else:
         logger.debug("Solving eig  %d, %d (%s)", sector.n_up, sector.n_dn, sector.size)
@@ -121,11 +121,12 @@ def _accumulate_sum(gf, z, evals, evals_p1, evecs_p1, cdag_evec, beta, emin):
     num_m = len(evals_p1)
     num_n = len(evals)
     for m in prange(num_m):
+        eig_m = evals_p1[m]
+        z_m = z - eig_m
         for n in range(num_n):
-            eig_m = evals_p1[m]
             eig_n = evals[n]
             weights = exp_evals[n] + exp_evals_p1[m]
-            gf += overlap[m, n] * weights / (z + eig_n - eig_m)
+            gf += overlap[m, n] * weights / (z_m + eig_n)
 
 
 def accumulate_gf(gf, z, cdag, evals, evecs, evals_p1, evecs_p1, beta, emin=0.0):
@@ -179,17 +180,13 @@ def _acc_gf(self, sector, sector_p1, evals, evecs, evals_p1, evecs_p1, factor):
         e0 = self._gs_energy
         accumulate_gf(self._gf, z, cdag, evals, evecs, evals_p1, evecs_p1, beta, e0)
 
-    def _acc_occ(self, sector, evals, evecs, factor):
-        up = sector.up_states
-        dn = sector.dn_states
+    def _acc_occ(self, up, dn, evals, evecs, factor):
         beta = self.beta
         e0 = self._gs_energy
         self._occ *= factor
         self._occ += occupation(up, dn, evals, evecs, beta, e0, self.pos, self.sigma)
 
-    def _acc_occ_double(self, sector, evals, evecs, factor):
-        up = sector.up_states
-        dn = sector.dn_states
+    def _acc_occ_double(self, up, dn, evals, evecs, factor):
         beta = self.beta
         e0 = self._gs_energy
         self._occ_double *= factor
@@ -203,31 +200,45 @@ def accumulate(self, sector, sector_p1, evals, evecs, evals_p1, evecs_p1):
             self._gs_energy = min_energy
             logger.debug("New ground state: E_0=%.4f", min_energy)
 
-        logger.debug("accumulating")
+        logger.debug("Accumulating")
+        up = np.array(sector.up_states, dtype=np.int64)
+        dn = np.array(sector.dn_states, dtype=np.int64)
         self._acc_part(evals, factor)
         self._acc_gf(sector, sector_p1, evals, evecs, evals_p1, evecs_p1, factor)
-        # self._acc_occ(sector, evals, evecs, factor)
-        # self._acc_occ_double(sector, evals, evecs, factor)
+        self._acc_occ(up, dn, evals, evecs, factor)
+        self._acc_occ_double(up, dn, evals, evecs, factor)
 
 
 def greens_function_lehmann(model, z, beta, pos=0, sigma=UP, eig_cache=None):
-    logger.debug("Accumulating Lehmann sum (pos=%s, sigma=%s)", pos, sigma)
+    basis = model.basis
+
+    logger.info("Accumulating Lehmann sum (pos=%s, sigma=%s)", pos, sigma)
+    logger.debug("Sites: %s (%s states)", basis.num_sites, basis.size)
+
     data = GreensFunctionMeasurement(z, beta, pos, sigma)
     eig_cache = eig_cache if eig_cache is not None else dict()
-    for n_up, n_dn in model.iter_fillings():
+
+    fillings = list(basis.iter_fillings())
+    num = len(fillings)
+    w = len(str(num))
+    for i, (n_up, n_dn) in enumerate(fillings):
         sector = model.get_sector(n_up, n_dn)
-        sector_p1 = model.basis.upper_sector(n_up, n_dn, sigma)
+        logger.info("[%s/%s] Sector %s, %s", f"{i+1:>{w}}", num, n_up, n_dn)
+
+        sector_p1 = basis.upper_sector(n_up, n_dn, sigma)
         if sector_p1 is not None:
             eigvals, eigvecs = solve_sector(model, sector, cache=eig_cache)
             eigvals_p1, eigvecs_p1 = solve_sector(model, sector_p1, cache=eig_cache)
             data.accumulate(sector, sector_p1, eigvals, eigvecs, eigvals_p1, eigvecs_p1)
-        # else: eig_cache.clear()
-
-    logger.debug("-" * 40)
-    logger.debug("gs-energy:  %+.4f", data.gs_energy)
-    logger.debug("occupation:  %.4f", data.occ)
-    logger.debug("double-occ:  %.4f", data.occ_double)
-    logger.debug("-" * 40)
+        else:
+            logger.debug("No upper sector, skipping")
+            # eig_cache.clear()
+
+    logger.info("-" * 40)
+    logger.info("gs-energy:  %+.4f", data.gs_energy)
+    logger.info("occupation:  %.4f", data.occ)
+    logger.info("double-occ:  %.4f", data.occ_double)
+    logger.info("-" * 40)
     return data