adding debug messages to solver

2AUK · Aug 30, 2023 · ff2b040 · ff2b040
1 parent 2b982b8
commit ff2b040
Showing 1 changed file with 3 additions and 1 deletion.
diff --git a/pyrism/Solvers/MDIIS.py b/pyrism/Solvers/MDIIS.py
@@ -57,20 +57,22 @@ def solve(self, RISM, Closure, lam, verbose=False):
             except FloatingPointError as e:
                 print("Possible divergence")
                 print("iteration: {i}".format(i=i))
-                print("diff: {diff}".format(diff=(c_A-c_prev).sum()))
+                print("diff: {diff}".format(diff=(c_A-c_prev).min()))
                 raise e
             if len(self.fr) < self.m:
                 c_next = self.step_Picard(c_A, c_prev)
                 RMS = np.sqrt(
                 1 / self.data_vv.ns1 / self.data_vv.grid.npts * np.power((c_A-c_prev).sum(), 2)
                 )
+                print("Iteration: {i}\nRMS: {RMS}\nDiff: {diff}".format(i=i, RMS=RMS, diff=(c_A-c_prev).min()))
                 self.RMS_res.append(RMS)
             else:
                 c_next = self.step_MDIIS(c_A, c_prev, self.data_vv.t + c_A)
                 c_next = np.reshape(c_next, c_prev.shape)
                 RMS = np.sqrt(
                 1 / self.data_vv.ns1 / self.data_vv.grid.npts * np.power((c_A-c_prev).sum(), 2)
                 )
+                print("Iteration: {i}\nRMS: {RMS}\nDiff: {diff}".format(i=i, RMS=RMS, diff=(c_A-c_prev).min()))
                 if RMS > 10 * min(self.RMS_res):
                     min_index = self.RMS_res.index(min(self.RMS_res))
                     c_next = np.reshape(self.fr[min_index], c_prev.shape)