Changeset ad2befa

Timestamp:

Jul 10, 2012, 1:15:51 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Children:

d392067

Parents:

42a775

git-author:

Frederik Heber <heber@…> (07/06/12 19:55:54)

git-committer:

Frederik Heber <heber@…> (07/10/12 13:15:51)

Message:

Extracted performing energy optimization into own function.

File:

• src/bin/mpqc/mpqc.cc (modified) (2 diffs)

src/bin/mpqc/mpqc.cc

@@ -890 +890 @@
 }
 
+/** Performs the energy optimization.
+ *
+ * \param opt optimization object
+ * \param mole molecular energy object
+ * \return 0 - not read for frequency calculation, 1 - ready
+ */
+int performEnergyOptimization(
+    Ref<Optimize> &opt,
+    Ref<MolecularEnergy> &mole
+    )
+{
+  int ready_for_freq = 0;
+  int result = opt->optimize();
+  if (result) {
+    ExEnv::out0() << indent
+         << "The optimization has converged." << endl << endl;
+    ExEnv::out0() << indent
+         << scprintf("Value of the MolecularEnergy: %15.10f",
+                     mole->energy())
+         << endl << endl;
+    ready_for_freq = 1;
+  } else {
+    ExEnv::out0() << indent
+         << "The optimization has NOT converged." << endl << endl;
+    ready_for_freq = 0;
+  }
+  return ready_for_freq;
+}
+
 int
 try_main(int argc, char *argv[])
@@ -1112 +1141 @@
 
     if (do_opt && opt.nonnull() && mole->gradient_implemented()) {
-      int result = opt->optimize();
-      if (result) {
-        ExEnv::out0() << indent
-             << "The optimization has converged." << endl << endl;
-        ExEnv::out0() << indent
-             << scprintf("Value of the MolecularEnergy: %15.10f",
-                         mole->energy())
-             << endl << endl;
-      } else {
-        ExEnv::out0() << indent
-             << "The optimization has NOT converged." << endl << endl;
-        ready_for_freq = 0;
-      }
+
+      ready_for_freq = performEnergyOptimization(opt, mole);
+
     } else if (do_grad && mole->gradient_implemented()) {
       mole->do_gradient(1);