Changeset d392067 for src/bin/mpqc

Timestamp:

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

Author:

Frederik Heber <heber@…>

Children:

bab0b1

Parents:

ad2befa

git-author:

Frederik Heber <heber@…> (07/06/12 20:03:47)

git-committer:

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

Message:

Extracted performing gradient calculation into own function.

File:

• src/bin/mpqc/mpqc.cc (modified) (4 diffs)

src/bin/mpqc/mpqc.cc

@@ -919 +919 @@
 }
 
+/** Performs gradient calculation.
+ *
+ * \param mole molecular energy object
+ */
+void performGradientCalculation(
+    Ref<MolecularEnergy> &mole
+    )
+{
+  mole->do_gradient(1);
+  ExEnv::out0() << endl << indent
+       << scprintf("Value of the MolecularEnergy: %15.10f",
+                   mole->energy())
+       << endl;
+  if (mole->value_result().actual_accuracy()
+      > mole->value_result().desired_accuracy()) {
+    ExEnv::out0() << indent
+         << "WARNING: desired accuracy not achieved in energy" << endl;
+  }
+  ExEnv::out0() << endl;
+  // Use result_noupdate since the energy might not have converged
+  // to the desired accuracy in which case grabbing the result will
+  // start up the calculation again.  However the gradient might
+  // not have been computed (if we are restarting and the gradient
+  // isn't in the save file for example).
+  RefSCVector grad;
+  if (mole->gradient_result().computed()) {
+    grad = mole->gradient_result().result_noupdate();
+  }
+  else {
+    grad = mole->gradient();
+  }
+  if (grad.nonnull()) {
+    grad.print("Gradient of the MolecularEnergy:");
+    if (mole->gradient_result().actual_accuracy()
+        > mole->gradient_result().desired_accuracy()) {
+      ExEnv::out0() << indent
+           << "WARNING: desired accuracy not achieved in gradient" << endl;
+    }
+  }
+}
+
 int
 try_main(int argc, char *argv[])
@@ -1037 +1078 @@
        << " by default for molecular integrals evaluation" << endl << endl;
   
-  // check for a molecular energy and optimizer
+  // create some filenames for molecule, checkpoint, basename of output
   const char *basename = SCFormIO::default_basename();
   KeyValValueString molnamedef(basename);
@@ -1145 +1186 @@
 
     } else if (do_grad && mole->gradient_implemented()) {
-      mole->do_gradient(1);
-      ExEnv::out0() << endl << indent
-           << scprintf("Value of the MolecularEnergy: %15.10f",
-                       mole->energy())
-           << endl;
-      if (mole->value_result().actual_accuracy()
-          > mole->value_result().desired_accuracy()) {
-        ExEnv::out0() << indent
-             << "WARNING: desired accuracy not achieved in energy" << endl;
-      }
-      ExEnv::out0() << endl;
-      // Use result_noupdate since the energy might not have converged
-      // to the desired accuracy in which case grabbing the result will
-      // start up the calculation again.  However the gradient might
-      // not have been computed (if we are restarting and the gradient
-      // isn't in the save file for example).
-      RefSCVector grad;
-      if (mole->gradient_result().computed()) {
-        grad = mole->gradient_result().result_noupdate();
-      }
-      else {
-        grad = mole->gradient();
-      }
-      if (grad.nonnull()) {
-        grad.print("Gradient of the MolecularEnergy:");
-        if (mole->gradient_result().actual_accuracy()
-            > mole->gradient_result().desired_accuracy()) {
-          ExEnv::out0() << indent
-               << "WARNING: desired accuracy not achieved in gradient" << endl;
-        }
-      }
+
+      performGradientCalculation(mole);
+
     } else if (do_energy && mole->value_implemented()) {
       ExEnv::out0() << endl << indent
@@ -1184 +1197 @@
   }
 
+  // stop timing of calculations
   if (tim.nonnull()) tim->exit("calc");