Changeset bab0b1 for src/bin

Timestamp:

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

Author:

Frederik Heber <heber@…>

Children:

5ef341

Parents:

d392067

git-author:

Frederik Heber <heber@…> (07/06/12 20:04:27)

git-committer:

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

Message:

Extracted performing frequency calculation into own function.

File:

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

src/bin/mpqc/mpqc.cc

@@ -960 +960 @@
 }
 
+/** Performs frequency calculation.
+ *
+ * \param mole molecular energy object
+ * \param molhess molecular hessian object
+ * \param molfreq molecular frequency object
+ */
+void performFrequencyCalculation(
+    Ref<MolecularEnergy> &mole,
+    Ref<MolecularHessian> &molhess,
+    Ref<MolecularFrequencies> &molfreq
+
+    )
+{
+  RefSymmSCMatrix xhessian;
+  if (molhess.nonnull()) {
+    // if "hess" input was given, use it to compute the hessian
+    xhessian = molhess->cartesian_hessian();
+  }
+  else if (mole->hessian_implemented()) {
+    // if mole can compute the hessian, use that hessian
+    xhessian = mole->get_cartesian_hessian();
+  }
+  else if (mole->gradient_implemented()) {
+    // if mole can compute gradients, use gradients at finite
+    // displacements to compute the hessian
+    molhess = new FinDispMolecularHessian(mole);
+    xhessian = molhess->cartesian_hessian();
+  }
+  else {
+    ExEnv::out0() << "mpqc: WARNING: Frequencies cannot be computed" << endl;
+  }
+
+  if (xhessian.nonnull()) {
+    char *hessfile = SCFormIO::fileext_to_filename(".hess");
+    MolecularHessian::write_cartesian_hessian(hessfile,
+                                              mole->molecule(), xhessian);
+    delete[] hessfile;
+
+    molfreq->compute_frequencies(xhessian);
+    // DEGENERACY IS NOT CORRECT FOR NON-SINGLET CASES:
+    molfreq->thermochemistry(1);
+  }
+}
+
 int
 try_main(int argc, char *argv[])
@@ -1205 +1249 @@
   // Frequency calculation.
   if (ready_for_freq && molfreq.nonnull()) {
-    RefSymmSCMatrix xhessian;
-    if (molhess.nonnull()) {
-      // if "hess" input was given, use it to compute the hessian
-      xhessian = molhess->cartesian_hessian();
-    }
-    else if (mole->hessian_implemented()) {
-      // if mole can compute the hessian, use that hessian
-      xhessian = mole->get_cartesian_hessian();
-    }
-    else if (mole->gradient_implemented()) {
-      // if mole can compute gradients, use gradients at finite
-      // displacements to compute the hessian
-      molhess = new FinDispMolecularHessian(mole);
-      xhessian = molhess->cartesian_hessian();
-    }
-    else {
-      ExEnv::out0() << "mpqc: WARNING: Frequencies cannot be computed" << endl;
-    }
-
-    if (xhessian.nonnull()) {
-      char *hessfile = SCFormIO::fileext_to_filename(".hess");
-      MolecularHessian::write_cartesian_hessian(hessfile,
-                                                mole->molecule(), xhessian);
-      delete[] hessfile;
-
-      molfreq->compute_frequencies(xhessian);
-      // DEGENERACY IS NOT CORRECT FOR NON-SINGLET CASES:
-      molfreq->thermochemistry(1);
-    }
+    performFrequencyCalculation(mole, molhess, molfreq);
   }