Changeset 05c6bc for src/bin/mpqc

Timestamp:

Jul 10, 2012, 1:15:50 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Children:

1c7075

Parents:

9b827f

git-author:

Frederik Heber <heber@…> (07/06/12 19:40:51)

git-committer:

Frederik Heber <heber@…> (07/10/12 13:15:50)

Message:

Extracted checking of basis set against given limit into own function.

File:

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

src/bin/mpqc/mpqc.cc

@@ -867 +867 @@
 }
 
+/** Checks whether limit on command-line exceeds the basis functions.
+ *
+ * \param options parsed command-line options
+ * \param mole molecular energy object
+ * \return 0 - not exceeded, 1 - exceeded
+ */
+int checkBasisSetLimit(
+    GetLongOpt &options,
+    Ref<MolecularEnergy> &mole
+    )
+{
+  int check = (options.retrieve("c") != 0);
+  int limit = atoi(options.retrieve("l"));
+  if (limit) {
+    Ref<Wavefunction> wfn; wfn << mole;
+    if (wfn.nonnull() && wfn->ao_dimension()->n() > limit) {
+      ExEnv::out0() << endl << indent
+           << "The limit of " << limit << " basis functions has been exceeded."
+           << endl;
+      check = 1;
+    }
+  }
+  return check;
+}
+
 int
 try_main(int argc, char *argv[])
@@ -1031 +1056 @@
 
   // see if frequencies are wanted
-
   Ref<MolecularHessian> molhess;
   molhess << keyval->describedclassvalue("hess");
   Ref<MolecularFrequencies> molfreq;
   molfreq << keyval->describedclassvalue("freq");
-  
-  int check = (options.retrieve("c") != 0);
-  int limit = atoi(options.retrieve("l"));
-  if (limit) {
-    Ref<Wavefunction> wfn; wfn << mole;
-    if (wfn.nonnull() && wfn->ao_dimension()->n() > limit) {
-      ExEnv::out0() << endl << indent
-           << "The limit of " << limit << " basis functions has been exceeded."
-           << endl;
-      check = 1;
-    }
-  }
-
+
+  // check basis set limit
+  const int check = checkBasisSetLimit(options, mole);
   if (check) {
     ExEnv::out0() << endl << indent