Changes in src/config.cpp [1a6bda:ad011c]

File:

• src/config.cpp (modified) (3 diffs)

src/config.cpp

@@ -60 +60 @@
   FastParsing(false),
   Deltat(0.01),
+  basis(""),
   databasepath(NULL),
   DoConstrainedMD(0),
@@ -116 +117 @@
   strcpy(pseudopotpath,"not specified");
   configname[0]='\0';
+  basis = "3-21G";
 };
 
@@ -784 +786 @@
     *output << ")" << endl;
     *output << "basis<GaussianBasisSet>: (" << endl;
-    *output << "\tname = \"3-21G\"" << endl;
+    *output << "\tname = \"" << basis << "\"" << endl;
     *output << "\tmolecule = $:molecule" << endl;
     *output << ")" << endl;