Changeset 027140 for src/bin

Timestamp:

Jun 8, 2012, 5:45:06 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Children:

d11832

Parents:

31c708

Message:

Added output of number of AOs, AO density matrix, and name of basis set.

• this is a first test of whether we find and may access the necessary components for outputting the density to the multigrid solver.

File:

• src/bin/mpqc/mpqc.cc (modified) (1 diff)

src/bin/mpqc/mpqc.cc

@@ -949 +949 @@
          << endl;
   }
-
   if (parsedkv.nonnull()) print_unseen(parsedkv, input);
 
   if (print_timings)
     if (tim.nonnull()) tim->print(ExEnv::out0());
+
+  // here, we may gather the results
+  // we start to construct the MPQC_Data object
+  {
+     Ref<Wavefunction> wfn;
+     wfn << mole;
+     ExEnv::out0() << "The number of atomic orbitals: " << wfn->ao_dimension()->n() << endl;
+     ExEnv::out0() << "The AO density matrix is ";
+     wfn->ao_density()->print(ExEnv::out0());
+     ExEnv::out0() << "The Gaussian basis is " << wfn->basis()->name() << endl;
+  }
+
 
   delete[] basename;