Changeset d11832

Timestamp:

Jun 8, 2012, 6:01:53 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Children:

62dabe

Parents:

027140

Message:

Added as temporary output all that is needed to get density on a grid.

• with this we are complete, the rest is only correct multiplication and how to get a value at a specific site r.

File:

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

src/bin/mpqc/mpqc.cc

@@ -963 +963 @@
      wfn->ao_density()->print(ExEnv::out0());
      ExEnv::out0() << "The Gaussian basis is " << wfn->basis()->name() << endl;
+     ExEnv::out0() << "The Gaussians sit at the following centers: " << endl;
+     for (int nr = 0; nr< wfn->basis()->ncenter(); ++nr) {
+       ExEnv::out0() << nr << " basis function has its center at ";
+       for (int i=0; i < 3; ++i)
+           ExEnv::out0() << wfn->basis()->r(nr,i) << "\t";
+       ExEnv::out0() << endl;
+     }
+     // GaussianShell is the actual orbital functionas it seems ...
+     ExEnv::out0() << "There are the following Gaussian Shells: " << endl;
+     for (int nr = 0; nr< wfn->basis()->nshell(); ++nr) {
+       ExEnv::out0() << "Shell nr. " << nr << ": ";
+       (*wfn->basis())[nr].print(ExEnv::out0());
+     }
   }