Iterating density matrix
The density matrix is then reformed using the occupied set of eigenvectors,
i.e., the lowest three levels. This yields:
Density Matrix (eV)
| Atom |
1 |
2 |
3 |
4 |
5 |
6 |
| 1 |
1.0000 |
|
|
|
|
|
| 2 |
0.6667 |
1.0000 |
|
|
|
|
| 3 |
0.0000 |
0.6667 |
1.0000 |
|
|
|
| 4 |
-0.3333 |
0.0000 |
0.6667 |
1.0000 |
|
|
| 5 |
0.0000 |
-0.3333 |
0.0000 |
0.6667 |
1.0000 |
|
| 6 |
0.6667 |
0.0000 |
-0.3333 |
0.0000 |
0.6667 |
1.0000 |
Verify that the density matrix is correct.