Printing the near-FCI wave function

Once obtained the near-FCI energy, one can also take a closer look at the wave function stored in the EZFIO database. If the wave function contains less than \(10^4\) determinants, you can directly read it with the qp_edit command. Just run

qp_edit file.ezfio


The qp_edit mode virtually makes human-friendly the architecture of the EZFIO database through the use of a the text editor defined by the EDITOR environment variable.

Then, look for the word hand when you are in the qp_edit mode. If the research is negative, then it means that the wave function stored in the EZFIO database is too large to be edited interactively in qp_edit mode. An alternative is to use the print_ci_vectors program:

qp_run print_ci_vectors file.ezfio > tee

This program will, by default, print out the full set of determinants, whatever the size of the wave function stored in the EZFIO directory.

See also

To get some additional information on the wave function, you can use the print_wf program.