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

Important

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_wf command:

qp_run print_wf file.ezfio | tee file.ezfio.fci_natorb.wf

This program will, by default, print out the first \(10^4\) determinants whatever the size of the wave function stored in the EZFIO folder. If you want to change the number of printed Slater determinants, just change the determinants n_det_print_wf keyword using the qp_edit tool.