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 104 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 104 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.

See also

The documentation of the print_wf program.