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.