.\" Man page generated from reStructuredText. . .TH "PRINTING" "1" "Mar 07, 2019" "2.0" "Quantum Package" .SH NAME printing \- | Quantum Package > . .nr rst2man-indent-level 0 . .de1 rstReportMargin \\$1 \\n[an-margin] level \\n[rst2man-indent-level] level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] - \\n[rst2man-indent0] \\n[rst2man-indent1] \\n[rst2man-indent2] .. .de1 INDENT .\" .rstReportMargin pre: . RS \\$1 . nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin] . nr rst2man-indent-level +1 .\" .rstReportMargin post: .. .de UNINDENT . RE .\" indent \\n[an-margin] .\" old: \\n[rst2man-indent\\n[rst2man-indent-level]] .nr rst2man-indent-level -1 .\" new: \\n[rst2man-indent\\n[rst2man-indent-level]] .in \\n[rst2man-indent\\n[rst2man-indent-level]]u .. .sp Once obtained the near\-FCI energy, one can also take a closer look at the wave function stored in the \fI\%EZFIO\fP database. If the wave function contains less than 10^4 determinants, you can directly read it with the qp_edit command. Just run .INDENT 0.0 .INDENT 3.5 .sp .nf .ft C qp_edit file.ezfio .ft P .fi .UNINDENT .UNINDENT .sp \fBIMPORTANT:\fP .INDENT 0.0 .INDENT 3.5 The qp_edit mode virtually makes human\-friendly the architecture of the \fI\%EZFIO\fP database through the use of a the text editor defined by the \fBEDITOR\fP environment variable. .UNINDENT .UNINDENT .sp Then, look for the word \fIhand\fP when you are in the qp_edit mode. If the research is negative, then it means that the wave function stored in the \fI\%EZFIO\fP database is too large to be edited interactively in qp_edit mode. An alternative is to use the \fBprint_wf\fP command: .INDENT 0.0 .INDENT 3.5 .sp .nf .ft C qp_run print_wf file.ezfio | tee file.ezfio.fci_natorb.wf .ft P .fi .UNINDENT .UNINDENT .sp This program will, by default, print out the first 10^4 determinants whatever the size of the wave function stored in the \fI\%EZFIO\fP directory. If you want to change the number of printed Slater determinants, just change the \fBdeterminants n_det_print_wf\fP keyword using the qp_edit tool. .sp \fBSEE ALSO:\fP .INDENT 0.0 .INDENT 3.5 The documentation of the print_wf program. .UNINDENT .UNINDENT .SH AUTHOR A. Scemama, E. Giner .SH COPYRIGHT 2019, A. Scemama, E. Giner .\" Generated by docutils manpage writer. .