qp2/man/printing.1

.\" Man page generated from reStructuredText.
.
.TH "PRINTING" "1" "Jun 15, 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
print_ci_vectors program:
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
qp_run print_ci_vectors file.ezfio > tee file.ezfio.wf
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
This program will, by default, print out the full set of determinants, whatever
the size of the wave function stored in the \fI\%EZFIO\fP directory.
.sp
\fBSEE ALSO:\fP
.INDENT 0.0
.INDENT 3.5
To get some additional information on the wave function, you can use
the print_wf program.
.UNINDENT
.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019, A. Scemama, E. Giner
.\" Generated by docutils manpage writer.
.