2019-01-25 11:39:31 +01:00
|
|
|
.\" Man page generated from reStructuredText.
|
|
|
|
|
.
|
2019-06-15 00:20:35 +02:00
|
|
|
.TH "PRINTING" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
2019-01-25 11:39:31 +01:00
|
|
|
.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
|
2019-01-25 14:54:22 +01:00
|
|
|
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
|
2019-01-25 11:39:31 +01:00
|
|
|
.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
|
2019-01-25 14:54:22 +01:00
|
|
|
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.
|
2019-01-25 11:39:31 +01:00
|
|
|
.UNINDENT
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.sp
|
2019-01-25 14:54:22 +01:00
|
|
|
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
|
2019-03-07 17:49:59 +01:00
|
|
|
print_ci_vectors program:
|
2019-01-25 11:39:31 +01:00
|
|
|
.INDENT 0.0
|
|
|
|
|
.INDENT 3.5
|
|
|
|
|
.sp
|
|
|
|
|
.nf
|
|
|
|
|
.ft C
|
2019-03-07 17:49:59 +01:00
|
|
|
qp_run print_ci_vectors file.ezfio > tee file.ezfio.wf
|
2019-01-25 11:39:31 +01:00
|
|
|
.ft P
|
|
|
|
|
.fi
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.sp
|
2019-03-07 17:49:59 +01:00
|
|
|
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.
|
2019-01-25 11:39:31 +01:00
|
|
|
.sp
|
|
|
|
|
\fBSEE ALSO:\fP
|
|
|
|
|
.INDENT 0.0
|
|
|
|
|
.INDENT 3.5
|
2019-03-07 17:49:59 +01:00
|
|
|
To get some additional information on the wave function, you can use
|
|
|
|
|
the print_wf program.
|
2019-01-25 11:39:31 +01:00
|
|
|
.UNINDENT
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.SH AUTHOR
|
|
|
|
|
A. Scemama, E. Giner
|
|
|
|
|
.SH COPYRIGHT
|
2019-01-25 14:54:22 +01:00
|
|
|
2019, A. Scemama, E. Giner
|
2019-01-25 11:39:31 +01:00
|
|
|
.\" Generated by docutils manpage writer.
|
|
|
|
|
.
|
