mirror of
https://github.com/LCPQ/quantum_package
synced 2024-09-27 03:51:01 +02:00
104 lines
2.4 KiB
Groff
104 lines
2.4 KiB
Groff
.\" Man page generated from reStructuredText.
|
|
.
|
|
.TH "QP_EDIT" "1" "Jan 14, 2019" "2.0" "Quantum Package"
|
|
.SH NAME
|
|
qp_edit \- | 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
|
|
This command reads the content of the \fI\%EZFIO\fP directory and creates a temporary
|
|
file containing the data. The data is presented as a \fIReStructured Text\fP (rst)
|
|
document, where each section corresponds to the corresponding \fIQuantum Package\fP module.
|
|
The content of the file can be modified to change the input parameters. When
|
|
the text editor is closed, the updated data is saved into the \fI\%EZFIO\fP directory.
|
|
.sp
|
|
\fBNOTE:\fP
|
|
.INDENT 0.0
|
|
.INDENT 3.5
|
|
The text editor which will be opened is defined by the \fBEDITOR\fP
|
|
environment variable.
|
|
.UNINDENT
|
|
.UNINDENT
|
|
.sp
|
|
\fBWARNING:\fP
|
|
.INDENT 0.0
|
|
.INDENT 3.5
|
|
When the wave function is too large (more than 10 000 determinants), the
|
|
determinants are not displayed.
|
|
.UNINDENT
|
|
.UNINDENT
|
|
.SH USAGE
|
|
.INDENT 0.0
|
|
.INDENT 3.5
|
|
.sp
|
|
.nf
|
|
.ft C
|
|
qp_edit [FLAGS] <EZFIO_DIRECTORY>
|
|
Flags :
|
|
[\-c] [\-ndet int]
|
|
[\-state int] [\-help]
|
|
.ft P
|
|
.fi
|
|
.UNINDENT
|
|
.UNINDENT
|
|
.INDENT 0.0
|
|
.TP
|
|
.B \-c
|
|
Checks the input data
|
|
.UNINDENT
|
|
.INDENT 0.0
|
|
.TP
|
|
.B \-ndet <int>
|
|
Truncates the wavefunction to the target number of determinants
|
|
.UNINDENT
|
|
.INDENT 0.0
|
|
.TP
|
|
.B \-state <int>
|
|
Pick the target state as a new wavefunction.
|
|
.UNINDENT
|
|
.INDENT 0.0
|
|
.TP
|
|
.B \-help
|
|
Print the help text and exits
|
|
.UNINDENT
|
|
.sp
|
|
Here is a short list of important control parameters :
|
|
.INDENT 0.0
|
|
.TP
|
|
.B read_wf
|
|
If \fBfalse\fP, initialize the calculation with a single\-determinant wave
|
|
function. If \fBtrue\fP, initialize the calculation with the wave function stored
|
|
in the \fI\%EZFIO\fP directory.
|
|
.UNINDENT
|
|
.SH AUTHOR
|
|
A. Scemama, E. Giner
|
|
.SH COPYRIGHT
|
|
2018, A. Scemama, E. Giner
|
|
.\" Generated by docutils manpage writer.
|
|
.
|