mirror of
https://github.com/LCPQ/quantum_package
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116 lines
2.6 KiB
Groff
116 lines
2.6 KiB
Groff
.\" Man page generated from reStructuredText.
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.TH "QPSH" "1" "Jan 16, 2019" "2.0" "Quantum Package"
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.SH NAME
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qpsh \- | Quantum Package >
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.
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.nr rst2man-indent-level 0
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.
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.de1 rstReportMargin
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\\$1 \\n[an-margin]
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level \\n[rst2man-indent-level]
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level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
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-
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\\n[rst2man-indent0]
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\\n[rst2man-indent1]
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\\n[rst2man-indent2]
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..
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.de1 INDENT
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.\" .rstReportMargin pre:
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. RS \\$1
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. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
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. nr rst2man-indent-level +1
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.\" .rstReportMargin post:
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..
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.de UNINDENT
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. RE
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.\" indent \\n[an-margin]
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.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
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.nr rst2man-indent-level -1
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.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
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.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
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..
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.sp
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\fBqpsh\fP is the \fIQuantum Package\fP shell. It is a
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.nf
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|Bash|
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.fi
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shell with all
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the required evironment variables loaded, a modified prompt, and the
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qp command.
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.sp
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This command reads the content of the \fI\%EZFIO\fP directory and creates a temporary
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file containing the data. The data is presented as a \fIReStructured Text\fP (rst)
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document, where each section corresponds to the corresponding \fIQuantum Package\fP module. The
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content of the file can be modified to change the input parameters. When the
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text editor is closed, the updated data is saved into the \fI\%EZFIO\fP directory.
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.sp
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\fBNOTE:\fP
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.INDENT 0.0
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.INDENT 3.5
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The text editor which will be opened is defined by the \fBEDITOR\fP
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environment variable. If this variable is not set, the \fBvi\fP
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text editor will be used by default.
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.UNINDENT
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.UNINDENT
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.sp
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\fBWARNING:\fP
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.INDENT 0.0
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.INDENT 3.5
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When the wave function is too large (more than 10 000 determinants), the
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determinants are not displayed.
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.UNINDENT
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.UNINDENT
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.SH USAGE
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.INDENT 0.0
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.INDENT 3.5
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.sp
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.nf
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.ft C
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qp_edit [\-c] [\-h] [\-n <int>] [\-s <range>] [\-\-] EZFIO_DIR
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.ft P
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.fi
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.UNINDENT
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.UNINDENT
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.INDENT 0.0
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.TP
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.B \-c, \-\-check
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Checks the input data
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.UNINDENT
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.INDENT 0.0
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.TP
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.B \-h, \-\-help
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Print the help text and exits
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.UNINDENT
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.INDENT 0.0
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.TP
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.B \-n, \-\-ndet=<int>
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Truncates the wavefunction to the target number of determinants
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.UNINDENT
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.INDENT 0.0
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.TP
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.B \-s, \-\-state=<range>
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Select the states to extract from the \fI\%EZFIO\fP directory, using the same conventions
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as qp_set_mo_class\&. See example below.
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.UNINDENT
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.SH EXAMPLE
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.INDENT 0.0
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.INDENT 3.5
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.sp
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.nf
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.ft C
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qp_edit \-\-state="[1,3\-5]" test.ezfio
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.ft P
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.fi
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.UNINDENT
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.UNINDENT
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.sp
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Removes all states except states 1,3,4 and 5 from \fBtest.ezfio\fP\&. The
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resulting \fI\%EZFIO\fP directory has 4 states.
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.SH AUTHOR
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A. Scemama, E. Giner
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.SH COPYRIGHT
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2018, A. Scemama, E. Giner
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.\" Generated by docutils manpage writer.
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