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https://github.com/LCPQ/quantum_package
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84 lines
2.2 KiB
Groff
84 lines
2.2 KiB
Groff
.\" Man page generated from reStructuredText.
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.TH "PRINTING" "1" "Jan 17, 2019" "2.0" "Quantum Package"
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.SH NAME
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printing \- | 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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Once obtained the near FCI energy, one can also take a closer look at the wave function stored in the \fI\%EZFIO\fP database.
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If the wave function contains less than 10^4 determinants, you can directly read it with the
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qp_edit command. Just run
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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 file.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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\fBIMPORTANT:\fP
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.INDENT 0.0
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.INDENT 3.5
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The qp_edit mode virtually makes human\-friendly the architecture of the \fI\%EZFIO\fP database
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through \fIvim\fP\-like editor.
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.UNINDENT
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.UNINDENT
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.sp
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Then, look for the word “hand” when you are in the qp_edit mode. If the research is negative,
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then it means that the wave function stored in the \fI\%EZFIO\fP database is too large to be edited
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interactively in qp_edit mode. An alternative is to use the \fBprint_wf\fP command:
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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_run print_wf file.ezfio | tee file.ezfio.fci_natorb.wf
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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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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 folder. 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.
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.sp
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\fBSEE ALSO:\fP
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.INDENT 0.0
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.INDENT 3.5
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The documentation of the print_wf program.
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.UNINDENT
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.UNINDENT
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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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