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https://github.com/LCPQ/quantum_package
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65 lines
1.6 KiB
Groff
65 lines
1.6 KiB
Groff
.\" Man page generated from reStructuredText.
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.TH "QP_SET_FROZEN_CORE" "1" "Jan 11, 2019" "2.0" "Quantum Package"
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.SH NAME
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qp_set_frozen_core \- | Quantum Package >
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.
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.nr rst2man-indent-level 0
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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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.de UNINDENT
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. RE
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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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Automatically finds n, the number of core electrons. Calls
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qp_set_mo_class setting all MOs as \fBActive\fP, except the n/2
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first ones which are set as \fBCore\fP\&. If pseudo\-potentials are used, all the
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MOs are set as \fBActive\fP\&.
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.sp
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For elements on the right of the periodic table, \fIqp_set_frozen_core\fP will
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work as expected. But for elements on the left, a small core will be chosen. For
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example, a Carbon atom will have 2 core electrons, but a Lithium atom will have
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zero.
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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_set_frozen_core [\-q] <EZFIO_DIRECTORY>
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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 \-q
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Prints in the standard output the number of core electrons.
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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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