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https://github.com/QuantumPackage/qp2.git
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260 lines
2.6 KiB
Groff
260 lines
2.6 KiB
Groff
.\" Man page generated from reStructuredText.
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.TH "QP_SET_FROZEN_CORE" "1" "Jun 15, 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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.
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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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Automatically finds \fIn\fP, the number of core electrons. Calls
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qp_set_mo_class setting all MOs as \fBActive\fP, except the
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n/2 first ones which are set as \fBCore\fP\&. If pseudo\-potentials
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are used, all the MOs are set as \fBActive\fP\&.
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.TS
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center;
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|l|l|l|l|.
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_
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T{
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Range
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T} T{
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Default
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T} T{
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Small
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T} T{
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Large
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T}
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_
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T{
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H \-> He
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T} T{
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0
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T} T{
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0
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T} T{
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0
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T}
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_
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T{
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Li \-> Be
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T} T{
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0
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T} T{
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0
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T} T{
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2
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T}
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_
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T{
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B \-> Ne
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T} T{
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2
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T} T{
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2
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T} T{
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2
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T}
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_
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T{
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Na \-> Mg
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T} T{
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2
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T} T{
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2
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T} T{
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10
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T}
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_
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T{
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Al \-> Ar
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T} T{
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10
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T} T{
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2
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T} T{
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10
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T}
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_
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T{
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K \-> Ca
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T} T{
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10
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T} T{
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10
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T} T{
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18
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T}
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_
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T{
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Sc \-> Zn
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T} T{
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10
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T} T{
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10
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T} T{
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18
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T}
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_
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T{
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Ga \-> Kr
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T} T{
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18
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T} T{
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10
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T} T{
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18
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T}
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_
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T{
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Rb \-> Sr
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T} T{
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18
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T} T{
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18
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T} T{
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36
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T}
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_
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T{
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Y \-> Cd
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T} T{
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18
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T} T{
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18
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T} T{
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36
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T}
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_
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T{
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In \-> Xe
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T} T{
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36
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T} T{
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18
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T} T{
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36
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T}
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_
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T{
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Cs \-> Ba
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T} T{
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36
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T} T{
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36
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T} T{
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54
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T}
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_
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T{
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La \-> Hg
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T} T{
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36
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T} T{
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36
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T} T{
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54
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T}
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_
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T{
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Tl \-> Rn
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T} T{
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54
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T} T{
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36
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T} T{
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54
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T}
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_
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T{
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Fr \-> Ra
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T} T{
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54
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T} T{
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54
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T} T{
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86
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T}
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_
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T{
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Ac \-> Cn
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T} T{
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54
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T} T{
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54
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T} T{
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86
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T}
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_
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T{
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Nh \-> Og
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T} T{
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86
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T} T{
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54
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T} T{
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86
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T}
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_
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.TE
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.sp
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For elements on the right of the periodic table, \fIqp_set_frozen_core\fP
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will work as expected. But for elements on the left, a small core will
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be chosen. For example, a Carbon atom will have 2 core electrons, but a
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Lithium atom will have 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|\-\-query] [(\-l|\-s|\-\-large|\-\-small) 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 \-q, \-\-query
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Prints in the standard output the number of core electrons.
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.UNINDENT
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.INDENT 0.0
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.TP
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.B \-s, \-\-small
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Use a small core.
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.UNINDENT
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.INDENT 0.0
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.TP
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.B \-l, \-\-large
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Use a large core.
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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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2019, A. Scemama, E. Giner
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.\" Generated by docutils manpage writer.
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