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90 lines
1.6 KiB
Groff
90 lines
1.6 KiB
Groff
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.\" Man page generated from reStructuredText.
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.TH "SORT_BY_FOCK_ENERGIES" "1" "Jun 15, 2019" "2.0" "Quantum Package"
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.SH NAME
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sort_by_fock_energies \- | 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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.INDENT 0.0
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.INDENT 3.5
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Program that saves the current MOs ordered by diagonal element of the Fock operator.
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.sp
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Warning : the Fock operator, and therefore its matrix elements, depends on the occupancy.
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.sp
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Needs:
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.INDENT 0.0
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.INDENT 2.0
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.IP \(bu 2
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\fBfock_matrix_mo\fP
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.IP \(bu 2
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\fBao_num\fP
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.UNINDENT
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.INDENT 2.0
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.IP \(bu 2
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\fBmo_num\fP
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.UNINDENT
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.INDENT 2.0
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.IP \(bu 2
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\fBmo_coef\fP
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.UNINDENT
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.UNINDENT
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.sp
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Calls:
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.INDENT 0.0
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.INDENT 2.0
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.IP \(bu 2
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\fBdsort()\fP
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.UNINDENT
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.INDENT 2.0
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.IP \(bu 2
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\fBsave_mos()\fP
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.UNINDENT
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.INDENT 2.0
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.UNINDENT
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.UNINDENT
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.sp
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Touches:
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.INDENT 0.0
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.INDENT 2.0
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.IP \(bu 2
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\fBmo_coef\fP
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.UNINDENT
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.INDENT 2.0
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.UNINDENT
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.INDENT 2.0
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.UNINDENT
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.UNINDENT
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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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2019, A. Scemama, E. Giner
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.\" Generated by docutils manpage writer.
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.
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