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78 lines
1.5 KiB
Groff
78 lines
1.5 KiB
Groff
.\" Man page generated from reStructuredText.
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.TH "SAVE_ORTHO_MOS" "1" "Jun 15, 2019" "2.0" "Quantum Package"
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.SH NAME
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save_ortho_mos \- | Quantum Package >
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.
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.nr rst2man-indent-level 0
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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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Save orthonormalized MOs in the EZFIO.
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.sp
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This program reads the current MOs, computes the corresponding overlap matrix in the MO basis
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.sp
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and perform a Lowdin orthonormalization : MO_{new} = S^{\-1/2} MO_{guess}\&.
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.sp
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Thanks to the Lowdin orthonormalization, the new MOs are the most similar to the guess MOs.
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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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\fBorthonormalize_mos()\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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.IP \(bu 2
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\fBmo_label\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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.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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