9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-11 02:11:30 +02:00
qp2/man/save_ortho_mos.1

78 lines
1.5 KiB
Groff

.\" Man page generated from reStructuredText.
.
.TH "SAVE_ORTHO_MOS" "1" "Jun 15, 2019" "2.0" "Quantum Package"
.SH NAME
save_ortho_mos \- | Quantum Package >
.
.nr rst2man-indent-level 0
.
.de1 rstReportMargin
\\$1 \\n[an-margin]
level \\n[rst2man-indent-level]
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
-
\\n[rst2man-indent0]
\\n[rst2man-indent1]
\\n[rst2man-indent2]
..
.de1 INDENT
.\" .rstReportMargin pre:
. RS \\$1
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
. nr rst2man-indent-level +1
.\" .rstReportMargin post:
..
.de UNINDENT
. RE
.\" indent \\n[an-margin]
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
.nr rst2man-indent-level -1
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
..
.INDENT 0.0
.INDENT 3.5
Save orthonormalized MOs in the EZFIO.
.sp
This program reads the current MOs, computes the corresponding overlap matrix in the MO basis
.sp
and perform a Lowdin orthonormalization : MO_{new} = S^{\-1/2} MO_{guess}\&.
.sp
Thanks to the Lowdin orthonormalization, the new MOs are the most similar to the guess MOs.
.sp
Calls:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBorthonormalize_mos()\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBsave_mos()\fP
.UNINDENT
.INDENT 2.0
.UNINDENT
.UNINDENT
.sp
Touches:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBmo_coef\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBmo_label\fP
.UNINDENT
.INDENT 2.0
.UNINDENT
.UNINDENT
.UNINDENT
.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019, A. Scemama, E. Giner
.\" Generated by docutils manpage writer.
.