mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 06:53:38 +01:00
98 lines
1.6 KiB
Groff
98 lines
1.6 KiB
Groff
.\" Man page generated from reStructuredText.
|
|
.
|
|
.TH "MOLDEN" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
|
.SH NAME
|
|
molden \- | 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
|
|
Produces a Molden file
|
|
.sp
|
|
Needs:
|
|
.INDENT 0.0
|
|
.INDENT 2.0
|
|
.IP \(bu 2
|
|
\fBnucl_list_shell_aos\fP
|
|
.IP \(bu 2
|
|
\fBmo_occ\fP
|
|
.IP \(bu 2
|
|
\fBezfio_filename\fP
|
|
.IP \(bu 2
|
|
\fBmo_coef\fP
|
|
.IP \(bu 2
|
|
\fBao_coef\fP
|
|
.IP \(bu 2
|
|
\fBao_power\fP
|
|
.UNINDENT
|
|
.INDENT 2.0
|
|
.IP \(bu 2
|
|
\fBfock_matrix_mo\fP
|
|
.IP \(bu 2
|
|
\fBao_num\fP
|
|
.IP \(bu 2
|
|
\fBao_prim_num\fP
|
|
.IP \(bu 2
|
|
\fBmo_num\fP
|
|
.IP \(bu 2
|
|
\fBnucl_coord\fP
|
|
.UNINDENT
|
|
.INDENT 2.0
|
|
.IP \(bu 2
|
|
\fBao_l\fP
|
|
.IP \(bu 2
|
|
\fBnucl_charge\fP
|
|
.IP \(bu 2
|
|
\fBao_expo\fP
|
|
.IP \(bu 2
|
|
\fBelement_name\fP
|
|
.IP \(bu 2
|
|
\fBnucl_num\fP
|
|
.UNINDENT
|
|
.UNINDENT
|
|
.sp
|
|
Calls:
|
|
.INDENT 0.0
|
|
.INDENT 2.0
|
|
.IP \(bu 2
|
|
\fBisort()\fP
|
|
.UNINDENT
|
|
.INDENT 2.0
|
|
.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.
|
|
.
|