mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-03 20:53:54 +01:00
74 lines
1.5 KiB
Groff
74 lines
1.5 KiB
Groff
.\" Man page generated from reStructuredText.
|
||
.
|
||
.TH "FOUR_IDX_TRANSFORM" "1" "Jan 25, 2019" "2.0" "Quantum Package"
|
||
.SH NAME
|
||
four_idx_transform \- | 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
|
||
4\-index transformation of two\-electron integrals from AO to MO integrals.
|
||
.sp
|
||
This program will compute the two\-electron integrals on the MO basis and store it into the \fI\%EZFIO\fP folder.
|
||
.sp
|
||
This program can be useful if the AO –> MO transformation is an expensive step by itself.
|
||
.sp
|
||
Needs:
|
||
.INDENT 0.0
|
||
.INDENT 2.0
|
||
.IP \(bu 2
|
||
\fBio_mo_two_e_integrals\fP
|
||
.UNINDENT
|
||
.INDENT 2.0
|
||
.IP \(bu 2
|
||
\fBmo_two_e_integrals_in_map\fP
|
||
.UNINDENT
|
||
.INDENT 2.0
|
||
.UNINDENT
|
||
.UNINDENT
|
||
.sp
|
||
Touches:
|
||
.INDENT 0.0
|
||
.INDENT 2.0
|
||
.IP \(bu 2
|
||
\fBio_mo_two_e_integrals\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.
|
||
.
|