10
0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-14 10:03:47 +01:00
QuantumPackage/man/four_idx_transform.1

74 lines
1.5 KiB
Groff
Raw Normal View History

2019-01-25 11:39:31 +01:00
.\" Man page generated from reStructuredText.
.
2019-01-25 14:54:22 +01:00
.TH "FOUR_IDX_TRANSFORM" "1" "Jan 25, 2019" "2.0" "Quantum Package"
2019-01-25 11:39:31 +01:00
.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
2019-01-25 14:54:22 +01:00
4\-index transformation of two\-electron integrals from AO to MO integrals.
2019-01-25 11:39:31 +01:00
.sp
2019-01-25 14:54:22 +01:00
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.
2019-01-25 11:39:31 +01:00
.sp
Needs:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
2019-01-25 14:54:22 +01:00
\fBio_mo_two_e_integrals\fP
2019-01-25 11:39:31 +01:00
.UNINDENT
.INDENT 2.0
.IP \(bu 2
2019-01-25 14:54:22 +01:00
\fBmo_two_e_integrals_in_map\fP
2019-01-25 11:39:31 +01:00
.UNINDENT
.INDENT 2.0
.UNINDENT
.UNINDENT
.sp
2019-01-25 14:54:22 +01:00
Touches:
2019-01-25 11:39:31 +01:00
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
2019-01-25 14:54:22 +01:00
\fBio_mo_two_e_integrals\fP
2019-01-25 11:39:31 +01:00
.UNINDENT
.INDENT 2.0
.UNINDENT
.INDENT 2.0
.UNINDENT
.UNINDENT
.UNINDENT
.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019-01-25 14:54:22 +01:00
2019, A. Scemama, E. Giner
2019-01-25 11:39:31 +01:00
.\" Generated by docutils manpage writer.
.