mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-27 13:53:29 +01:00
116 lines
2.5 KiB
Groff
116 lines
2.5 KiB
Groff
.\" Man page generated from reStructuredText.
|
|
.
|
|
.TH "SCF" "1" "May 28, 2019" "2.0" "Quantum Package"
|
|
.SH NAME
|
|
scf \- | 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
|
|
The \fI\%scf\fP program performs \fIRestricted\fP Hartree\-Fock
|
|
calculations (the spatial part of the MOs is common for alpha and beta
|
|
spinorbitals).
|
|
.sp
|
|
It performs the following actions:
|
|
.INDENT 0.0
|
|
.IP 1. 3
|
|
Compute/Read all the one\- and two\-electron integrals, and store them
|
|
in memory
|
|
.IP 2. 3
|
|
Check in the \fI\%EZFIO\fP database if there is a set of MOs\&.
|
|
If there is, it will read them as initial guess. Otherwise, it will
|
|
create a guess.
|
|
.IP 3. 3
|
|
Perform the SCF iterations
|
|
.UNINDENT
|
|
.sp
|
|
For the keywords related to the SCF procedure, see the \fBscf_utils\fP
|
|
directory where you will find all options.
|
|
.sp
|
|
At each iteration, the MOs are saved in the \fI\%EZFIO\fP database. Hence,
|
|
if the calculation crashes for any unexpected reason, the calculation
|
|
can be restarted by running again the SCF with the same \fI\%EZFIO\fP
|
|
database.
|
|
.sp
|
|
To start again a fresh SCF calculation, the MOs can be reset by
|
|
running the qp_reset command.
|
|
.sp
|
|
The \fI\%DIIS\fP algorithm is implemented, as well as the \fI\%level\-shifting\fP
|
|
method. If the SCF does not converge, try again with a higher value of
|
|
\fBlevel_shift\fP\&.
|
|
.sp
|
|
Calls:
|
|
.INDENT 0.0
|
|
.INDENT 2.0
|
|
.IP \(bu 2
|
|
\fBcreate_guess()\fP
|
|
.UNINDENT
|
|
.INDENT 2.0
|
|
.IP \(bu 2
|
|
\fBorthonormalize_mos()\fP
|
|
.UNINDENT
|
|
.INDENT 2.0
|
|
.IP \(bu 2
|
|
\fBrun()\fP
|
|
.UNINDENT
|
|
.UNINDENT
|
|
.sp
|
|
Touches:
|
|
.INDENT 0.0
|
|
.INDENT 2.0
|
|
.IP \(bu 2
|
|
\fBfock_matrix_ao_alpha\fP
|
|
.IP \(bu 2
|
|
\fBfock_matrix_ao_alpha\fP
|
|
.IP \(bu 2
|
|
\fBfock_matrix_ao_alpha\fP
|
|
.UNINDENT
|
|
.INDENT 2.0
|
|
.IP \(bu 2
|
|
\fBfock_matrix_ao_alpha\fP
|
|
.IP \(bu 2
|
|
\fBmo_coef\fP
|
|
.IP \(bu 2
|
|
\fBlevel_shift\fP
|
|
.UNINDENT
|
|
.INDENT 2.0
|
|
.IP \(bu 2
|
|
\fBmo_coef\fP
|
|
.IP \(bu 2
|
|
\fBmo_label\fP
|
|
.UNINDENT
|
|
.UNINDENT
|
|
.UNINDENT
|
|
.UNINDENT
|
|
.SH AUTHOR
|
|
A. Scemama, E. Giner
|
|
.SH COPYRIGHT
|
|
2019, A. Scemama, E. Giner
|
|
.\" Generated by docutils manpage writer.
|
|
.
|