2019-01-25 11:39:31 +01:00
|
|
|
.\" Man page generated from reStructuredText.
|
|
|
|
|
.
|
2019-06-15 00:20:35 +02:00
|
|
|
.TH "QP_SET_MO_CLASS" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
2019-01-25 11:39:31 +01:00
|
|
|
.SH NAME
|
|
|
|
|
qp_set_mo_class \- | 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
|
|
|
|
|
..
|
|
|
|
|
.sp
|
|
|
|
|
This command sets the orbital classes in an \fI\%EZFIO\fP directory.
|
|
|
|
|
.INDENT 0.0
|
|
|
|
|
.TP
|
|
|
|
|
.B Core
|
|
|
|
|
MOs which are always doubly occupied
|
|
|
|
|
.TP
|
|
|
|
|
.B Deleted
|
|
|
|
|
MOs which are never occupied
|
|
|
|
|
.TP
|
|
|
|
|
.B Active
|
|
|
|
|
MOs in which any number of holes/particles can be made
|
|
|
|
|
.TP
|
|
|
|
|
.B Inactive
|
|
|
|
|
MOs in which only holes can be made
|
|
|
|
|
.TP
|
|
|
|
|
.B Virtual
|
|
|
|
|
MOs in which only particles can be made
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.sp
|
|
|
|
|
To avoid errors, all the MOs should be given a class.
|
|
|
|
|
The range of MOs are given like the ranges in \fI\%SLURM\fP commands. For example,
|
|
|
|
|
\fB"[36\-53,72\-107,126\-131]"\fP\&.
|
|
|
|
|
.sp
|
|
|
|
|
\fBTIP:\fP
|
|
|
|
|
.INDENT 0.0
|
|
|
|
|
.INDENT 3.5
|
|
|
|
|
To quickly setup a frozen core calculation, the script qp_set_frozen_core
|
|
|
|
|
can be used.
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.SH USAGE
|
|
|
|
|
.INDENT 0.0
|
|
|
|
|
.INDENT 3.5
|
|
|
|
|
.sp
|
|
|
|
|
.nf
|
|
|
|
|
.ft C
|
|
|
|
|
qp_set_mo_class [\-a <range>] [\-c <range>] [\-d <range>] [\-h] [\-i <range>]
|
|
|
|
|
[\-q] [\-v <range>] [\-\-] EZFIO_DIR
|
|
|
|
|
.ft P
|
|
|
|
|
.fi
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.INDENT 0.0
|
|
|
|
|
.TP
|
|
|
|
|
.B \-a, \-\-act=<range>
|
|
|
|
|
Range of active orbitals
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.INDENT 0.0
|
|
|
|
|
.TP
|
|
|
|
|
.B \-c, \-\-core=<range>
|
|
|
|
|
Range of core orbitals
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.INDENT 0.0
|
|
|
|
|
.TP
|
|
|
|
|
.B \-d, \-\-del=<range>
|
|
|
|
|
Range of deleted orbitals
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.INDENT 0.0
|
|
|
|
|
.TP
|
|
|
|
|
.B \-i, \-\-inact=<range>
|
|
|
|
|
Range of inactive orbitals
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.INDENT 0.0
|
|
|
|
|
.TP
|
|
|
|
|
.B \-q, \-\-query
|
|
|
|
|
Print the MO classes
|
|
|
|
|
.UNINDENT
|
|
|
|
|
.INDENT 0.0
|
|
|
|
|
.TP
|
|
|
|
|
.B \-v, \-\-virt=<range>
|
|
|
|
|
Range of virtual orbitals
|
|
|
|
|
.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.
|
|
|
|
|
.
|
