9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-21 20:12:10 +02:00
qp2/man/qp_set_mo_class.1

112 lines
2.2 KiB
Groff

.\" Man page generated from reStructuredText.
.
.TH "QP_SET_MO_CLASS" "1" "Jun 15, 2019" "2.0" "Quantum Package"
.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, A. Scemama, E. Giner
.\" Generated by docutils manpage writer.
.