94 lines
2.0 KiB
Groff
94 lines
2.0 KiB
Groff
.\" Man page generated from reStructuredText.
|
|
.
|
|
.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
|
.SH NAME
|
|
qp_convert_output_to_ezfio \- | 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 Python script uses the \fI\%resultsFile\fP Python library to gather the
|
|
geometry, AOs and MOs from output files of \fI\%GAMESS\fP or Gaussian, and
|
|
puts this data in an \fI\%EZFIO\fP database. Some constraints are necessary
|
|
in the output file : the run needs to be a single point HF, DFT or
|
|
CAS SCF\&.
|
|
.SH USAGE
|
|
.INDENT 0.0
|
|
.INDENT 3.5
|
|
.sp
|
|
.nf
|
|
.ft C
|
|
qp_convert_output_to_ezfio [\-o EZFIO_DIR] FILE
|
|
.ft P
|
|
.fi
|
|
.UNINDENT
|
|
.UNINDENT
|
|
.INDENT 0.0
|
|
.TP
|
|
.B \-o, \-\-output=EZFIO_DIR
|
|
Renames the \fI\%EZFIO\fP directory. If this option is not present, the
|
|
default name fill be \fBFILE.ezfio\fP
|
|
.UNINDENT
|
|
.sp
|
|
\fBNOTE:\fP
|
|
.INDENT 0.0
|
|
.INDENT 3.5
|
|
All the parameters of the wave functgion need to be presente in the
|
|
output file : complete description of the AO basis set, full set of
|
|
molecular orbitals, etc.
|
|
.sp
|
|
The following keywords are necessary for GAU$$IAN
|
|
.INDENT 0.0
|
|
.INDENT 3.5
|
|
.sp
|
|
.nf
|
|
.ft C
|
|
GFPRINT pop=Full
|
|
.ft P
|
|
.fi
|
|
.UNINDENT
|
|
.UNINDENT
|
|
.UNINDENT
|
|
.UNINDENT
|
|
.SH EXAMPLE
|
|
.INDENT 0.0
|
|
.INDENT 3.5
|
|
.sp
|
|
.nf
|
|
.ft C
|
|
qp_convert_output_to_ezfio h2o.out \-o h2o
|
|
.ft P
|
|
.fi
|
|
.UNINDENT
|
|
.UNINDENT
|
|
.SH AUTHOR
|
|
A. Scemama, E. Giner
|
|
.SH COPYRIGHT
|
|
2019, A. Scemama, E. Giner
|
|
.\" Generated by docutils manpage writer.
|
|
.
|