mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 15:03:37 +01:00
63 lines
1.6 KiB
Groff
63 lines
1.6 KiB
Groff
.\" Man page generated from reStructuredText.
|
|
.
|
|
.TH "INTERFACES" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
|
.SH NAME
|
|
interfaces \- | 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
|
|
A few interfaces to external codes are available.
|
|
.SH * -> QUANTUM PACKAGE
|
|
.INDENT 0.0
|
|
.TP
|
|
.B \fI\%GAMESS\fP / Gaussian
|
|
Using the \fI\%resultsFile\fP Python library, the geometry and MOs can be read.
|
|
This is useful to make calculations with CAS \- SCF orbitals
|
|
.UNINDENT
|
|
.SH QUANTUM PACKAGE -> *
|
|
.INDENT 0.0
|
|
.TP
|
|
.B \fI\%Molden\fP
|
|
3D plots of Molecular Orbitals
|
|
.TP
|
|
.B FCIDUMP
|
|
Interface with the FCI \- QMC program \fI\%NECI\fP, or the semi\-stochastic
|
|
Heat\-Bath CI program \fI\%Dice\fP\&.
|
|
.UNINDENT
|
|
.sp
|
|
\fI\%QMCPack\fP / \fI\%CHAMP\fP /
|
|
\fI\%QMC=Chem\fP
|
|
Trial wave functions can be used for QMC, with or without pseudo\-potentials.
|
|
These interfaces are provided as \fI\%external plugins\fP\&.
|
|
.SH AUTHOR
|
|
A. Scemama, E. Giner
|
|
.SH COPYRIGHT
|
|
2019, A. Scemama, E. Giner
|
|
.\" Generated by docutils manpage writer.
|
|
.
|