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

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.
.