9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-21 20:12:10 +02:00
qp2/man/pt2.1

122 lines
2.2 KiB
Groff

.\" Man page generated from reStructuredText.
.
.TH "PT2" "1" "Jun 15, 2019" "2.0" "Quantum Package"
.SH NAME
pt2 \- | 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
..
.INDENT 0.0
.INDENT 3.5
Second order perturbative correction to the wave function contained
in the \fI\%EZFIO\fP directory.
.sp
This programs runs the stochastic PT2 correction on all
\fBdeterminants n_states\fP wave functions stored in the \fI\%EZFIO\fP
directory.
.sp
The main option for the PT2 correction is the
\fBperturbation pt2_relative_error\fP which is the relative
stochastic error on the PT2 to reach before stopping the
sampling.
.sp
Needs:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBis_zmq_slave\fP
.IP \(bu 2
\fBmo_two_e_integrals_in_map\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBpsi_energy\fP
.IP \(bu 2
\fBthreshold_generators\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBread_wf\fP
.UNINDENT
.UNINDENT
.sp
Calls:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBrun()\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBrun_slave_cipsi()\fP
.UNINDENT
.INDENT 2.0
.UNINDENT
.UNINDENT
.sp
Touches:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBfock_matrix_ao_alpha\fP
.IP \(bu 2
\fBfock_matrix_ao_alpha\fP
.IP \(bu 2
\fBmo_coef\fP
.IP \(bu 2
\fBdistributed_davidson\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBlevel_shift\fP
.IP \(bu 2
\fBmo_coef\fP
.IP \(bu 2
\fBpt2_e0_denominator\fP
.IP \(bu 2
\fBpt2_stoch_istate\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBread_wf\fP
.IP \(bu 2
\fBselection_weight\fP
.IP \(bu 2
\fBstate_average_weight\fP
.IP \(bu 2
\fBthreshold_generators\fP
.UNINDENT
.UNINDENT
.UNINDENT
.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019, A. Scemama, E. Giner
.\" Generated by docutils manpage writer.
.