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52 lines
1.4 KiB
Groff
52 lines
1.4 KiB
Groff
.\" Man page generated from reStructuredText.
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.TH "PT2" "1" "Jan 16, 2019" "2.0" "Quantum Package"
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.SH NAME
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pt2 \- | Quantum Package >
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.nr rst2man-indent-level 0
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level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
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\\n[rst2man-indent0]
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\\n[rst2man-indent1]
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\\n[rst2man-indent2]
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..
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.de1 INDENT
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.\" .rstReportMargin pre:
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. RS \\$1
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. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
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. nr rst2man-indent-level +1
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.de UNINDENT
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. RE
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.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
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.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
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..
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.sp
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Second order perturbative correction to the wave function contained in the EZFIO directory.
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.INDENT 0.0
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.INDENT 3.5
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This programs runs the stochastic PT2 correction on all “n_states” wave function stored in the EZFIO folder (see \fBdeterminant n_states\fP).
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.sp
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The option for the PT2 correction are the “pt2_relative_error” which is the relative stochastic
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.sp
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error on the PT2 to reach before stopping the stochastic sampling. (see \fBperturbation pt2_relative_error\fP)
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.UNINDENT
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.UNINDENT
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.sp
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File: \fBfci/pt2.irp.f\fP
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.SH AUTHOR
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A. Scemama, E. Giner
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.SH COPYRIGHT
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2018, A. Scemama, E. Giner
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.\" Generated by docutils manpage writer.
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