mirror of
https://github.com/LCPQ/quantum_package
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54 lines
1.4 KiB
Groff
54 lines
1.4 KiB
Groff
.\" Man page generated from reStructuredText.
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.TH "PRINT_E_CONV" "1" "Jan 16, 2019" "2.0" "Quantum Package"
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.SH NAME
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print_e_conv \- | Quantum Package >
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.nr rst2man-indent-level 0
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.de1 rstReportMargin
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\\$1 \\n[an-margin]
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level \\n[rst2man-indent-level]
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level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
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-
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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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.\" .rstReportMargin post:
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.de UNINDENT
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. RE
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.\" indent \\n[an-margin]
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.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
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.nr rst2man-indent-level -1
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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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program that prints in a human readable format the convergence of the CIPSI algorithm.
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.INDENT 0.0
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.INDENT 3.5
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for all istate, this program produces
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.INDENT 0.0
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.IP \(bu 2
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a file “EZFIO.istate.conv” containing the variational and var+PT2 energies as a function of N_det
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.IP \(bu 2
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for istate > 1, a file EZFIO.istate.delta_e.conv containing the energy difference (both var and var+PT2) with the ground state as a function of N_det
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.UNINDENT
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.UNINDENT
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.UNINDENT
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.sp
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File: \fBtools/print_e_conv.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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