2019-01-25 11:39:31 +01:00
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.\" Man page generated from reStructuredText.
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2019-01-29 15:40:00 +01:00
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.TH "PT2" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.SH NAME
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pt2 \- | Quantum Package >
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.
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.nr rst2man-indent-level 0
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.de1 rstReportMargin
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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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.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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..
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.de UNINDENT
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. RE
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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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.INDENT 0.0
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.INDENT 3.5
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Second order perturbative correction to the wave function contained in the EZFIO directory.
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.sp
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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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.sp
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Needs:
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.INDENT 0.0
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.INDENT 2.0
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.IP \(bu 2
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\fBis_zmq_slave\fP
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.IP \(bu 2
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\fBmo_two_e_integrals_in_map\fP
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.UNINDENT
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.INDENT 2.0
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.IP \(bu 2
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\fBpsi_energy\fP
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.IP \(bu 2
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\fBthreshold_generators\fP
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.UNINDENT
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.INDENT 2.0
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.IP \(bu 2
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\fBread_wf\fP
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.UNINDENT
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.sp
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Calls:
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.INDENT 0.0
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.INDENT 2.0
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.IP \(bu 2
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\fBrun()\fP
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.UNINDENT
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.INDENT 2.0
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.IP \(bu 2
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\fBrun_slave_cipsi()\fP
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.UNINDENT
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.INDENT 2.0
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Touches:
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.INDENT 0.0
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.INDENT 2.0
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.IP \(bu 2
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\fBfock_matrix_ao_alpha\fP
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.IP \(bu 2
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\fBfock_matrix_ao_alpha\fP
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.IP \(bu 2
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\fBmo_coef\fP
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.IP \(bu 2
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\fBdistributed_davidson\fP
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.UNINDENT
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.INDENT 2.0
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.IP \(bu 2
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\fBlevel_shift\fP
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.IP \(bu 2
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\fBmo_coef\fP
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.IP \(bu 2
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\fBpt2_e0_denominator\fP
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.IP \(bu 2
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\fBpt2_stoch_istate\fP
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.UNINDENT
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.INDENT 2.0
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.IP \(bu 2
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\fBread_wf\fP
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.IP \(bu 2
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\fBstate_average_weight\fP
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.IP \(bu 2
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\fBthreshold_generators\fP
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2019-01-25 11:39:31 +01:00
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.UNINDENT
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.SH AUTHOR
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A. Scemama, E. Giner
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.SH COPYRIGHT
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2019-01-25 14:54:22 +01:00
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2019, A. Scemama, E. Giner
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2019-01-25 11:39:31 +01:00
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.\" Generated by docutils manpage writer.
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