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qp2/man/pt2.1

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.\" Man page generated from reStructuredText.
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.TH "PT2" "1" "Jan 29, 2019" "2.0" "Quantum Package"
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.SH NAME
pt2 \- | Quantum Package >
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.INDENT 0.0
.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).
.sp
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
Needs:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
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\fBis_zmq_slave\fP
.IP \(bu 2
\fBmo_two_e_integrals_in_map\fP
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.UNINDENT
.INDENT 2.0
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.IP \(bu 2
\fBpsi_energy\fP
.IP \(bu 2
\fBthreshold_generators\fP
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.UNINDENT
.INDENT 2.0
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.IP \(bu 2
\fBread_wf\fP
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.UNINDENT
.UNINDENT
.sp
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Calls:
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.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
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\fBrun()\fP
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.UNINDENT
.INDENT 2.0
.IP \(bu 2
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\fBrun_slave_cipsi()\fP
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.UNINDENT
.INDENT 2.0
.UNINDENT
.UNINDENT
.sp
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Touches:
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.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
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\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
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.UNINDENT
.INDENT 2.0
.IP \(bu 2
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\fBlevel_shift\fP
.IP \(bu 2
\fBmo_coef\fP
.IP \(bu 2
\fBpt2_e0_denominator\fP
.IP \(bu 2
\fBpt2_stoch_istate\fP
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.UNINDENT
.INDENT 2.0
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.IP \(bu 2
\fBread_wf\fP
.IP \(bu 2
\fBstate_average_weight\fP
.IP \(bu 2
\fBthreshold_generators\fP
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.UNINDENT
.UNINDENT
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.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
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2019, A. Scemama, E. Giner
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