QuantumPackage/man/fci.1

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.TH "FCI" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.SH NAME
fci \-  | Quantum Package >
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.INDENT 0.0
.INDENT 3.5
Selected Full Configuration Interaction with stochastic selection
and PT2.
.sp
This program performs a CIPSI\-like selected CI using a
stochastic scheme for both the selection of the important Slater
determinants and the computation of the PT2 correction. This
CIPSI\-like algorithm will be performed for the lowest states of
the variational space (see \fBdeterminants n_states\fP). The
FCI program will stop when reaching at least one the two following
conditions:
.INDENT 0.0
.IP \(bu 2
number of Slater determinants > \fBdeterminants n_det_max\fP
.IP \(bu 2
abs(PT2) less than \fBperturbation pt2_max\fP
.UNINDENT
.sp
The following other options can be of interest:
.INDENT 0.0
.TP
.B \fBdeterminants read_wf\fP
When set to \fBfalse\fP, the program starts with a ROHF\-like Slater
determinant as a guess wave function. When set to \fBtrue\fP, the
program starts with the wave function(s) stored in the \fI\%EZFIO\fP
directory as guess wave function(s).
.TP
.B \fBdeterminants s2_eig\fP
When set to \fBtrue\fP, the selection will systematically add all the
necessary Slater determinants in order to have a pure spin wave
function with an \ewidehat{S^2} value corresponding to
\fBdeterminants expected_s2\fP\&.
.UNINDENT
.sp
For excited states calculations, it is recommended to start with
cis or cisd guess wave functions, eventually in
a restricted set of MOs, and to set \fBdeterminants s2_eig\fP
to \fBtrue\fP\&.
.sp
Needs:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBpsi_coef\fP
.IP \(bu 2
\fBis_zmq_slave\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBdo_pt2\fP
.IP \(bu 2
\fBmo_two_e_integrals_in_map\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBpsi_det\fP
.UNINDENT
.UNINDENT
.sp
Calls:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBrun_cipsi()\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBrun_stochastic_cipsi()\fP
.UNINDENT
.INDENT 2.0
.UNINDENT
.UNINDENT
.sp
Touches:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBci_electronic_energy\fP
.IP \(bu 2
\fBci_electronic_energy\fP
.IP \(bu 2
\fBci_energy\fP
.IP \(bu 2
\fBci_electronic_energy\fP
.IP \(bu 2
\fBn_det\fP
.IP \(bu 2
\fBn_iter\fP
.IP \(bu 2
\fBpsi_occ_pattern\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBc0_weight\fP
.IP \(bu 2
\fBpsi_coef\fP
.IP \(bu 2
\fBpsi_det_sorted_bit\fP
.IP \(bu 2
\fBpsi_det\fP
.IP \(bu 2
\fBpsi_det_size\fP
.IP \(bu 2
\fBpsi_det_sorted_bit\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBpsi_energy\fP
.IP \(bu 2
\fBpsi_occ_pattern\fP
.IP \(bu 2
\fBpsi_energy\fP
.IP \(bu 2
\fBpt2_stoch_istate\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
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