mirror of
https://github.com/QuantumPackage/qp2.git
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81bc60eb58
* Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors
162 lines
3.4 KiB
Groff
162 lines
3.4 KiB
Groff
.\" Man page generated from reStructuredText.
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.TH "FCI" "1" "Mar 06, 2019" "2.0" "Quantum Package"
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.SH NAME
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fci \- | 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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\\$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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..
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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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.\" 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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.INDENT 0.0
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.INDENT 3.5
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Selected Full Configuration Interaction with stochastic selection
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and PT2.
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.sp
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This program performs a CIPSI\-like selected CI using a
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stochastic scheme for both the selection of the important Slater
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determinants and the computation of the PT2 correction. This
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CIPSI\-like algorithm will be performed for the lowest states of
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the variational space (see \fBdeterminants n_states\fP). The
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FCI program will stop when reaching at least one the two following
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conditions:
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.INDENT 0.0
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.IP \(bu 2
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number of Slater determinants > \fBdeterminants n_det_max\fP
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.IP \(bu 2
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abs(PT2) less than \fBperturbation pt2_max\fP
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.UNINDENT
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.sp
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The following other options can be of interest:
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.INDENT 0.0
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.TP
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.B \fBdeterminants read_wf\fP
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When set to \fBfalse\fP, the program starts with a ROHF\-like Slater
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determinant as a guess wave function. When set to \fBtrue\fP, the
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program starts with the wave function(s) stored in the \fI\%EZFIO\fP
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directory as guess wave function(s).
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.TP
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.B \fBdeterminants s2_eig\fP
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When set to \fBtrue\fP, the selection will systematically add all the
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necessary Slater determinants in order to have a pure spin wave
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function with an \ewidehat{S^2} value corresponding to
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\fBdeterminants expected_s2\fP\&.
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.UNINDENT
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.sp
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For excited states calculations, it is recommended to start with
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cis or cisd guess wave functions, eventually in
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a restricted set of MOs, and to set \fBdeterminants s2_eig\fP
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to \fBtrue\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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\fBpsi_coef\fP
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.IP \(bu 2
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\fBis_zmq_slave\fP
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.UNINDENT
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.INDENT 2.0
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.IP \(bu 2
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\fBdo_pt2\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_det\fP
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.UNINDENT
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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_cipsi()\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_stochastic_cipsi()\fP
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.UNINDENT
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.INDENT 2.0
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.UNINDENT
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.UNINDENT
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.sp
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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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\fBci_electronic_energy\fP
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.IP \(bu 2
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\fBci_electronic_energy\fP
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.IP \(bu 2
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\fBci_energy\fP
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.IP \(bu 2
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\fBci_electronic_energy\fP
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.IP \(bu 2
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\fBn_det\fP
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.IP \(bu 2
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\fBn_iter\fP
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.IP \(bu 2
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\fBpsi_occ_pattern\fP
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.UNINDENT
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.INDENT 2.0
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.IP \(bu 2
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\fBc0_weight\fP
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.IP \(bu 2
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\fBpsi_coef\fP
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.IP \(bu 2
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\fBpsi_det_sorted_bit\fP
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.IP \(bu 2
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\fBpsi_det\fP
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.IP \(bu 2
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\fBpsi_det_size\fP
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.IP \(bu 2
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\fBpsi_det_sorted_bit\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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\fBpsi_occ_pattern\fP
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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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\fBpt2_stoch_istate\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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.UNINDENT
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.UNINDENT
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.UNINDENT
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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, A. Scemama, E. Giner
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.\" Generated by docutils manpage writer.
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