mirror of
https://github.com/QuantumPackage/qp2.git
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8b22e38c9c
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * 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 * Merge develop-toto and manus (#12) * 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 * Develop toto (#13) * 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 * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
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 07, 2019" "2.0" "Quantum Package"
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.SH NAME
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fci \- | 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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..
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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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