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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
137 lines
3.1 KiB
Groff
137 lines
3.1 KiB
Groff
.\" Man page generated from reStructuredText.
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.TH "CIS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
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.SH NAME
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cis \- | Quantum Package >
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.
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.nr rst2man-indent-level 0
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.
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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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\\n[rst2man-indent2]
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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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Configuration Interaction with Single excitations.
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.sp
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This program takes a reference Slater determinant of ROHF\-like
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occupancy, and performs all single excitations on top of it.
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Disregarding spatial symmetry, it computes the \fIn_states\fP lowest
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eigenstates of that CI matrix. (see \fBdeterminants n_states\fP)
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.sp
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This program can be useful in many cases:
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.INDENT 0.0
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.IP 1. 3
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Ground state calculation
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.sp
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To be sure to have the lowest SCF solution, perform an scf
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(see the module_hartree_fock module), then a \fI\%cis\fP, save the
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natural orbitals (see save_natorb) and re\-run an scf
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optimization from this MO guess.
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.IP 2. 3
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Excited states calculations
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.sp
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The lowest excited states are much likely to be dominated by
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single\-excitations. Therefore, running a \fI\%cis\fP will save the
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\fIn_states\fP lowest states within the CIS space in the \fI\%EZFIO\fP
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directory, which can afterwards be used as guess wave functions for
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a further multi\-state FCI calculation if \fBdeterminants
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read_wf\fP is set to \fBtrue\fP before running the fci executable.
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.UNINDENT
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.sp
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If \fBdeterminants s2_eig\fP is set to \fBtrue\fP, the CIS
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will only retain states having the expected \ewidehat{S^2} value (see
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\fBdeterminants expected_s2\fP). Otherwise, the CIS will take
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the lowest \fBdeterminants n_states\fP, whatever multiplicity
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they are.
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.sp
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\fBNOTE:\fP
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.INDENT 0.0
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.INDENT 3.5
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To discard some orbitals, use the qp_set_mo_class
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command to specify:
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.INDENT 0.0
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.IP \(bu 2
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\fIcore\fP orbitals which will be always doubly occupied
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.IP \(bu 2
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\fIact\fP orbitals where an electron can be either excited from or to
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.IP \(bu 2
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\fIdel\fP orbitals which will be never occupied
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.UNINDENT
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.UNINDENT
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.UNINDENT
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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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\fBread_wf\fP
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.UNINDENT
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.INDENT 2.0
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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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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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.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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\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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.UNINDENT
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.INDENT 2.0
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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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\fBlevel_shift\fP
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.UNINDENT
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.INDENT 2.0
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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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\fBread_wf\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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.
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