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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
116 lines
2.5 KiB
Groff
116 lines
2.5 KiB
Groff
.\" Man page generated from reStructuredText.
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.TH "SCF" "1" "Mar 07, 2019" "2.0" "Quantum Package"
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.SH NAME
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scf \- | 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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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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.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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The \fI\%scf\fP program performs \fIRestricted\fP Hartree\-Fock
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calculations (the spatial part of the MOs is common for alpha and beta
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spinorbitals).
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.sp
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It performs the following actions:
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.INDENT 0.0
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.IP 1. 3
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Compute/Read all the one\- and two\-electron integrals, and store them
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in memory
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.IP 2. 3
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Check in the \fI\%EZFIO\fP database if there is a set of MOs\&.
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If there is, it will read them as initial guess. Otherwise, it will
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create a guess.
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.IP 3. 3
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Perform the SCF iterations
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.UNINDENT
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.sp
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For the keywords related to the SCF procedure, see the \fBscf_utils\fP
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directory where you will find all options.
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.sp
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At each iteration, the MOs are saved in the \fI\%EZFIO\fP database. Hence,
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if the calculation crashes for any unexpected reason, the calculation
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can be restarted by running again the SCF with the same \fI\%EZFIO\fP
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database.
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.sp
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To start again a fresh SCF calculation, the MOs can be reset by
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running the qp_reset command.
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.sp
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The \fI\%DIIS\fP algorithm is implemented, as well as the \fI\%level\-shifting\fP
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method. If the SCF does not converge, try again with a higher value of
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\fBlevel_shift\fP\&.
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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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\fBcreate_guess()\fP
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.UNINDENT
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.INDENT 2.0
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.IP \(bu 2
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\fBorthonormalize_mos()\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()\fP
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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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.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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\fBfock_matrix_ao_alpha\fP
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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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\fBmo_label\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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