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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
112 lines
2.2 KiB
Groff
112 lines
2.2 KiB
Groff
.\" Man page generated from reStructuredText.
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.TH "QP_SET_MO_CLASS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
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.SH NAME
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qp_set_mo_class \- | 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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.sp
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This command sets the orbital classes in an \fI\%EZFIO\fP directory.
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.INDENT 0.0
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.TP
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.B Core
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MOs which are always doubly occupied
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.TP
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.B Deleted
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MOs which are never occupied
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.TP
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.B Active
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MOs in which any number of holes/particles can be made
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.TP
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.B Inactive
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MOs in which only holes can be made
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.TP
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.B Virtual
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MOs in which only particles can be made
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.UNINDENT
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.sp
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To avoid errors, all the MOs should be given a class.
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The range of MOs are given like the ranges in \fI\%SLURM\fP commands. For example,
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\fB"[36\-53,72\-107,126\-131]"\fP\&.
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.sp
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\fBTIP:\fP
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.INDENT 0.0
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.INDENT 3.5
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To quickly setup a frozen core calculation, the script qp_set_frozen_core
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can be used.
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.UNINDENT
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.UNINDENT
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.SH USAGE
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.INDENT 0.0
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.INDENT 3.5
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.sp
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.nf
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.ft C
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qp_set_mo_class [\-a <range>] [\-c <range>] [\-d <range>] [\-h] [\-i <range>]
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[\-q] [\-v <range>] [\-\-] EZFIO_DIR
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.ft P
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.fi
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.UNINDENT
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.UNINDENT
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.INDENT 0.0
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.TP
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.B \-a, \-\-act=<range>
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Range of active orbitals
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.UNINDENT
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.INDENT 0.0
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.TP
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.B \-c, \-\-core=<range>
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Range of core orbitals
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.UNINDENT
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.INDENT 0.0
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.TP
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.B \-d, \-\-del=<range>
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Range of deleted orbitals
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.UNINDENT
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.INDENT 0.0
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.TP
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.B \-i, \-\-inact=<range>
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Range of inactive orbitals
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.UNINDENT
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.INDENT 0.0
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.TP
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.B \-q, \-\-query
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Print the MO classes
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.UNINDENT
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.INDENT 0.0
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.TP
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.B \-v, \-\-virt=<range>
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Range of virtual orbitals
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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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