mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-16 02:53:51 +01:00
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
229 lines
4.0 KiB
Groff
229 lines
4.0 KiB
Groff
.\" Man page generated from reStructuredText.
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.TH "QPSH" "1" "Mar 07, 2019" "2.0" "Quantum Package"
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.SH NAME
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qpsh \- | 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 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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.\" .rstReportMargin post:
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.de UNINDENT
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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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\fBqpsh\fP is the \fIQuantum Package\fP shell. It is a Bash shell with all the
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required evironment variables loaded, a modified prompt, and the
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\fI\%qp\fP command.
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.SH QP
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.sp
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This command is a hub to the most used command within \fIQuantum Package\fP\&. The power
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of the \fI\%qpsh\fP shell is the auto\-completion that comes when the
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\fB<Tab>\fP key is pressed with the \fI\%qp\fP command.
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.SS EZFIO access
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.INDENT 0.0
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.TP
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.B set_file
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.INDENT 7.0
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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_file 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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.sp
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Sets the current \fI\%EZFIO\fP directory. All the following instruction will be
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relative to this directory.
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.sp
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This command is equivalent to \fBezfio set_file EZFIO_DIR\fP\&.
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.UNINDENT
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.INDENT 0.0
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.TP
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.B unset_file
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.INDENT 7.0
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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 unset_file
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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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.sp
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Unsets the current \fI\%EZFIO\fP directory.
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.sp
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This command is equivalent to \fBezfio unset_file\fP\&.
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.UNINDENT
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.INDENT 0.0
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.TP
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.B has
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.sp
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.nf
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.ft C
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qp has <module> <parameter>
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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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.sp
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If the \fI<module>/<parameter>\fP is set in the \fI\%EZFIO\fP directory, returns 1.
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Otherwise returns 0.
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.sp
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This command is equivalent to \fBezfio has <module> <parameter>\fP\&.
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.UNINDENT
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.INDENT 0.0
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.TP
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.B get
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.INDENT 7.0
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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 get <module> <parameter>
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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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.sp
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Returns the value of \fI<module>/<parameter>\fP\&.
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.sp
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This command is equivalent to \fBezfio get <module> <parameter>\fP\&.
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.UNINDENT
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.INDENT 0.0
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.TP
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.B set
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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 <module> <parameter> [<value>]
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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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.sp
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Sets the value of \fI<module>/<parameter>\fP\&. If the value is not given in
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the command line it is read from the standard input.
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.sp
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This command is equivalent to
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\fBezfio set <module> <parameter> [<value>]\fP\&.
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.UNINDENT
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.SS Running programs
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.INDENT 0.0
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.TP
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.B run
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.INDENT 7.0
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.INDENT 3.5
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.INDENT 0.0
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.sp
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.nf
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.ft C
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qp (run|srun|mpirun) [options] <program>
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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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.UNINDENT
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.UNINDENT
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.sp
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Runs qp_run, \fBqp_srun\fP, or \fBqp_mpirun\fP using the current
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\fI\%EZFIO\fP directory.
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.UNINDENT
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.TP
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\fBqp stop\fP : runs qp_stop
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.UNINDENT
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.SS Getting help
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.INDENT 0.0
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.TP
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.B man
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.INDENT 3.5
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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 man (<program>|<qp_command>)
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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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.UNINDENT
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.UNINDENT
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.sp
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Displays a man page for a \fIQuantum Package\fP program or a \fIQuantum Package\fP command.
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.UNINDENT
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.SS Running quantum package commands
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.sp
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The \fBqp_\fP commands can be run without specifying the \fI\%EZFIO\fP directory:
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.INDENT 0.0
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.TP
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.B convert_output_to_ezfio
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\fBqp convert_output_to_ezfio\fP : runs qp_convert_output_to_ezfio
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.UNINDENT
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.INDENT 0.0
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.TP
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.B create_ezfio
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\fBqp create_ezfio\fP : runs qp_create_ezfio
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.UNINDENT
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.INDENT 0.0
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.TP
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.B plugins
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\fBqp plugins\fP : runs qp_plugins
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.UNINDENT
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.INDENT 0.0
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.TP
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.B reset
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\fBqp reset\fP : runs qp_reset
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.UNINDENT
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.INDENT 0.0
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.TP
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.B set_frozen_core
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\fBqp set_frozen_core\fP : runs qp_set_frozen_core
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.UNINDENT
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.INDENT 0.0
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.TP
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.B set_mo_class
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\fBqp set_mo_class\fP : runs qp_set_mo_class
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.UNINDENT
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.INDENT 0.0
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.TP
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.B update
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\fBqp update\fP : runs qp_update
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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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