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.\" Man page generated from reStructuredText.
.
Develop (#15) * 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
2019-03-07 16:29:06 +01:00
.TH "QPSH" "1" "Mar 07, 2019" "2.0" "Quantum Package"
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.SH NAME
qpsh \- | Quantum Package >
.
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Included documentation
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\fBqpsh\fP is the \fIQuantum Package\fP shell. It is a Bash shell with all the
required evironment variables loaded, a modified prompt, and the
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\fI\%qp\fP command.
.SH QP
.sp
Included documentation
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This command is a hub to the most used command within \fIQuantum Package\fP\&. The power
of the \fI\%qpsh\fP shell is the auto\-completion that comes when the
\fB<Tab>\fP key is pressed with the \fI\%qp\fP command.
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.SS EZFIO access
.INDENT 0.0
.TP
.B set_file
.INDENT 7.0
.INDENT 3.5
.sp
.nf
.ft C
qp set_file EZFIO_DIR
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
Sets the current \fI\%EZFIO\fP directory. All the following instruction will be
relative to this directory.
.sp
This command is equivalent to \fBezfio set_file EZFIO_DIR\fP\&.
.UNINDENT
.INDENT 0.0
.TP
.B unset_file
.INDENT 7.0
.INDENT 3.5
.sp
.nf
.ft C
qp unset_file
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
Unsets the current \fI\%EZFIO\fP directory.
.sp
This command is equivalent to \fBezfio unset_file\fP\&.
.UNINDENT
.INDENT 0.0
.TP
.B has
.INDENT 7.0
.INDENT 3.5
.sp
.nf
.ft C
qp has <module> <parameter>
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
If the \fI<module>/<parameter>\fP is set in the \fI\%EZFIO\fP directory, returns 1.
Otherwise returns 0.
.sp
This command is equivalent to \fBezfio has <module> <parameter>\fP\&.
.UNINDENT
.INDENT 0.0
.TP
.B get
.INDENT 7.0
.INDENT 3.5
.sp
.nf
.ft C
qp get <module> <parameter>
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
Returns the value of \fI<module>/<parameter>\fP\&.
.sp
This command is equivalent to \fBezfio get <module> <parameter>\fP\&.
.UNINDENT
.INDENT 0.0
.TP
.B set
.INDENT 7.0
.INDENT 3.5
.sp
.nf
.ft C
qp set <module> <parameter> [<value>]
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
Sets the value of \fI<module>/<parameter>\fP\&. If the value is not given in
the command line it is read from the standard input.
.sp
This command is equivalent to
\fBezfio set <module> <parameter> [<value>]\fP\&.
.UNINDENT
.SS Running programs
.INDENT 0.0
.TP
.B run
.INDENT 7.0
.INDENT 3.5
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
qp (run|srun|mpirun) [options] <program>
.ft P
.fi
.UNINDENT
.UNINDENT
.UNINDENT
.UNINDENT
.sp
Warnings in documentation
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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.
.UNINDENT
Included documentation
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.INDENT 0.0
.TP
.B stop
\fBqp stop\fP : runs qp_stop
.UNINDENT
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.SS Getting help
.INDENT 0.0
.TP
.B man
.INDENT 7.0
.INDENT 3.5
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
qp man (<program>|<qp_command>)
.ft P
.fi
.UNINDENT
.UNINDENT
.UNINDENT
.UNINDENT
.sp
Displays a man page for a \fIQuantum Package\fP program or a \fIQuantum Package\fP command.
.UNINDENT
.SS Running quantum package commands
.sp
The \fBqp_\fP commands can be run without specifying the \fI\%EZFIO\fP directory:
.INDENT 0.0
.TP
.B convert_output_to_ezfio
\fBqp convert_output_to_ezfio\fP : runs qp_convert_output_to_ezfio
.UNINDENT
.INDENT 0.0
.TP
.B create_ezfio
\fBqp create_ezfio\fP : runs qp_create_ezfio
.UNINDENT
.INDENT 0.0
.TP
.B plugins
\fBqp plugins\fP : runs qp_plugins
.UNINDENT
.INDENT 0.0
.TP
.B reset
\fBqp reset\fP : runs qp_reset
.UNINDENT
.INDENT 0.0
.TP
.B set_frozen_core
\fBqp set_frozen_core\fP : runs qp_set_frozen_core
.UNINDENT
.INDENT 0.0
.TP
.B set_mo_class
\fBqp set_mo_class\fP : runs qp_set_mo_class
.UNINDENT
.INDENT 0.0
.TP
.B update
\fBqp update\fP : runs qp_update
.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
Included documentation
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2019, A. Scemama, E. Giner
Initial commit
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.\" Generated by docutils manpage writer.
.