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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-06 16:15:57 +02:00
qp2/man/qp_run.1
Anthony Scemama 8b22e38c9c
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

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.\" Man page generated from reStructuredText.
.
.TH "QP_RUN" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.SH NAME
qp_run \- | Quantum Package >
.
.nr rst2man-indent-level 0
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..
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.\" .rstReportMargin pre:
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.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
..
.sp
Command used to run a calculation.
.sp
If the \fBUSR1\fP signal is sent to \fI\%qp_run\fP, the application will
call qp_stop to request a clean termination. In a SLURM script,
you can ask SLURM to send the \fBUSR1\fP signal 120 seconds before end of
the time limit with
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
#SBATCH \-\-signal=B:USR1@120
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
There is a directory named \fBwork\fP in the \fI\%EZFIO\fP\&. This directory
will contain work files which can be large, so it is recommended to
work in the scratch directory. To archive the \fI\%EZFIO\fP directory, it is
recommended to remove the \fBwork\fP directory.
.SH USAGE
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
qp_run [\-h] [\-p <string>] [\-s] [\-\-] PROGRAM EZFIO_DIR
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
\fBPROGRAM\fP is the name of the \fIQuantum Package\fP program to be run, and \fBEZFIO_DIR\fP
is the name of the \fI\%EZFIO\fP directory containing the data.
.INDENT 0.0
.TP
.B \-h, \-\-help
Displays the list of available \fIQuantum Package\fP programs.
.UNINDENT
.INDENT 0.0
.TP
.B \-p <string>, \-\-prefix=<string>
Prefix before running the program. This option is used to run
programs like like gdb or valgrind.
.UNINDENT
.INDENT 0.0
.TP
.B \-s, \-\-slave
This option needs to be set to run a slave job for \fBPROGRAM\fP, to
accelerate another running instance of the \fIQuantum Package\fP\&.
.UNINDENT
.SH EXAMPLE
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
qp_run fci h2o.ezfio &
srun qp_run \-\-slave fci h2o.ezfio
wait
.ft P
.fi
.UNINDENT
.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019, A. Scemama, E. Giner
.\" Generated by docutils manpage writer.
.