mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-02 03:15:34 +02:00
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
105 lines
2.4 KiB
Groff
105 lines
2.4 KiB
Groff
.\" 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
|
|
.
|
|
.de1 rstReportMargin
|
|
\\$1 \\n[an-margin]
|
|
level \\n[rst2man-indent-level]
|
|
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
|
-
|
|
\\n[rst2man-indent0]
|
|
\\n[rst2man-indent1]
|
|
\\n[rst2man-indent2]
|
|
..
|
|
.de1 INDENT
|
|
.\" .rstReportMargin pre:
|
|
. RS \\$1
|
|
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
|
. nr rst2man-indent-level +1
|
|
.\" .rstReportMargin post:
|
|
..
|
|
.de UNINDENT
|
|
. RE
|
|
.\" indent \\n[an-margin]
|
|
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
|
.nr rst2man-indent-level -1
|
|
.\" 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.
|
|
.
|