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README
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=======================================================================
General Relativistic Atomic Structure Package:
GRASP2018 - an F95 development version
=======================================================================
This package is a major revision of the previous GRASP2K package by
P. Jonsson, G. Gaigalas, J. Bieron, C. Froese Fischer, and I.P. Grant
Computer Physics Communication, 184, 2197 - 2203 (2013) written in
FORTRAN 77 style with COMMON and using Cray pointers for memory
management. The present version is a FORTRAN95 translation using
standard FORTRAN for memory management. In addition, COMMONS have
been replaced with MODULES, with some COMMONS merged. Some algorithms
have been changed to improve performance for large cases and
efficienty.
The previous package, was an extension and modification of
GRASP92 by Farid Parpia, Charlotte Froese Fischer, and Ian Grant.
Computer Physics Communication, 94, 249-271 (1996)
Development of this package was performed largely by:
Charlotte Froese Fischer email: [email protected]
Gediminas Gaigalas email: [email protected]
Per Jönsson email: [email protected]
Jacek Bieron email: [email protected]
Please contact one of these authors if you have questions
Supporters include:
Jörgen Ekman email: [email protected]
Ian Grant email: [email protected]
STRUCTURE OF THE PACKAGE
The package has the structure shown below where executables, after sucessful
compilation, reside in the bin directory. Compiled libraries are in the lib
directory. Scripts for example runs and case studies are in folders under
grasptest. Source code is in the src directory and divided into applications
in the appl directory, libraries in the lib directory and tools in the tool
directory.
|-bin
|-grasptest
|---case1
|-----script
|---case1_mpi
|-----script
|-----tmp_mpi
|---case2
|-----script
|---case2_mpi
|-----script
|-----tmp_mpi
|---case3
|-----script
|---example1
|-----script
|---example2
|-----script
|---example3
|-----script
|---example4
|-----script
|-------tmp_mpi
|---example5
|-----script
|-lib
|-src
|---appl
|-----HF
|-----jj2lsj90
|-----jjgen90
|-----rangular90
|-----rangular90_mpi
|-----rbiotransform90
|-----rbiotransform90_mpi
|-----rci90
|-----rci90_mpi
|-----rcsfgenerate90
|-----rcsfinteract90
|-----rcsfzerofirst90
|-----rhfs90
|-----rmcdhf90
|-----rmcdhf90_mpi
|-----rnucleus90
|-----rtransition90
|-----rtransition90_mpi
|-----rwfnestimate90
|-----sms90
|---lib
|-----lib9290
|-----libdvd90
|-----libmcp90
|-----libmod
|-----librang90
|-----mpi90
|---tool
PROGRAM GUIDE AND COMPILATION
The software is distributed with a practical guide to GRASP2018 in
pdf-format. The guide, which is under Creative Commons Attribution
4.0 International — CC BY 4.0 - licence, contains full information on
how to compile and install the package.
ACKNOWLEDGEMENTS
This work was supported by the Chemical Sciences, Geosciences and
Biosciences Division, Office of Basic Energy Sciences, Office of
Science, U.S. Department of Energy who made the Pacific Sierra
translater available and the National Institute of Standards and
Technology. Computer resources were made available by Compute
Canada. CFF had research support from the Canadian NSERC Discovery Grant
2017-03851. JB acknowledges financial support of the European Regional
Development Fund in the framework of the Polish Innovation Economy
Operational Program (Contract No. POIG.02.01.00-12-023/08).
MIT LICENSE
COPYRIGHT 2018 Computational Atomic Structure Group
Permission is hereby granted, free of charge, to any person obtaining a
copy of this software and associated documentation files
except the above mentioned practical guide GRASP2018 (the "Software"),
to deal in the Software without restriction, including without limitation
the rights to use, copy, modify, merge, publish, distribute, sublicense,
and/or sell copies of the Software, and to permit persons to whom the
Software is furnished to do so, subject to the following conditions:
The above copyright notice and this permission notice shall be included
in all copies or substantial portions of the Software.
THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS
OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY
CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT,
TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE
SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE
CC BY 4.0 LICENSE
The CC BY 4.0 LICENSE is provided here
https://creativecommons.org/licenses/by-sa/4.0/legalcode