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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