General Relativistic Atomic Structure Package

GRASP2018 - an F95 development version

This version of GRASP 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 efficiently.

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).

This version of GRASP has been published in:

C. Froese Fischer, G. Gaigalas, P. Jönsson, J. Bieroń, "GRASP2018 — a Fortran 95 version of the General Relativistic Atomic Structure Package", Computer Physics Communications, 237, 184-187 (2018), https://doi.org/10.1016/j.cpc.2018.10.032

Development of this package was performed largely by:

	email
Charlotte Froese Fischer	[email protected]
Gediminas Gaigalas	[email protected]
Per Jönsson	[email protected]
Jacek Bieron	[email protected]

Please contact one of these authors if you have questions.

Supporters include:

	email
Jörgen Ekman	[email protected]
Ian Grant	[email protected]

Structure of the Package

The package has the structure shown below where executables, after successful 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 (click here to download). The guide, which is under Creative Commons Attribution 4.0 International (CC BY 4.0) license, 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 translator 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).

Copyright & license

The code in this repository is distributed under the MIT license. The accompanying guide "A practical guide to GRASP2018" is licensed separately under the CC-BY-4.0 (Creative Commons Attribution 4.0 International) license.