mzmansour / grasp2018 Goto Github PK
View Code? Open in Web Editor NEWThis project forked from compas/grasp
General Relativistic Atomic Structure Package
This project forked from compas/grasp
General Relativistic Atomic Structure Package
======================================================================= 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
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.