graspg

An extension of the GRASP-2018 package, using Configuration State Function Generators GRASPG is an extension of the Grasp2018 package [Comput. Phys. Commun. 237 (2019) 184187] based on Configuration State Function Generators (CSFGs). The ideas could be seen in [Comput. Phys. Commun. 283 (2023) 108562] and [Comput. Phys. Commun. XXX (20XX) XXXXXX], in the latter the long write-up can be found.

Installation

1. Go to the main directory grasp-master of the installed Grasp2018 package. Run source make-environment_xxx , where xxx is the compiler name. The Grasp2018 environment variables are now set.
2. Copy the graspg package, downloaded from GitHub or the CPC website, to the grasp-master directory. Untar the package, the directories srcg and graspgtest will now appear.
3. In the grasp-master/srcg directory, execute the installation by issuing the commands make clean & make This will generate static library archives that reside in the grasp-master/lib directory. It will also generate executable program files that reside in the grasp-master/bin directory. Graspg is now fully merged with the Grasp2018 package.

About GRASPG

This version of GRASPG is an extension of the Grasp2018 (https://github.com/compas/grasp) package. In this version, the original rci_mpi program is modified by using Configuration State Function Generators. Then this package should be referred to together with the original GRASP package, i.e. Comput. Phys. Commun. 237 (2019) 184187.

The ideas of this version of GRASPG have been published in:

Yan TingLi, Kai Wang, Ran Si, Michel Godefroid, Gediminas Gaigalas, ChongYang Chen, P. Jönsson, "Reducing the computational load - atomic multiconfiguration calculations based on configuration state function generators", Computer Physics Communications, 283, 108562 (2023), https://doi.org/10.1016/j.cpc.2022.108562

The long write-up and codes have been published in :

Ran Si, Yanting Li, Kai Wang, Chongyang Chen, Gediminas Gaigalasc, Michel Godefroidd, Per Jönsson， "Graspg -- An extension to Grasp2018 based on Configuration State Function Generators"， Computer Physics Communications, XXX, XXXXXX (20XX)

Development of this package was performed largely by:

	email
Chongyang Chen	[email protected]
Gediminas Gaigalas	[email protected]
Per Jönsson	[email protected]

Please contact the repository manager should you have any questions with regards to bugs or the general development procedure. Contact the leading developer for specific questions related to a certain code.

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 graspgtest. Source code is in the srcg directory and divided into applications in the appl directory, libraries in the lib directory and tools in the tool directory.

  |-graspgtest
  |-----script1
  |-----script2
  |-----script3
  |-----script3_ZF
  |-----script4
  |-----script5
  |-lib
  |---lib9290_csfg
  |---libdvd90mpi
  |---libme_csfg
  |---libmod_csfg
  |---librang90_csfg
  |-src
  |---appl
  |-----jj2lsj90_csfg
  |-----rangular90_csfg_mpi
  |-----rci90_block_csfg_mpi
  |-----rci90_csfg_mpi
  |-----rcsfggenerate90_csfg
  |-----rcsfginteract90_csfg
  |-----rcsfgzerofirst90_csfg
  |-----rmcdhf90_csfg_mpi  
  |-----rmixaccumulate_csfg
  |---tool