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The international collaboration on Computation Atomic Structure

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Welcome Members Research Codes Books Publications

CompAS is to a large extent a collaboration focused on the development of codes used to calculate atomic structure and radiative/collisional processes. Most of these have been made available in open-source format via the repositories below listed below. The original sources are available through the associated Computer Physics Communcations publications.

Summary of developed and maintained codes

Code Repository Method Ref.
ATSP compas/atsp (coming) MCHF+CI [1]
ATSP-book compas/atsp-book MCHF+CI [7, 8]
GRASP compas/grasp MCDHF+RCI [2]
SPHF compas/sphf B-sp HF [3]
SPMCHF compas/spmchf B-sp MCHF unpubl.
DBSR_HF compas/dbsr_hf B-sp DF [4]
RATIP   Various [5]
BSR compas/bsr (coming) B-sp R-mat [6]

Explanation of abbreviations - MCHF: Multiconfigurational Hartree-Fock, MCDHF: Multiconfigurational Dirac-Hartree-Fock, (R)CI: (Relativistic) Configuration-Interaction, B-sp: B-spline, R-mat: R-matrix.

Inquiries

For code/method specific inquries, contact a relevant CompAS developer.
Contact J. Grumer (Uppsala University) at jon.grumer[at]physics.uu.se for general questions regarding the code development at github/compas.

References

[1] Froese Fischer, Tachiev, Gaigalas & Godefroid CPC 176 559 (2007)
[2] Froese Fischer, Gaigalas, Jönsson & Bieroń CPC 237 184 (2018)
[3] Froese Fischer CPC 182 1315 (2011)
[4] Zatsarinny & Froese Fischer CPC 202 287 (2016)
[5] Fritzsche CPC 183 1525 (2012)
[6] Zatsarinny CPC 174 273 (2006)
[7] Froese Fischer CPC 128 635 (2000)
[8] Froese Fischer, Brage & Jönsson “Computational Atomic Structure: An MCHF Approach” New York: Routledge (1997)