Grasp2k manual

Grasp2K package. The Grasp2K manual. The SPHF program. The RATIP Package (opens in new page).  · A revised version of GRASP2K [P. Jönsson, X. He, C. Froese Fischer, I.P. Grant, Comput. Phys. Commun. () ] is presented. It supports earlier non-block and block versions of codes as well as a new block version in which the njgraf library module [A. Bar-Shalom, M. Klapisch, Comput. Phys. Commun. 50 () ] has been replaced by the Cited by:  · Allenergylevelsofthe3dk,k=1,2,,8,9,configurationsfortungstenions,computedusing the GRASP2K fully relativistic code based on the variational multiconfiguration Dirac–Hartree–Fock method, are reported. Included in the calculations are valence correlation where all 3s,3p,3d .

GRASP—A Fortran 95 version of the General Relativistic Atomic Structure Package. The present Grasp is an updated Fortran 95 version of the recommended block versions of programs from Grasp2K Version 1_1 for large-scale calculations Jönsson et al. (). MPI programs are included so that all major tasks can be executed using parallel. GRASP2K Development Version. This package of programs implements the fully relativistic multiconfiguration Dirac-Hartree-Fock method. It is designed for large-scale calculations that use dynamic memory allocation. Scalar and MPI versions are available. Read the License Agreement to access the downloads. J¨orgen Ekman, Per J ¨onsson Group for Materials Science and Applied Mathematics Malm Atomic Structure Calculations using GRASP2K¨o University, Sweden Grasp2K manual and references TheCompASgroup ApracticalguidetoGrasp2K, ¨www.doorway.ru-Fischer,www.doorway.ru,www.doorway.run ComputationalAtomicStructure:AnMCHFApproach IoP www.doorway.ru

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