The grasp2K relativistic atomic structure package

摘要: This paper describes grasp2K, a general-purpose relativistic atomic structure package. It is modification and extension of the GRASP92 package by [F.A. Parpia, C. Froese Fischer, I.P. Grant, Comput. Phys. Comm. 94 (1996) 249]. For sake continuity, two versions are included. Version 1 retains formats for wave functions expansion coefficients, but no longer requires preprocessing more default options have been introduced. Modifications eliminated some errors, improved stability, simplified interactive use. The transition code has extended to cases where initial final states different orbital sets. Several utility programs added. Whereas constructs single interaction matrix all J's parities, 2 treats each J parity as separate matrix. block results in reduction memory use considerably shorter eigenvectors. Additional tools developed this format. CPU intensive parts parallelized using MPI. includes “make” facility that relies on environment variables. These make it easier port application platforms. present version supports 32-bit Linux ibmSP environments former compatible with many Unix systems. Descriptions features program/data flow will be given detail report.