GRASP2018—A Fortran 95 version of the General Relativistic Atomic Structure Package
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The present Grasp2018 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. (2013). MPI programs are included so that all major tasks can be executed using parallel computers. Tools have been added that simplify the generation of configuration state function expansions for the multireference single- and double computational model. Names of programs have been changed to accurately reflect the task performed by the code. Modifications to the relativistic self-consistent field program have been made that, in some instances, greatly reduce the number of iterations needed for determining the requested eigenvalues and the memory required. Changes have been made to the relativistic configuration interaction program to substantially cut down on the time for constructing the Hamiltonian matrix for configuration state function expansions based on large orbital sets. In the case of a finite nucleus the grid points have been changed so that the first non-zero point is Z-dependent as for the point nucleus. A number of tools have been developed to generate LaTeX tables of eigenvalue composition, energies, transition data and lifetimes. Tools for plotting and analyzing computed properties along an iso-electronic sequence have also been added. A number of minor errors have been corrected. A detailed manual is included that describes different aspects of the package as well as the steps needed in order to produce reliable results.
本Grasp2018套件是面向大规模计算的Grasp2K版本1_1推荐分块程序的更新版Fortran 95实现，相关研究详见Jönsson等人2013年的工作。套件集成了MPI（消息传递接口）程序，可支持在并行计算机上执行所有核心任务。新增了多款工具，可简化多参考单双计算模型下组态态函数（configuration state function, CSF）展开式的生成流程。对各程序的命名进行了调整，使其能够准确反映代码所实现的功能。对相对论自洽场（relativistic self-consistent field, SCF）程序进行了优化，在部分场景下可大幅降低求解指定本征值所需的迭代次数与内存占用。针对相对论组态相互作用程序进行了改进，可显著缩短基于大轨道基组的组态态函数展开式的哈密顿矩阵构建耗时。针对有限核模型，调整了积分网格的节点分布，使其首个非零节点与原子序数Z相关，与点核模型的处理逻辑保持一致。开发了多款工具，可自动生成本征值构成、能级、跃迁数据与寿命的LaTeX表格。新增了用于绘制并分析等电子序列下计算所得物理性质的工具。修复了若干细微的程序错误。套件附带详细的使用手册，对软件包的各功能模块与生成可靠计算结果所需的操作步骤进行了全面说明。
