An MCHF atomic-structure package for large-scale calculations

Abstract
An MCHF atomic-structure package is presented based on dynamic memory allocation, sparse matrix methods, and a recently developed angular library. It is meant for large-scale calculations in a basis of orthogonal orbitals for groups of LS terms of arbitrary parity. For Breit-Pauli calculations, all operators-spin-orbit, spin-other orbit, spin-spin, and orbit-orbit-may be included. For transition probabilities the orbitals of the initial and final state need not be orthogonal. A bi-orthogonal ...

Title of program: ATSP2K
Catalogue Id: ADLY_v2_0

Nature of problem
This program determines energy levels and associated wave functions for states of atoms and ions in the MCHF (LS) or Breit-Pauli (LSJ) approximation. Given the wave function, various atomic properties can be computed such as electric (Ek) and magnetic (Mk) multipole radiative transition probabilities (k max =10) between LS or LSJ states, isotope shift constants, hyperfine parameters, and gJ factors.

Versions of this program held in the CPC repository in Mendeley Data
ADLY_v1_0; ATSP_MCHF version 1.00; 10.1016/S0010-4655(00)00009-6
ADLY_v2_0; ATSP2K; 10.1016/j.cpc.2007.01.006

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

摘要：本报告介绍了一种基于动态内存分配、稀疏矩阵方法和近期开发的角度库的MCHF原子结构包。该包旨在进行大规模计算，其基础为正交轨道基组，适用于任意宇称的LS项组。在布赖特-保尔利计算中，可以包含所有算符——自旋-轨道、自旋-其他轨道、自旋-自旋以及轨道-轨道。对于跃迁概率，初始和最终状态轨道无需正交。双正交...