Continuum wavefunction solver for GRASP

Abstract
Relativistic V^(N-1)continuum orbitals are solved numerically within the framework of the GRASP code [K. Dyall et al., Comput. Phys. Commun. 55 (1989) 425]. Normalization is accomplished with a relativistic WKB method or curve fitting, depending on whether the core is an ion or is neutral. In the normalization, the phase shift (relative to hydrogen) is also calculated. The spacing of the radial grid at large distances is automatically determined to provide at least 10 grid points per half ...

Title of program: CONTWVG
Catalogue Id: AANC_v2_0 [ACNK]

Nature of problem
The relativistic Dirac-Fock equations are set up and solved numerically for continuum wavefunctions within the framework of the GRASP program, K.G. Dyall, et al, CPC 55(1989)425-456.

Versions of this program held in the CPC repository in Mendeley Data
AANC_v1_0; MCDF; 10.1016/0010-4655(80)90041-7
AANC_v2_0; CONTWVG; 10.1016/0010-4655(93)90136-Z
AANC_v3_0; CONTWVSA version 1.0; 10.1016/S0010-4655(01)00208-9

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

摘要
在GRASP程序框架[K. Dyall等，《Computer Physics Communications》，55卷(1989) 425页]内，通过数值方法求解相对论性V^(N-1)连续轨道。归一化过程根据原子实为离子态还是中性态，分别采用相对论性WKB方法或曲线拟合完成。归一化过程中还将计算（相对于氢原子的）相移。径向网格在大距离处的间距将自动确定，以确保每半个...至少包含10个网格点。

程序名称：CONTWVG
目录编号：AANC_v2_0 [ACNK]

问题本质
在GRASP程序框架[K.G. Dyall等，《Computer Physics Communications》，55卷(1989) 425-456页]内，针对连续态波函数建立并数值求解相对论性狄拉克-福克（Dirac-Fock）方程。

Mendeley数据集中收录于CPC程序库的该程序版本：
1. AANC_v1_0；MCDF；DOI:10.1016/0010-4655(80)90041-7
2. AANC_v2_0；CONTWVG；DOI:10.1016/0010-4655(93)90136-Z
3. AANC_v3_0；CONTWVSA 1.0版；DOI:10.1016/S0010-4655(01)00208-9

本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2019年）