Multiconfiguration electron density function for the ATSP2K-package

Abstract A new atsp2K module is presented for evaluating the electron density function of any multiconfiguration Hartree–Fock or configuration interaction wave function in the non-relativistic or relativistic Breit–Pauli approximation. It is first stressed that the density function is not a priori spherically symmetric in the general open shell case. Ways of building it as a spherical symmetric function are discussed, from which the radial electron density function emerges. This function is written in... Title of program: DENSITY Catalogue Id: AEFR_v1_0 Nature of problem This program determines the atomic electronic density in the MCHF (LS ) or Breit-Pauli (LS J) approximation. It also evaluates the natural orbitals by diagonalizing the density matrix. Versions of this program held in the CPC repository in Mendeley Data AEFR_v1_0; DENSITY; 10.1016/j.cpc.2009.10.014 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)摘要：本文提出一款全新的atsp2K模块，用于在非相对论或相对论布雷特-保利（Breit-Pauli）近似下，计算任意多组态哈特利-福克（Multiconfiguration Hartree–Fock, MCHF）或组态相互作用波函数的电子密度函数。首先需强调，在一般开壳层情形下，电子密度函数并非先验地具有球对称性。本文讨论了将其构建为球对称函数的可行路径，由此可导出径向电子密度函数，该函数可表示为…… 程序名称：DENSITY 目录编号：AEFR_v1_0 问题本质：本程序可求解多组态哈特利-福克（MCHF, Multiconfiguration Hartree–Fock）（LS耦合）或布雷特-保利（Breit-Pauli）（LSJ耦合）近似下的原子电子密度；同时可通过对角化密度矩阵（density matrix）计算自然轨道（natural orbital）。 存放在Mendeley数据集中CPC库的本程序版本： AEFR_v1_0; DENSITY; 10.1016/j.cpc.2009.10.014 本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2018）