以ρ=αr+βlnr为坐标网点的Hartree-Fock完备基矢计算程序

计算物理 ›› 1993, Vol. 10 ›› Issue (4): 513-516.

以ρ=αr+βlnr为坐标网点的Hartree-Fock完备基矢计算程序

习金华, 吴礼金, 李白文

中国科学院武汉物理研究所波谱与原子分子物理国家重点实验室, 武汉 430071

收稿日期:1992-06-01 修回日期:1993-03-09 出版日期:1993-12-25 发布日期:1993-12-25
基金资助:
国家自然科学基金;中国科学院LWTZ-1298经费资助

HARTREE-FOCK BASIS PROGRAM WITH ρ=αr+βlnr RADIAL MESH

Xi Jinhua, Wu Lijin, Li Baiwen

Laboratory of Magnetic Resonance and Atonic and Molecular Physics, Wuhan Institute of Physics, The Chinese Academy of Sciences, Wuhan

Received:1992-06-01 Revised:1993-03-09 Online:1993-12-25 Published:1993-12-25

摘要/Abstract

摘要： 本文以Fischer编写的多组态HF Fortran程序为基础,将坐标网点由ρ=1nZr改为ρ=αr+βlnr,同时,增加计算连续态的功能,从而得到一个可以同时处理束缚态和连续态的HF完备基矢程序包。为了检验基矢的完备性,我们计算了库仑场下的Thomas-Reiche-Kuhn(TRK)求和。

关键词: 坐标网点, Hartree-Fock基矢集, 完备性

Abstract: Based on the multi-configuration Hartree-Fock program code designed by Fischer, a program code is presented for treating the bound states as well as the continuum states, with transforming the radial mesh from ρ=lnZr to ρ=αr+βlnr. As an illustration of the completeness of the basis sets obtained from this program, the results of Thomas-Reiche-Kuhn sums under the Coulomb potential, are given as well.

Key words: radial mesh, Hartree-Fock complete basis, completeness

习金华, 吴礼金, 李白文. 以ρ=αr+βlnr为坐标网点的Hartree-Fock完备基矢计算程序[J]. 计算物理, 1993, 10(4): 513-516.

Xi Jinhua, Wu Lijin, Li Baiwen. HARTREE-FOCK BASIS PROGRAM WITH ρ=αr+βlnr RADIAL MESH[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 1993, 10(4): 513-516.