以ρ=αr+βlnr为坐标网点的Hartree-Fock完备基矢计算程序

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

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+β1nr,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。

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.