‘tripleint_cc’: A program for 2-centre variational leptonic Coulomb potential matrix elements using Hylleraas-type trial functions, with a performance optimization study

Abstract
We present a program used to calculate intricate three-particle integrals for variational calculations of solutions to the leptonic Schrödinger equation with two nuclear centres in which inter-leptonic distances (electron-electron and positron-electron) are included directly in the trial functions. The program has been used so far in calculations of He - over(H, ̄) interactions and positron H
_2
scattering, however the precisely define...

Title of program: tripleint.cc
Catalogue Id: AEEV_v1_0

Nature of problem
The 'tripleint.cc' code evaluates three-particle integrals needed in certain variational (in particular: Rayleigh-Ritz and generalized-Kohn) matrix elements for solution of the Schrödinger equation with two fixed centres (the solutions may then be used in subsequent dynamic nuclear calculations). Specifically the integrals are defined by equation (16) in the main text and contain terms proportional to r ik × r jk /r ij , i ≠j , i ≠ k , j ≠ k , with r ij the distance between leptons i and j. The ...

Versions of this program held in the CPC repository in Mendeley Data
AEEV_v1_0; tripleint.cc; 10.1016/j.cpc.2009.07.008

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

本文提出了一款程序，用于计算复杂的三粒子积分，该程序适用于求解具有两个核中心的电子薛定谔方程解的变分计算。在此计算中，直接将互电子距离（电子-电子和正电子-电子）纳入试探函数中。迄今为止，该程序已被应用于氦-（H, ̄）相互作用和正电子 H2 散射的计算中，然而，其精确定义...