A set of routines for efficient and accurate computation of lattice sums of 1rn -potentials
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Abstract
Subroutines are supplied which allow for the computation of lattice sums and their Fourier transforms including first and second derivatives for potentials of the form 1 r^nfor arbitrary integer n and arbitrary lattices. All summation limits and parameters are automatically determined according to the desired accuracy. By using a generalized Ewald-type summation scheme arbitrary accuracy may be achieved with a limited number of summation terms down to exponents n=1. The routines were develo...
Title of program: FP
Catalogue Id: ACBM_v1_0
Nature of problem
Lattice sums over 1/r^n potentials and their FOURIER transforms and derivatives of them are needed for lattice (dynamical) calculations on molecular crystals. The convergence of a naive direct summation is bad for lower n.
Versions of this program held in the CPC repository in Mendeley Data
ACBM_v1_0; FP; 10.1016/0010-4655(91)90027-I
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
创建时间：
2019-11-11
