AN ELECTRON REPULSION INTEGRAL COMPRESSION ALGORITHM

被引：8

作者：

FULSCHER, MP ^{[1
]}

WIDMARK, PO ^{[1
]}

机构：

[1] IBM SWEDEN,S-20312 MALMO,SWEDEN

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1993年 / 14卷 / 01期

关键词：

D O I：

10.1002/jcc.540140104

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A data compression algorithm for packing/unpacking floating point numbers is presented. The method has been used to compress large volumes of data commonly generated in ab initio quantum mechanical calculations. To retain an accuracy of 10(-6) Hartree on the final energy, the required file space needed is approximately half its original size whereas the CPU time required to solve the Hartree-Fock self-consistent field equations increases with 30-60%.

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页码：8 / 12

页数：5

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