MODULAR LIBRARIES AND LITERATE PROGRAMMING IN SOFTWARE FOR ABINITIO ATOMIC AND MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS

Modular libraries and literate programming in software for ab initio atomic and molecular electronic structure calculations are proposed as a short way out of a software crisis which is hindering innovation in the field. A discussion is presented of the three modules developed by the authors. The authors conclude that development and use of a MODLIB-AMESC system offers a practical way out of the software crisis in ab initio electronic structure theory.