Abstract
AbstractThe integral file structure used in the COLUMBUS Program System is described. This file structure is proposed for use as an interchange format for the exchange of information between various electronic structure codes. Access to the integral and density matrix arrays stored in the file structure is simplified by a supporting subroutine library. This library is portable across various computers and is readily available to programmers from the COLUMBUS distribution files. This library provides for the efficient processing of individual records, including the use of asynchronous I/O and the vectorized processing of packed orbital labels. The individual arrays are identified in a self‐defining and extensible manner, allowing for the addition of new integral types as demanded by the application. The format of the individual records is also self‐defining, allowing for the use of various packing and data compression methods within each record without burdening the calling program with unnecessary complications.
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