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How to produce output in machine-easy-readable format, e.g. binary?
Andriy Zhugayevych
azh@ukr.net
For large scale calculations (say 2000 basis functions) the standard Firefly-output requires a lot of time (comparable with Firefly run-time) to read eigenvectors, overlap matrix etc. when importing them into other programs, mainly because of keyword searching through large-size file, human-oriented formatting, text-field overflow checking. PUNCH file is more machine-friendly, but it does not contain e.g. overlap matrix. DICTNRY is not documented as far as I know. Datagam postprocessing capabilities are very limited. Is there a way to obtain eigenvalues, eigenvectors, overlap matrix in a compact format, e.g. binary or text similar to AUX-file in MOPAC (with the possibility to increase the output precision)?
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Tue Aug 2 '11 3:26am
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