Ceilidh ... Re^2: How to produce output in machine-easy-readable format, e.g. binary?

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Re^2: How to produce output in machine-easy-readable format, e.g. binary?

Andriy Zhugayevych
azh@ukr.net

Thank you, do you know such kind of conversion program, except Datagam? If the only solution is to read Firefly output file, do you know how to change the default 6-digits precision of the Firefly and avoid fixed-text-field-width overflow for large atomic basis sets and heavy atoms?

On Thu Aug 4 '11 2:24am, Amir Nasser Shamkhali wrote
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>Dear Andriy
>I think that you can open very larg output files by programmer file editor (PFE32.exe) program which is free for download. This software opens verly larg text files rapidly with variety of options. Also in order to read very large results such as molecular orbitals and etc, you can write a simple fortran program too read and save a part of out file.

>Sincerely
>
>
>On Tue Aug 2 '11 3:26am, Andriy Zhugayevych wrote
>-------------------------------------------------
>>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)?

Thu Aug 4 '11 8:02pm

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