Nevertheless significant compression should be possible using some knowledge of the physics, e.g. through projecting on atomic wavefunctions. Mind you, this is a lossy compression if a minimal basis is used. I've seen pretty good compression and a decent completeness for example by projecting on an STO-6G basis for example. That was with a different coff though, but still using plane waves and DFT.
Axel ------Original Message------ From: Paolo Giannozzi Sender: pw_forum-bounces at pwscf.org To: PWSCF Forum ReplyTo: PWSCF Forum Subject: Re: [Pw_forum] A few questions about MD simulations Sent: Jun 1, 2013 7:36 PM On Sat, 2013-06-01 at 10:06 -0400, Mike Marchywka wrote: > Don't ignore the possibility of adding compression code, > something like gzip large data files are written in binary format, so there is little to be gained from compression. P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy.
