From: Noel O'B. <no...@ca...> - 2006-04-18 13:08:16
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I've realised that scfvalues cannot be a Numeric array as the number of dimensions varies (that is, different geo opt steps have different numbers of scf cycles). We could use a list of Numeric arrays instead. If you agree, I'll update the wiki (and the code). Regards, Noel |