On Dec 19, 2011, at 6:54 PM, Jussi Lehtola wrote: > To do this I'd need to know which entries are used in the checkpoint > files, i.e., what I have to write out.
For all intents and purposes, all this code is in the OpenQube side-project: https://github.com/cryos/openqube/blob/master/src/gaussianfchk.cpp Granted, we will soon also support reading orbital eigenvalues/energies and symmetry labels, which are nice. Gaussian finally has a complete description of the format: http://www.gaussian.com/g_tech/g_ur/f_formchk.htm > Furthermore I'd like to know where the evaluation of the orbitals and > densities is performed; I might contribute the code necessary to go > beyond d-functions in Avogadro. https://github.com/cryos/openqube/blob/master/src/gaussianset.cpp Before you add code for other functions, please let me know and I'll get you in touch with someone who's planning on restructuring the code for improved speed and also the higher-order functions. -Geoff ------------------------------------------------------------------------------ Write once. Port to many. Get the SDK and tools to simplify cross-platform app development. Create new or port existing apps to sell to consumers worldwide. Explore the Intel AppUpSM program developer opportunity. appdeveloper.intel.com/join http://p.sf.net/sfu/intel-appdev _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
