On Mon, 19 Dec 2011 19:28:00 -0500 Geoff Hutchison <ge...@geoffhutchison.net> wrote: > On Dec 19, 2011, at 6:54 PM, Jussi Lehtola wrote: > > 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.
Please do. I'd think that the evaluation could be speeded up, simplified and written more compactly. -- -------------------------------------------------------- Mr. Jussi Lehtola, M. Sc. Doctoral Student jussi.leht...@helsinki.fi Department of Physics http://www.helsinki.fi/~jzlehtol University of Helsinki Office phone: +358 9 191 50 632 Finland -------------------------------------------------------- Jussi Lehtola, FM Tohtorikoulutettava jussi.leht...@helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Helsingin Yliopisto Työpuhelin: (0)9 191 50 632 -------------------------------------------------------- ------------------------------------------------------------------------------ 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
