2005-12-17 Pawel Salek <pawsa@theochem.kth.se> * source/basisset.c: check whether basis set is specified somewhere. * source/densityfitting.[ch]: dumping (alpha|beta) to file. * source/dft/grid-gen.[hc]: blocked grid did lot of uncessesary work. * source/matrix/Matr.h: return a value as required. 2005-12-16 Pawel Salek <pawsa@theochem.kth.se> * Makefile.am: add bootstrap.sh to EXTRA_DIST. * basis/Makefile.am: add most of the basis sets apart from those with funny characters in the file names. * source/densityfitting.c: silence down some stuff. * source/main.cpp: fix a segfault on restart with no basis set. * source/dft/prop-eval.c: make it easier for compilers to unroll. * source/dft/rho-mat.c: ditto. 2005-12-15 Pawel Salek <pawsa@theochem.kth.se> * source/cholesky.[ch]: simple wrapper around dposv. * source/densityfitting.[ch]: direct inversion does not provide sufficient accuracy as expected; solving LE does. Some cleanup. * source/integrals_2el_layer.[ch]: rearrange calling DensFit. * source/memorymanag.h: add ergo_new() macro. * source/scf.cpp: DensFit is more opaque now, adapt. 2005-12-05 Pawel Salek <pawsa@theochem.kth.se> * dft/*.c: C++ source comptability the less-typing way. 2005-12-05 Pawel Salek <pawsa@theochem.kth.se> * configure.ac: generate some standard prefixes. * source/basisset.[ch]: search for basis sets in few standard locations. * source/main.c: use it. * source/molecule.[hc]: read basis set from the mol file unless there is one specified on the command line.