File: ChangeLog

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ergo 3.5-1
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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.