Oleg E. Peil 3317371762 Added calculation of density matrices for a shell ... A method 'density_matrix()' for evaluating a density matrix of a given shell has been added to class ProjectorShell. It requires an ElectronicStructure object as an input an by default produces a site- and spin-diagonal part of the density matrix using the Fermi-weights obtained directly from VASP. Ideally, this density matrix should coincide with the one calculated within VASP itself (inside the LDA+U module). Corresponding sanity test has been added, which shows only that the calculation does not crash. Real numerical tests are needed.		2015-10-11 13:55:05 +02:00
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vasp	Added calculation of density matrices for a shell	2015-10-11 13:55:05 +02:00
__init__.py	Added first draft of general converter to handle general H(k)	2014-04-02 17:54:31 +02:00
converter_tools.py	[doc] New documentation	2015-04-21 14:31:15 +02:00
hk_converter.py	[doc] New documentation	2015-04-21 14:31:15 +02:00
wien2k_converter.py	Removes work around for issue #41	2015-08-10 16:14:51 +02:00