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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inpconf	Fixed a bug in 'inpconf.py'	2015-10-11 13:55:04 +02:00
plocar_io	Added a small test suite for 'c_plocar_io' module	2015-10-11 13:55:04 +02:00
plotools	Added calculation of density matrices for a shell	2015-10-11 13:55:05 +02:00
vaspio	Added a test suite for module 'vaspio'	2015-10-11 13:55:04 +02:00
adv_example.cfg	* Restructured the directory structure * Added some half-day long development including tests	2015-10-11 13:55:03 +02:00