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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c/plocar_io	Removed redundant index reassignments in 'c_plocar_io.c'	2015-10-11 13:55:04 +02:00
doc	Added untested version of 'ProjectorShell' class	2015-10-11 13:55:04 +02:00
python	Added calculation of density matrices for a shell	2015-10-11 13:55:05 +02:00
test	Added calculation of density matrices for a shell	2015-10-11 13:55:05 +02:00
notes.txt	Initial commit	2015-10-11 13:55:03 +02:00