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
..
converters	Added calculation of density matrices for a shell	2015-10-11 13:55:05 +02:00
__init__.py	Moved U_matrix to TRIQS library	2015-06-17 18:19:30 +02:00
clear_h5_output.py	Fix subgroup name in clear_h5_output.py	2015-03-12 11:01:02 +01:00
CMakeLists.txt	Clean CMakeLists.txt	2013-08-07 16:30:09 +02:00
sumk_dft_tools.py	Removes work around for issue #41	2015-08-10 16:14:51 +02:00
sumk_dft.py	Removes work around for issue #41	2015-08-10 16:14:51 +02:00
symmetry.py	Removes work around for issue #41	2015-08-10 16:14:51 +02:00
trans_basis.py	[doc] New documentation	2015-04-21 14:31:15 +02:00
update_archive.py	Unify notation in sumk_dft_tools.	2015-01-22 10:47:53 +01:00