3 Commits

Author	SHA1	Message	Date
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
Oleg E. Peil	0c4e3ad006	Changed order of indices of 'proj_arr' array ... When a ProjectorShell is created it creates a view of the full projector array with orbital 'ilm' and band 'ib' indices interchanged. The reason for this is that this corresponds more naturally to the definition of the projector P_{m\nu} and also allows for multiplications of projector matrices without additional transposition. The tests have been modified accordingly.	2015-10-11 13:55:04 +02:00
Oleg E. Peil	5c3b3d0b8d	Added several tests ... Tests for 'select_bands()' and class 'ProjectorShell' have been added. The function and class methods have been fixed accordingly to pass the tests.	2015-10-11 13:55:04 +02:00