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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
a0e9d1a18e Added a test suite for ProjectorGroup class
A preliminary test suite for class 'ProjectorGroup' was added.
Currently, only a simplest test is performed testing that
after the input is processed the resulting projectors selected
within a given energy window are corret.
2015-10-11 13:55:04 +02:00