dft_tools

mirror of https://github.com/triqs/dft_tools synced 2025-04-26 02:04:59 +02:00

History

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