mirror of
https://github.com/triqs/dft_tools
synced 2024-12-22 20:34:38 +01:00
c426946803
The mapping for NORMION = True has been implemented. Also, the orthogonalization loop has been fixed. First of all, orthogonalization should be done separately for each block map 'bl_map'. Second, one has to take into account that the orbital dimensions of the block matrix can vary from block to block. To make that the overlap matrix is non-singular one, thus, has to pass to 'orthogonalize_projector_matrix()' only a view of a submatrix of 'pmat' corresponding to the current block. Two tests to check the simplest cases have been added. |
||
---|---|---|
.. | ||
_inpconf | ||
_plocar_io | ||
_plotools | ||
_proj_group | ||
_proj_shell | ||
_vaspio | ||
.gitignore | ||
run_all.sh | ||
test_all.py |