LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-06-29 08:24:54 +02:00
Code Issues Releases Wiki Activity

remove debug output, revert to pre-PR

Browse Source
This commit is contained in:
Alexander Hampel 2022-09-08 08:14:40 -04:00
parent 39f6af050c
commit d36467402e
1 changed files with 2 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
python/triqs_dft_tools/converters/plovasp/proj_group.py
View File

@ -416,9 +416,8 @@ class ProjectorGroup:
overlap = np.dot(p_matrix, p_matrix.conj().T)
# Calculate [O^{-1/2}]_{m m'}
eig, eigv = np.linalg.eigh(overlap)
eig = np.around(eig,10)
#assert np.all(eig > 0.0), ("Negative eigenvalues of the overlap matrix:"
# "projectors are ill-defined")
assert np.all(eig > 0.0), ("Negative eigenvalues of the overlap matrix:"
"projectors are ill-defined")
sqrt_eig = 1.0 / np.sqrt(eig)
shalf = np.dot(eigv * sqrt_eig, eigv.conj().T)
# Apply \tilde{P}_{m v} = \sum_{m'} [O^{-1/2}]_{m m'} P_{m' v}