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I had changed something for QE. Corrected.

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Olivier Gingras 2024-11-12 12:08:49 -05:00
parent 917b269fef
commit 813cfff7f7
1 changed files with 2 additions and 2 deletions
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python/triqs_dft_tools/sumk_dft.py
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@ -2387,8 +2387,8 @@ class SumkDFT(object):
ib2 = band_window[0][ik, 1]
for inu in range(self.n_orbitals[ik, 0]):
for imu in range(self.n_orbitals[ik, 0]):
valre = (deltaN['up'][ik][inu, imu].real + deltaN['down'][ik][inu, imu].real)
valim = (deltaN['up'][ik][inu, imu].imag + deltaN['down'][ik][inu, imu].imag)
valre = (deltaN['up'][ik][inu, imu].real + deltaN['down'][ik][inu, imu].real) / 2.0
valim = (deltaN['up'][ik][inu, imu].imag + deltaN['down'][ik][inu, imu].imag) / 2.0
# write into delta_N
delta_N[ik, inu, imu] = valre + 1j*valim
if mpi.is_master_node():