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I had changed something for QE. Corrected.
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python/triqs_dft_tools/sumk_dft.py

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -2387,8 +2387,8 @@ def calc_density_correction(self, filename=None, dm_type=None, spinave=False, kp
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ib2 = band_window[0][ik, 1]
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for inu in range(self.n_orbitals[ik, 0]):
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for imu in range(self.n_orbitals[ik, 0]):
2390-
valre = (deltaN['up'][ik][inu, imu].real + deltaN['down'][ik][inu, imu].real)
2391-
valim = (deltaN['up'][ik][inu, imu].imag + deltaN['down'][ik][inu, imu].imag)
2390+
valre = (deltaN['up'][ik][inu, imu].real + deltaN['down'][ik][inu, imu].real) / 2.0
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valim = (deltaN['up'][ik][inu, imu].imag + deltaN['down'][ik][inu, imu].imag) / 2.0
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# write into delta_N
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delta_N[ik, inu, imu] = valre + 1j*valim
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if mpi.is_master_node():

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