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look at the mesh of each shell of Sigma_imp, not just the first shell

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Jonathan Karp 2020-06-11 20:31:31 -04:00
parent 88802b859c
commit 46ecd2cd3e
1 changed files with 5 additions and 3 deletions
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8
python/sumk_dft.py
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@ -647,9 +647,11 @@ class SumkDFT(object):
if isinstance(Sigma_imp[0].mesh, MeshReFreq):
if self.min_band_energy is None or self.max_band_energy is None:
self.calculate_min_max_band_energies()
Sigma_mesh = numpy.array([i for i in Sigma_imp[0].mesh.values()])
if Sigma_mesh[0] > (self.min_band_energy - self.chemical_potential) or Sigma_mesh[-1] < (self.max_band_energy - self.chemical_potential):
warn('The given Sigma is on a mesh which does not cover the band energy range. The Sigma MeshReFreq runs from %f to %f, while the band energy (minus the chemical potential) runs from %f to %f'%(Sigma_mesh[0], Sigma_mesh[-1], self.min_band_energy, self.max_band_energy))
for gf in Sigma_imp:
Sigma_mesh = numpy.array([i for i in gf.mesh.values()])
if Sigma_mesh[0] > (self.min_band_energy - self.chemical_potential) or Sigma_mesh[-1] < (self.max_band_energy - self.chemical_potential):
warn('The given Sigma is on a mesh which does not cover the band energy range. The Sigma MeshReFreq runs from %f to %f, while the band energy (minus the chemical potential) runs from %f to %f'%(Sigma_mesh[0], Sigma_mesh[-1], self.min_band_energy, self.max_band_energy))
def transform_to_sumk_blocks(self, Sigma_imp, Sigma_out=None):
r""" transform Sigma from solver to sumk space