mirror of
https://github.com/triqs/dft_tools
synced 2024-12-22 20:34:38 +01:00
Merge branch 'unstable' into py3
merge latest commit de163cce03
for
enhanced warning for set_Sigma if ReFreqMesh is too small into py3
This commit is contained in:
commit
9d94c78cba
@ -165,6 +165,9 @@ class SumkDFT(object):
|
||||
if use_dft_blocks:
|
||||
self.analyse_block_structure()
|
||||
|
||||
self.min_band_energy = None
|
||||
self.max_band_energy = None
|
||||
|
||||
################
|
||||
# hdf5 FUNCTIONS
|
||||
################
|
||||
@ -639,6 +642,15 @@ class SumkDFT(object):
|
||||
else:
|
||||
gf << Sigma_imp[icrsh][bname]
|
||||
|
||||
#warning if real frequency self energy is within the bounds of the band energies
|
||||
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()
|
||||
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
|
||||
|
||||
@ -2144,6 +2156,18 @@ class SumkDFT(object):
|
||||
|
||||
return res
|
||||
|
||||
def calculate_min_max_band_energies(self):
|
||||
hop = self.hopping
|
||||
diag_hop = numpy.zeros(hop.shape[:-1])
|
||||
hop_slice = mpi.slice_array(hop)
|
||||
diag_hop_slice = mpi.slice_array(diag_hop)
|
||||
diag_hop_slice[:] = numpy.linalg.eigvalsh(hop_slice)
|
||||
diag_hop = mpi.all_reduce(mpi.world, diag_hop, lambda x, y: x + y)
|
||||
min_band_energy = diag_hop.min().real
|
||||
max_band_energy = diag_hop.max().real
|
||||
self.min_band_energy = min_band_energy
|
||||
self.max_band_energy = max_band_energy
|
||||
return min_band_energy, max_band_energy
|
||||
|
||||
################
|
||||
# FIXME LEAVE UNDOCUMENTED
|
||||
|
Loading…
Reference in New Issue
Block a user