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Beautify check density imag part

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This commit is contained in:
Manuel 2019-08-12 16:28:49 -04:00
parent ac1f55f3de
commit 46d9229722
1 changed files with 11 additions and 11 deletions
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22
python/sumk_dft.py
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@ -1345,7 +1345,7 @@ class SumkDFT(object):
calc_in_solver_blocks : bool, optional
Whether the property shall be diagonalized in the
full sumk structure, or just in the solver structure.
write_to_blockstructure : bool, optional
Whether the diagonalization matrix shall be written to
the BlockStructure directly.
@ -1359,8 +1359,8 @@ class SumkDFT(object):
"""
trafo = {}
if prop_to_be_diagonal == 'eal':
prop = self.eff_atomic_levels()[ish]
elif prop_to_be_diagonal == 'dm':
@ -1393,7 +1393,7 @@ class SumkDFT(object):
# measure for the 'unity' of the transformation:
#wsqr = sum(abs(self.w.diagonal())**2) / self.w.diagonal().size
#return wsqr
if write_to_blockstructure:
if self.block_structure.transformation == None:
self.block_structure.transformation = [{} for icrsh in range(self.n_corr_shells)]
@ -1401,11 +1401,11 @@ class SumkDFT(object):
for sp in self.spin_block_names[self.corr_shells[icrsh]['SO']]:
self.block_structure.transformation[icrsh][sp] = numpy.eye(self.corr_shells[icrsh]['dim'], dtype=numpy.complex_)
self.block_structure.transformation[ish] = trafo
return trafo
def density_matrix(self, method='using_gf', beta=40.0):
"""Calculate density matrices in one of two ways.
@ -1884,10 +1884,10 @@ class SumkDFT(object):
# collect data from mpi:
dens = mpi.all_reduce(mpi.world, dens, lambda x, y: x + y)
mpi.barrier()
import numpy as np
if np.abs(np.imag(dens)) > 1e-20:
mpi.report("Warning: Imaginary part in density will be ignored ({})".format(str(np.abs(np.imag(dens)))))
return np.real(dens)
if abs(dens.imag) > 1e-20:
mpi.report("Warning: Imaginary part in density will be ignored ({})".format(str(abs(dens.imag))))
return dens.real
def set_mu(self, mu):
r"""