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https://github.com/triqs/dft_tools
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Beautify check density imag part
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@ -1345,7 +1345,7 @@ class SumkDFT(object):
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calc_in_solver_blocks : bool, optional
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Whether the property shall be diagonalized in the
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full sumk structure, or just in the solver structure.
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write_to_blockstructure : bool, optional
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Whether the diagonalization matrix shall be written to
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the BlockStructure directly.
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@ -1359,8 +1359,8 @@ class SumkDFT(object):
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"""
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trafo = {}
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if prop_to_be_diagonal == 'eal':
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prop = self.eff_atomic_levels()[ish]
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elif prop_to_be_diagonal == 'dm':
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@ -1393,7 +1393,7 @@ class SumkDFT(object):
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# measure for the 'unity' of the transformation:
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#wsqr = sum(abs(self.w.diagonal())**2) / self.w.diagonal().size
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#return wsqr
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if write_to_blockstructure:
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if self.block_structure.transformation == None:
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self.block_structure.transformation = [{} for icrsh in range(self.n_corr_shells)]
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@ -1401,11 +1401,11 @@ class SumkDFT(object):
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for sp in self.spin_block_names[self.corr_shells[icrsh]['SO']]:
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self.block_structure.transformation[icrsh][sp] = numpy.eye(self.corr_shells[icrsh]['dim'], dtype=numpy.complex_)
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self.block_structure.transformation[ish] = trafo
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return trafo
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def density_matrix(self, method='using_gf', beta=40.0):
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"""Calculate density matrices in one of two ways.
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@ -1884,10 +1884,10 @@ class SumkDFT(object):
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# collect data from mpi:
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dens = mpi.all_reduce(mpi.world, dens, lambda x, y: x + y)
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mpi.barrier()
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import numpy as np
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if np.abs(np.imag(dens)) > 1e-20:
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mpi.report("Warning: Imaginary part in density will be ignored ({})".format(str(np.abs(np.imag(dens)))))
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return np.real(dens)
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if abs(dens.imag) > 1e-20:
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mpi.report("Warning: Imaginary part in density will be ignored ({})".format(str(abs(dens.imag))))
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return dens.real
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def set_mu(self, mu):
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r"""
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