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https://github.com/triqs/dft_tools
synced 2024-09-12 05:38:31 +02:00
Ignore imaginary part of the density when calculating mu
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@ -667,7 +667,7 @@ class SumkDFT(object):
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return Sigma_out
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return Sigma_out
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def extract_G_loc(self, mu=None, iw_or_w='iw', with_Sigma=True, with_dc=True, broadening=None,
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def extract_G_loc(self, mu=None, iw_or_w='iw', with_Sigma=True, with_dc=True, broadening=None,
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transform_to_solver_blocks=True):
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transform_to_solver_blocks=True, show_warnings=True):
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r"""
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r"""
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Extracts the local downfolded Green function by the Brillouin-zone integration of the lattice Green's function.
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Extracts the local downfolded Green function by the Brillouin-zone integration of the lattice Green's function.
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@ -686,6 +686,9 @@ class SumkDFT(object):
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transform_to_solver_blocks : bool, optional
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transform_to_solver_blocks : bool, optional
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If True (default), the returned G_loc will be transformed to the block structure ``gf_struct_solver``,
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If True (default), the returned G_loc will be transformed to the block structure ``gf_struct_solver``,
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else it will be in ``gf_struct_sumk``.
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else it will be in ``gf_struct_sumk``.
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show_warnings : bool, optional
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Displays warning messages during transformation
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(Only effective if transform_to_solver_blocks = True
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Returns
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Returns
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-------
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-------
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@ -753,11 +756,11 @@ class SumkDFT(object):
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icrsh, gf, direction='toLocal')
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icrsh, gf, direction='toLocal')
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if transform_to_solver_blocks:
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if transform_to_solver_blocks:
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return self.transform_to_solver_blocks(G_loc)
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return self.transform_to_solver_blocks(G_loc, show_warnings=show_warnings)
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return G_loc
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return G_loc
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def transform_to_solver_blocks(self, G_loc, G_out=None):
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def transform_to_solver_blocks(self, G_loc, G_out=None, show_warnings = True):
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""" transform G_loc from sumk to solver space
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""" transform G_loc from sumk to solver space
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Parameters
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Parameters
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@ -794,7 +797,8 @@ class SumkDFT(object):
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ish_from=self.inequiv_to_corr[ish],
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ish_from=self.inequiv_to_corr[ish],
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ish_to=ish,
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ish_to=ish,
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space_from='sumk',
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space_from='sumk',
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G_out=G_out[ish])
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G_out=G_out[ish],
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show_warnings = show_warnings)
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# return only the inequivalent shells:
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# return only the inequivalent shells:
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return G_out
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return G_out
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@ -1808,8 +1812,10 @@ class SumkDFT(object):
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# collect data from mpi:
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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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dens = mpi.all_reduce(mpi.world, dens, lambda x, y: x + y)
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mpi.barrier()
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mpi.barrier()
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import numpy as np
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return dens
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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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def set_mu(self, mu):
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def set_mu(self, mu):
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r"""
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r"""
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