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https://github.com/triqs/dft_tools
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Ignore imaginary part of the density when calculating mu
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Hermann Schnait
parent
810b315c92
commit
f695ccac7a
@ -52,11 +52,11 @@ class SumkDFT(object):
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hdf_file : string
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Name of hdf5 containing the data.
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h_field : scalar, optional
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The value of magnetic field to add to the DFT Hamiltonian.
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The value of magnetic field to add to the DFT Hamiltonian.
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The contribution -h_field*sigma is added to diagonal elements of the Hamiltonian.
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It cannot be used with the spin-orbit coupling on; namely h_field is set to 0 if self.SO=True.
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use_dft_blocks : boolean, optional
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If True, the local Green's function matrix for each spin is divided into smaller blocks
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If True, the local Green's function matrix for each spin is divided into smaller blocks
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with the block structure determined from the DFT density matrix of the corresponding correlated shell.
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Alternatively and additionally, the block structure can be analysed using :meth:`analyse_block_structure <dft.sumk_dft.SumkDFT.analyse_block_structure>`
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@ -64,7 +64,7 @@ class SumkDFT(object):
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dft_data : string, optional
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Name of hdf5 subgroup in which DFT data for projector and lattice Green's function construction are stored.
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symmcorr_data : string, optional
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Name of hdf5 subgroup in which DFT data on symmetries of correlated shells
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Name of hdf5 subgroup in which DFT data on symmetries of correlated shells
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(symmetry operations, permutaion matrices etc.) are stored.
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parproj_data : string, optional
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Name of hdf5 subgroup in which DFT data on non-normalized projectors for non-correlated
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@ -291,10 +291,10 @@ class SumkDFT(object):
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bname : string
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Block name of the target block of the lattice Green's function.
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gf_to_downfold : Gf
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gf_to_downfold : Gf
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Block of the Green's function that is to be downfolded.
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gf_inp : Gf
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FIXME
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gf_inp : Gf
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FIXME
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shells : string, optional
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- if shells='corr': orthonormalized projectors for correlated shells are used for the downfolding.
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@ -343,10 +343,10 @@ class SumkDFT(object):
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bname : string
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Block name of the target block of the lattice Green's function.
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gf_to_upfold : Gf
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gf_to_upfold : Gf
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Block of the Green's function that is to be upfolded.
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gf_inp : Gf
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FIXME
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gf_inp : Gf
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FIXME
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shells : string, optional
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- if shells='corr': orthonormalized projectors for correlated shells are used for the upfolding.
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@ -391,10 +391,10 @@ class SumkDFT(object):
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- if shells='corr': ish labels all correlated shells (equivalent or not)
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- if shells='all': ish labels only representative (inequivalent) non-correlated shells
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gf_to_rotate : Gf
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gf_to_rotate : Gf
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Block of the Green's function that is to be rotated.
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direction : string
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The direction of rotation can be either
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The direction of rotation can be either
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- 'toLocal' : global -> local transformation,
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- 'toGlobal' : local -> global transformation.
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@ -444,7 +444,7 @@ class SumkDFT(object):
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def lattice_gf(self, ik, mu=None, iw_or_w="iw", beta=40, broadening=None, mesh=None, with_Sigma=True, with_dc=True):
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r"""
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Calculates the lattice Green function for a given k-point from the DFT Hamiltonian and the self energy.
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Calculates the lattice Green function for a given k-point from the DFT Hamiltonian and the self energy.
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Parameters
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----------
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@ -467,7 +467,7 @@ class SumkDFT(object):
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Data defining mesh on which the real-axis GF will be calculated, given in the form
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(om_min,om_max,n_points), where om_min is the minimum omega, om_max is the maximum omega and n_points is the number of points.
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with_Sigma : boolean, optional
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If True the GF will be calculated with the self-energy stored in self.Sigmaimp_(w/iw), for real/Matsubara GF, respectively.
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If True the GF will be calculated with the self-energy stored in self.Sigmaimp_(w/iw), for real/Matsubara GF, respectively.
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In this case the mesh is taken from the self.Sigma_imp object.
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If with_Sigma=True but self.Sigmaimp_(w/iw) is not present, with_Sigma is reset to False.
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with_dc : boolean, optional
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@ -667,7 +667,7 @@ class SumkDFT(object):
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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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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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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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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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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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-------
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@ -753,11 +756,11 @@ class SumkDFT(object):
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icrsh, gf, direction='toLocal')
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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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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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Parameters
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@ -794,15 +797,16 @@ class SumkDFT(object):
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ish_from=self.inequiv_to_corr[ish],
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ish_to=ish,
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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 G_out
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def analyse_block_structure(self, threshold=0.00001, include_shells=None, dm=None, hloc=None):
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r"""
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Determines the block structure of local Green's functions by analysing the structure of
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the corresponding density matrices and the local Hamiltonian. The resulting block structures
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Determines the block structure of local Green's functions by analysing the structure of
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the corresponding density matrices and the local Hamiltonian. The resulting block structures
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for correlated shells are stored in the :class:`SumkDFT.block_structure <dft.block_structure.BlockStructure>` attribute.
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Parameters
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@ -965,7 +969,7 @@ class SumkDFT(object):
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else:
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return w-w0
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gf = [BlockGf(name_block_generator = [(name, GfReFreq(
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window=(-numpy.pi*(len(block.mesh)-1) / (len(block.mesh)*get_delta_from_mesh(block.mesh)),
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window=(-numpy.pi*(len(block.mesh)-1) / (len(block.mesh)*get_delta_from_mesh(block.mesh)),
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numpy.pi*(len(block.mesh)-1) / (len(block.mesh)*get_delta_from_mesh(block.mesh))),
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n_points=len(block.mesh), indices=block.indices)) for name, block in g_sh], make_copies=False)
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for g_sh in G]
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@ -1344,7 +1348,7 @@ class SumkDFT(object):
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- if 'using_point_integration': Only works for diagonal hopping matrix (true in wien2k).
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beta : float, optional
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Inverse temperature.
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Inverse temperature.
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Returns
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-------
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@ -1752,7 +1756,7 @@ class SumkDFT(object):
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def total_density(self, mu=None, iw_or_w="iw", with_Sigma=True, with_dc=True, broadening=None):
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r"""
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Calculates the total charge within the energy window for a given chemical potential.
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Calculates the total charge within the energy window for a given chemical potential.
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The chemical potential is either given by parameter `mu` or, if it is not specified,
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taken from `self.chemical_potential`.
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@ -1769,7 +1773,7 @@ class SumkDFT(object):
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with
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.. math:: n(k) = Tr G_{\nu\nu'}(k, i\omega_{n}).
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.. math:: n(k) = Tr G_{\nu\nu'}(k, i\omega_{n}).
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The calculation is done in the global coordinate system, if distinction is made between local/global.
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@ -1808,8 +1812,10 @@ 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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return dens
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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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def set_mu(self, mu):
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r"""
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@ -2060,7 +2066,7 @@ class SumkDFT(object):
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return dc
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def check_projectors(self):
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"""Calculated the density matrix from projectors (DM = P Pdagger) to check that it is correct and
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"""Calculated the density matrix from projectors (DM = P Pdagger) to check that it is correct and
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specifically that it matches DFT."""
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dens_mat = [numpy.zeros([self.corr_shells[icrsh]['dim'], self.corr_shells[icrsh]['dim']], numpy.complex_)
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for icrsh in range(self.n_corr_shells)]
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