mirror of https://github.com/triqs/dft_tools
_get_hermitian_quantity_from_gf to avoid code duplication
This commit is contained in:
Gernot J. Kraberger
parent
8d6d8b53c5
commit
2c6149228a
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@ -851,38 +851,22 @@ class SumkDFT(object):
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elif (ind1 < 0) and (ind2 < 0):
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self.deg_shells[ish].append([block1, block2])
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def analyse_block_structure_from_gf(self, G, threshold=1.e-5, include_shells=None, analyse_deg_shells = True):
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r"""
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Determines the block structure of local Green's functions by analysing
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the structure of the corresponding non-interacting Green's function.
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The resulting block structures for correlated shells are
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stored in the :class:`SumkDFT.block_structure <dft.block_structure.BlockStructure>`
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attribute.
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def _get_hermitian_quantity_from_gf(self, G):
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""" Convert G to a Hermitian quantity
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This is a safer alternative to analyse_block_structure, because
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the full non-interacting Green's function is taken into account
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and not just the density matrix and Hloc.
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For G(tau) and G(iw), G(tau) is returned.
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For G(t) and G(w), the spectral function is returned.
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Parameters
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----------
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G : list of BlockGf of GfImFreq or GfImTime
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the non-interacting Green's function for each inequivalent correlated shell
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threshold : real, optional
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If the difference between matrix elements is below threshold,
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they are considered to be equal.
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include_shells : list of integers, optional
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List of correlated shells to be analysed.
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If include_shells is not provided all correlated shells will be analysed.
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analyse_deg_shells : bool
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Whether to call the analyse_deg_shells function
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after having finished the block structure analysis
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G : list of BlockGf of GfImFreq, GfImTime, GfReFreq or GfReTime
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the input Green's function
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Returns
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-------
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G : list of BlockGf of GfImFreq or GfImTime
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the Green's function transformed into the new block structure
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gf : list of BlockGf of GfImTime or GfReFreq
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the output G(tau) or A(w)
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"""
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# make a GfImTime from the supplied GfImFreq
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if all(isinstance(g_sh._first(), GfImFreq) for g_sh in G):
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gf = [BlockGf(name_block_generator = [(name, GfImTime(beta=block.mesh.beta,
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@ -922,6 +906,43 @@ class SumkDFT(object):
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g << 1.0j*(g-g.conjugate().transpose())/2.0/numpy.pi
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else:
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raise Exception("G must be a list of BlockGf of either GfImFreq, GfImTime, GfReFreq or GfReTime")
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return gf
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def analyse_block_structure_from_gf(self, G, threshold=1.e-5, include_shells=None, analyse_deg_shells = True):
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r"""
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Determines the block structure of local Green's functions by analysing
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the structure of the corresponding non-interacting Green's function.
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The resulting block structures for correlated shells are
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stored in the :class:`SumkDFT.block_structure <dft.block_structure.BlockStructure>`
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attribute.
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This is a safer alternative to analyse_block_structure, because
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the full non-interacting Green's function is taken into account
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and not just the density matrix and Hloc.
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Parameters
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----------
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G : list of BlockGf of GfImFreq, GfImTime, GfReFreq or GfReTime
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the non-interacting Green's function for each inequivalent correlated shell
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threshold : real, optional
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If the difference between matrix elements is below threshold,
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they are considered to be equal.
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include_shells : list of integers, optional
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List of correlated shells to be analysed.
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If include_shells is not provided all correlated shells will be analysed.
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analyse_deg_shells : bool
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Whether to call the analyse_deg_shells function
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after having finished the block structure analysis
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Returns
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-------
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G : list of BlockGf of GfImFreq or GfImTime
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the Green's function transformed into the new block structure
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"""
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gf = self._get_hermitian_quantity_from_gf(G)
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# initialize the variables
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self.gf_struct_solver = [{} for ish in range(self.n_inequiv_shells)]
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@ -1031,45 +1052,7 @@ class SumkDFT(object):
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null_space = compress(null_mask, vh, axis=0)
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return null_space.conjugate().transpose()
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# make a GfImTime from the supplied GfImFreq
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if all(isinstance(g_sh._first(), GfImFreq) for g_sh in G):
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gf = [BlockGf(name_block_generator = [(name, GfImTime(beta=block.mesh.beta,
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indices=block.indices,n_points=len(block.mesh)+1)) for name, block in g_sh])
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for g_sh in G]
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for ish in range(len(gf)):
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for name, g in gf[ish]:
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g.set_from_inverse_fourier(G[ish][name])
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# keep a GfImTime from the supplied GfImTime
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elif all(isinstance(g_sh._first(), GfImTime) for g_sh in G):
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gf = G
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# make a spectral function from the supplied GfReFreq
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elif all(isinstance(g_sh._first(), GfReFreq) for g_sh in G):
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gf = [g_sh.copy() for g_sh in G]
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for ish in range(len(gf)):
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for name, g in gf[ish]:
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g << 1.0j*(g-g.conjugate().transpose())/2.0/numpy.pi
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elif all(isinstance(g_sh._first(), GfReTime) for g_sh in G):
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def get_delta_from_mesh(mesh):
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w0 = None
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for w in mesh:
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if w0 is None:
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w0 = w
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else:
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return w-w0
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gf = [BlockGf(
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name_block_generator = [(name,
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GfReFreq(
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window=(-numpy.pi*(len(block.mesh)-1) / (len(block.mesh)*get_delta_from_mesh(block.mesh)), numpy.pi*(len(block.mesh)-1) / (len(block.mesh)*get_delta_from_mesh(block.mesh))),
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n_points=len(block.mesh),
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indices=block.indices)) for name, block in g_sh])
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for g_sh in G]
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for ish in range(len(gf)):
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for name, g in gf[ish]:
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g.set_from_fourier(G[ish][name])
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g << 1.0j*(g-g.conjugate().transpose())/2.0/numpy.pi
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else:
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raise Exception("G must be a list of BlockGf of either GfImFreq, GfImTime, GfReFreq or GfReTime")
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gf = self._get_hermitian_quantity_from_gf(G)
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if include_shells is None:
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# include all shells
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