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https://github.com/triqs/dft_tools
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This fix ensures than in the bloch_basis=False mode the complex diagonal components of the Hamiltonian are zero. If this is not checked it can lead to instabilities in the inversion for G_latt, which is a problem for ReFreq Green's functions
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@ -486,6 +486,19 @@ class Wannier90Converter(ConverterTools):
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else:
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else:
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# make Fourier transform H(R) -> H(k) : it can be done one spin at a time
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# make Fourier transform H(R) -> H(k) : it can be done one spin at a time
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hamk = self.fourier_ham(hamr_full[isp])
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hamk = self.fourier_ham(hamr_full[isp])
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# Sanity check if imaginary diagonal elements are zero, otherwise instabilties in lattice Gf!
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diag_iterator = range(0,dim_corr_shells)
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for ik in range(self.n_k):
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if not numpy.allclose(hamk[ik][diag_iterator, diag_iterator].imag, 0, atol=1e-10):
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mpi.report('ERROR: Wannier Hamiltonian has complex diagonal entries. '
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+ f'First occurred at kpt {ik}:')
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with numpy.printoptions(formatter={'float': '{:+.10f}'.format}):
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mpi.report('\nWannier Hamiltonian diagonal, Fourier(H(r)), imaginary')
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mpi.report(hamk[ik][diag_iterator, diag_iterator].imag)
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mpi.MPI.COMM_WORLD.Abort(1)
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# set imaginary part to zero
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hamk[ik][diag_iterator, diag_iterator] = hamk[ik][diag_iterator, diag_iterator].real + 0*1j
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# finally write hamk into hoppings
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# finally write hamk into hoppings
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for ik in range(self.n_k):
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for ik in range(self.n_k):
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hopping[ik, isp] = hamk[ik] - numpy.identity(numpy.max(n_orbitals)) * self.fermi_energy
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hopping[ik, isp] = hamk[ik] - numpy.identity(numpy.max(n_orbitals)) * self.fermi_energy
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