From fbbba5dc9553d0a1a7b3af686bb068491b4b65ca Mon Sep 17 00:00:00 2001 From: Alexander Hampel Date: Wed, 2 Aug 2023 11:43:46 -0400 Subject: [PATCH] [fix] w90 conv more generous matching to find fermi --- python/triqs_dft_tools/converters/wannier90.py | 2 +- python/triqs_dft_tools/sumk_dft.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/python/triqs_dft_tools/converters/wannier90.py b/python/triqs_dft_tools/converters/wannier90.py index f925c006..a0ff91ce 100644 --- a/python/triqs_dft_tools/converters/wannier90.py +++ b/python/triqs_dft_tools/converters/wannier90.py @@ -859,7 +859,7 @@ def read_misc_input(w90_seed, n_spin_blocks, n_k): for line in out_data: if 'number of Kohn-Sham states' in line: n_ks = int(line.split()[-1]) - elif 'Fermi energy' in line: + elif 'the Fermi energy is' in line: fermi_energy = float(line.split()[-2]) elif 'reciprocal axes' in line: reading_kpt_basis = True diff --git a/python/triqs_dft_tools/sumk_dft.py b/python/triqs_dft_tools/sumk_dft.py index a4c0054a..e499230a 100644 --- a/python/triqs_dft_tools/sumk_dft.py +++ b/python/triqs_dft_tools/sumk_dft.py @@ -675,7 +675,7 @@ class SumkDFT(object): if isinstance(self.mesh, MeshReFreq): if self.min_band_energy is None or self.max_band_energy is None: self.calculate_min_max_band_energies() - mesh = np.array([i for i in self.mesh.values()]) + mesh = np.linspace(self.mesh.w_min, self.mesh.w_max, len(self.mesh)) if mesh[0] > (self.min_band_energy - self.chemical_potential) or mesh[-1] < (self.max_band_energy - self.chemical_potential): warn('The given Sigma is on a mesh which does not cover the band energy range. The Sigma MeshReFreq runs from %f to %f, while the band energy (minus the chemical potential) runs from %f to %f'%(mesh[0], mesh[-1], self.min_band_energy, self.max_band_energy))