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[fix] w90 conv more generous matching to find fermi

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This commit is contained in:
Alexander Hampel 2023-08-02 11:43:46 -04:00
parent 23723bc580
commit fbbba5dc95
2 changed files with 2 additions and 2 deletions
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2
python/triqs_dft_tools/converters/wannier90.py
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@ -859,7 +859,7 @@ def read_misc_input(w90_seed, n_spin_blocks, n_k):
for line in out_data: for line in out_data:
if 'number of Kohn-Sham states' in line: if 'number of Kohn-Sham states' in line:
n_ks = int(line.split()[-1]) n_ks = int(line.split()[-1])
elif 'Fermi energy' in line: elif 'the Fermi energy is' in line:
fermi_energy = float(line.split()[-2]) fermi_energy = float(line.split()[-2])
elif 'reciprocal axes' in line: elif 'reciprocal axes' in line:
reading_kpt_basis = True reading_kpt_basis = True

2
python/triqs_dft_tools/sumk_dft.py
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@ -675,7 +675,7 @@ class SumkDFT(object):
if isinstance(self.mesh, MeshReFreq): if isinstance(self.mesh, MeshReFreq):
if self.min_band_energy is None or self.max_band_energy is None: if self.min_band_energy is None or self.max_band_energy is None:
self.calculate_min_max_band_energies() 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): 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)) 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))