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This fixes a bug in the Wannier90 Converter when the disentanglement window isn't set by the user (#252)

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Sophie Beck 2024-04-10 15:55:14 -04:00 committed by GitHub
parent 5aba02768b
commit 7eee3d1c60
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1 changed files with 19 additions and 1 deletions
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python/triqs_dft_tools/converters/wannier90.py
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@ -620,6 +620,23 @@ def read_wannier90_blochbasis_data(wannier_seed, n_wannier_spin):
assert ks_eigenvals_spin.shape[1] == num_ks_bands, '.eig and u_dis.mat data inconsistent'
if disentangle:
# In case the disentanglement window is not set by the user, change manually both limits to
# larger window to avoid possible counting error in next line
dis_tol = 1e-5
shift_dis_down = np.any(np.isclose(np.min(ks_eigenvals_spin, axis=1), dis_window_min, atol=dis_tol, rtol=0.) == True)
shift_dis_up = np.any(np.isclose(np.max(ks_eigenvals_spin, axis=1), dis_window_max, atol=dis_tol, rtol=0.) == True)
if shift_dis_down or shift_dis_up:
if shift_dis_down:
mpi.report('WARNING: dis_win_min too close to value in .eig, manually shifting it down by '
+ '{} to avoid counting error'.format(2*dis_tol))
dis_window_min -= 2*dis_tol
if shift_dis_up:
mpi.report('WARNING: dis_win_max too close to value in .eig, manually shifting it up by '
+ '{} to avoid counting error'.format(2*dis_tol))
dis_window_max += 2*dis_tol
mpi.report('This can happen when the user did not specify disentanglement windows in .win. '
+ 'Check if this is the case here.')
# Determine which bands are inside the band window
inside_window = np.logical_and(ks_eigenvals_spin >= dis_window_min,
ks_eigenvals_spin <= dis_window_max)
@ -1168,7 +1185,8 @@ def check_bloch_basis_hk(n_corr_shells, corr_shells, n_k, n_spin_blocks, n_bands
hks_are_equal = np.isclose(downfolded_ham, wannier_ham_corr, atol=1e-4, rtol=0)
if not np.all(hks_are_equal):
index_difference = np.nonzero(np.logical_not(np.all(hks_are_equal, axis=2)))
isp, ik = np.transpose(index_difference)[0]
isp = index_difference[0][0]
ik = index_difference[1][0]
mpi.report('WARNING: mismatch between downfolded Hamiltonian and Fourier transformed '
+ 'H(R). First occurred at kpt {} and spin {}:'.format(ik, isp))