LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-10-28 01:38:17 +01:00
Code Issues Releases Wiki Activity

Fix compatibility against numpy 2.0

Browse Source
This commit is contained in:
Nils Wentzell 2024-06-21 11:47:39 -04:00
parent b58f676d02
commit 1753594cfd
2 changed files with 3 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
python/triqs_dft_tools/sumk_dft_transport.py
View File

@ -620,14 +620,14 @@ def transport_distribution(sum_k, beta, directions=['xx'], energy_window=None, O
print("Omega mesh automatically repined to: ", temp_Om_mesh)
Gamma_w = {direction: numpy.zeros((len(temp_Om_mesh), n_om),
dtype=numpy.float_) for direction in directions}
dtype=numpy.float64) for direction in directions}
# Sum over all k-points
ikarray = numpy.array(list(range(sum_k.n_k)))
for ik in mpi.slice_array(ikarray):
# Calculate G_w for ik and initialize A_kw
G_w = sum_k.lattice_gf(ik, mu, broadening=broadening, mesh=mesh, with_Sigma=with_Sigma)
A_kw = [numpy.zeros((sum_k.n_orbitals[ik][isp], sum_k.n_orbitals[ik][isp], n_om), dtype=numpy.complex_)
A_kw = [numpy.zeros((sum_k.n_orbitals[ik][isp], sum_k.n_orbitals[ik][isp], n_om), dtype=numpy.complex128)
for isp in range(n_inequiv_spin_blocks)]
for isp in range(n_inequiv_spin_blocks):

2
test/python/elk/elk_spectralcontours_convert.py
View File

@ -32,7 +32,7 @@ omega_range_elk = SK.spectral_contours(broadening=0.01, mesh=mesh, plot_range=(-
Converter = ElkConverter(filename='SrVO3', repacking=True)
Converter.hdf_file = 'elk_spectralcontours_convert.out.h5'
ngrid=np.array([10,10,1],np.int_)
kgrid=np.array([[0.0,0.0,0.0],[1.0,0.0,0.0],[0.0,1.0,0.0],[0.0,0.0,1.0]],np.float_)
kgrid=np.array([[0.0,0.0,0.0],[1.0,0.0,0.0],[0.0,1.0,0.0],[0.0,0.0,1.0]],np.float64)
Converter.convert_contours_input(kgrid=kgrid,ngrid=ngrid)
SK2 = SumkDFTTools(hdf_file='elk_spectralcontours_convert.out.h5', use_dft_blocks=True)
fs_elk_user = SK2.spectral_contours(broadening=0.01, mesh=mesh, with_Sigma=False, with_dc=False, FS=True, proj_type='wann', save_to_file=False)