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change NiO tutorial scripts to reflect changes to sumk

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This commit is contained in:
Alexander Hampel 2022-04-22 18:29:38 -04:00
parent 213016ee1c
commit 7d02483a54
2 changed files with 6 additions and 6 deletions
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8
doc/tutorials/images_scripts/NiO_local_lattice_GF.py
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@ -12,9 +12,9 @@ import warnings
warnings.filterwarnings("ignore", category=FutureWarning) warnings.filterwarnings("ignore", category=FutureWarning)
filename = 'nio' filename = 'nio'
SK = SumkDFT(hdf_file = filename+'.h5', use_dft_blocks = False)
beta = 5.0 beta = 5.0
SK = SumkDFT(hdf_file = filename+'.h5', use_dft_blocks = False, beta=beta)
# We analyze the block structure of the Hamiltonian # We analyze the block structure of the Hamiltonian
Sigma = SK.block_structure.create_gf(beta=beta) Sigma = SK.block_structure.create_gf(beta=beta)
@ -79,12 +79,12 @@ for ik in mpi.slice_array(ikarray):
add_g_ik.zero() add_g_ik.zero()
add_g_ik << SK.downfold(ik, 0, bname, G_latt_KS[bname], gf, shells='csc', ir=None) add_g_ik << SK.downfold(ik, 0, bname, G_latt_KS[bname], gf, shells='csc', ir=None)
gf << gf + add_g_ik gf << gf + add_g_ik
G_latt_orb << mpi.all_reduce( G_latt_orb << mpi.all_reduce(
mpi.world, G_latt_orb, lambda x, y: x + y) mpi.world, G_latt_orb, lambda x, y: x + y)
mpi.barrier() mpi.barrier()
if mpi.is_master_node(): if mpi.is_master_node():
ar['DMFT_results']['Iterations']['G_latt_orb_it'+str(iteration_offset-1)] = G_latt_orb ar['DMFT_results']['Iterations']['G_latt_orb_it'+str(iteration_offset-1)] = G_latt_orb
if mpi.is_master_node(): del ar if mpi.is_master_node(): del ar

4
doc/tutorials/images_scripts/nio.py
View File

@ -17,9 +17,9 @@ warnings.filterwarnings("ignore", category=FutureWarning)
filename = 'nio' filename = 'nio'
SK = SumkDFT(hdf_file = filename+'.h5', use_dft_blocks = False)
beta = 5.0 beta = 5.0
SK = SumkDFT(hdf_file = filename+'.h5', use_dft_blocks = False, beta=beta)
Sigma = SK.block_structure.create_gf(beta=beta) Sigma = SK.block_structure.create_gf(beta=beta)
SK.put_Sigma([Sigma]) SK.put_Sigma([Sigma])