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fix missing closing parenthesis
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the-hampel committed Oct 16, 2024
1 parent 207d852 commit 91d721f
Showing 1 changed file with 9 additions and 9 deletions.
18 changes: 9 additions & 9 deletions doc/ce_input/ce.py
Original file line number Diff line number Diff line change
Expand Up @@ -37,12 +37,12 @@

filename = 'ce'

beta = 100.0
beta = 100.0

mesh = MeshImFreq(beta = beta, n_iw = 1025, S = 'Fermion'
mesh = MeshImFreq(beta = beta, n_iw = 1025, S = 'Fermion')

SK = SumkDFT(hdf_file = filename+'.h5', use_dft_blocks = False, mesh = mesh)

Sigma = SK.block_structure.create_gf(beta=beta)
SK.put_Sigma([Sigma])
G = SK.extract_G_loc(transform_to_solver_blocks=False)
Expand All @@ -69,7 +69,7 @@
S = Solver(beta=beta, gf_struct=gf_struct)

# Construct the Hamiltonian and save it in Hamiltonian_store.txt
H = Operator()
H = Operator()
U = 6.0
J = 0.7

Expand All @@ -95,7 +95,7 @@
if not 'DMFT_input' in ar: ar.create_group('DMFT_input')
if not 'Iterations' in ar['DMFT_input']: ar['DMFT_input'].create_group('Iterations')

if 'iteration_count' in ar['DMFT_results']:
if 'iteration_count' in ar['DMFT_results']:
iteration_offset = ar['DMFT_results']['iteration_count']+1
S.Sigma_iw = ar['DMFT_results']['Iterations']['Sigma_it'+str(iteration_offset-1)]
SK.dc_imp = ar['DMFT_results']['Iterations']['dc_imp'+str(iteration_offset-1)]
Expand Down Expand Up @@ -125,9 +125,9 @@

# The infamous DMFT self consistency cycle
for it in range(iteration_offset, iteration_offset + n_iterations):

mpi.report('Doing iteration: %s'%it)

# Get G0
S.G0_iw << inverse(S.Sigma_iw + inverse(S.G_iw))

Expand All @@ -143,13 +143,13 @@
SK.put_Sigma(Sigma_imp=[S.Sigma_iw])
SK.calc_mu(precision=0.01)
S.G_iw << SK.extract_G_loc()[0]

# print densities
for sig,gf in S.G_iw:
mpi.report("Orbital %s density: %.6f"%(sig,dm[sig][0,0]))
mpi.report('Total charge of Gloc : %.6f'%S.G_iw.total_density())

if mpi.is_master_node():
if mpi.is_master_node():
ar['DMFT_results']['iteration_count'] = it
ar['DMFT_results']['Iterations']['Sigma_it'+str(it)] = S.Sigma_iw
ar['DMFT_results']['Iterations']['Sigma_w_it'+str(it)] = S.Sigma_w
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