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37 | 37 |
|
38 | 38 | filename = 'ce'
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39 | 39 |
|
40 |
| -beta = 100.0 |
| 40 | +beta = 100.0 |
41 | 41 |
|
42 |
| -mesh = MeshImFreq(beta = beta, n_iw = 1025, S = 'Fermion' |
| 42 | +mesh = MeshImFreq(beta = beta, n_iw = 1025, S = 'Fermion') |
43 | 43 |
|
44 | 44 | SK = SumkDFT(hdf_file = filename+'.h5', use_dft_blocks = False, mesh = mesh)
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45 |
| - |
| 45 | + |
46 | 46 | Sigma = SK.block_structure.create_gf(beta=beta)
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47 | 47 | SK.put_Sigma([Sigma])
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48 | 48 | G = SK.extract_G_loc(transform_to_solver_blocks=False)
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|
69 | 69 | S = Solver(beta=beta, gf_struct=gf_struct)
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70 | 70 |
|
71 | 71 | # Construct the Hamiltonian and save it in Hamiltonian_store.txt
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72 |
| -H = Operator() |
| 72 | +H = Operator() |
73 | 73 | U = 6.0
|
74 | 74 | J = 0.7
|
75 | 75 |
|
|
95 | 95 | if not 'DMFT_input' in ar: ar.create_group('DMFT_input')
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96 | 96 | if not 'Iterations' in ar['DMFT_input']: ar['DMFT_input'].create_group('Iterations')
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97 | 97 |
|
98 |
| - if 'iteration_count' in ar['DMFT_results']: |
| 98 | + if 'iteration_count' in ar['DMFT_results']: |
99 | 99 | iteration_offset = ar['DMFT_results']['iteration_count']+1
|
100 | 100 | S.Sigma_iw = ar['DMFT_results']['Iterations']['Sigma_it'+str(iteration_offset-1)]
|
101 | 101 | SK.dc_imp = ar['DMFT_results']['Iterations']['dc_imp'+str(iteration_offset-1)]
|
|
125 | 125 |
|
126 | 126 | # The infamous DMFT self consistency cycle
|
127 | 127 | for it in range(iteration_offset, iteration_offset + n_iterations):
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128 |
| - |
| 128 | + |
129 | 129 | mpi.report('Doing iteration: %s'%it)
|
130 |
| - |
| 130 | + |
131 | 131 | # Get G0
|
132 | 132 | S.G0_iw << inverse(S.Sigma_iw + inverse(S.G_iw))
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133 | 133 |
|
|
143 | 143 | SK.put_Sigma(Sigma_imp=[S.Sigma_iw])
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144 | 144 | SK.calc_mu(precision=0.01)
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145 | 145 | S.G_iw << SK.extract_G_loc()[0]
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146 |
| - |
| 146 | + |
147 | 147 | # print densities
|
148 | 148 | for sig,gf in S.G_iw:
|
149 | 149 | mpi.report("Orbital %s density: %.6f"%(sig,dm[sig][0,0]))
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150 | 150 | mpi.report('Total charge of Gloc : %.6f'%S.G_iw.total_density())
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151 | 151 |
|
152 |
| - if mpi.is_master_node(): |
| 152 | + if mpi.is_master_node(): |
153 | 153 | ar['DMFT_results']['iteration_count'] = it
|
154 | 154 | ar['DMFT_results']['Iterations']['Sigma_it'+str(it)] = S.Sigma_iw
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155 | 155 | ar['DMFT_results']['Iterations']['Sigma_w_it'+str(it)] = S.Sigma_w
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|
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