[feat] write / read Vasp CSC from h5

TRIQS · Oct 25, 2024 · 3780b7f · 3780b7f
1 parent 70a3117
commit 3780b7f
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Showing 3 changed files with 3 additions and 2 deletions.
diff --git a/python/solid_dmft/csc_flow.py b/python/solid_dmft/csc_flow.py
@@ -222,7 +222,7 @@ def _full_vasp_run(general_params, dft_params, initial_run, n_iter_dft=1, sum_k=
         sum_k.calc_mu(precision=general_params['prec_mu'])
 
         # Writes out GAMMA file
-        sum_k.calc_density_correction(dm_type='vasp',  kpts_to_write=irred_indices)
+        deltaN, _, _ = sum_k.calc_density_correction(dm_type='vasp',  kpts_to_write=irred_indices)
 
     return vasp_process_id, irred_indices
 

diff --git a/python/solid_dmft/dmft_cycle.py b/python/solid_dmft/dmft_cycle.py
@@ -814,6 +814,7 @@ def _dmft_step(sum_k, solvers, it, general_params, solver_params, gw_params,
         assert dft_irred_kpt_indices is None or dft_params['dft_code'] == 'vasp'
         deltaN, dens, E_bandcorr = sum_k.calc_density_correction(dm_type=dft_params['dft_code'],
                                                                  kpts_to_write=dft_irred_kpt_indices)
+
     elif general_params['calc_energies']:
         # for a one shot calculation we are using our own method
         E_bandcorr = calc_bandcorr_man(general_params, sum_k, E_kin_dft)

diff --git a/python/solid_dmft/postprocessing/maxent_sigma.py b/python/solid_dmft/postprocessing/maxent_sigma.py
@@ -191,7 +191,7 @@ def _run_maxent(continuators, error, omega_min, omega_max, n_points_maxent,
         solver.set_error(error)
         solver.omega = omega_mesh
         solver.alpha_mesh = LogAlphaMesh(alpha_min=1e-6, alpha_max=1e2, n_points=n_points_alpha)
-        # Turns off MaxEnt output, it's far too messy in the parallel mode
+       # Turns off MaxEnt output, it's far too messy in the parallel mode
         # For some reason, MaxEnt still prints "appending"
         solver.maxent_diagonal.logtaker.verbose = VerbosityFlags.Quiet
         solver.maxent_offdiagonal.logtaker.verbose = VerbosityFlags.Quiet