[feat] enable averaging of density correction by default for magnetic calculations

Author: the-hampel

python/solid_dmft/csc_flow.py

@@ -229,7 +229,7 @@ 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)
+        sum_k.calc_density_correction(dm_type='vasp', kpts_to_write=irred_indices, spinave=True)
 
     return vasp_process_id, irred_indices
 

python/solid_dmft/dmft_cycle.py

@@ -800,7 +800,7 @@ def _dmft_step(sum_k, solvers, it, general_params, solver_params, gw_params,
     if general_params['csc']:
         # handling the density correction for fcsc calculations
         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'],
+        deltaN, dens, E_bandcorr = sum_k.calc_density_correction(dm_type=dft_params['dft_code'], spinave=True,
                                                                  kpts_to_write=dft_irred_kpt_indices)
     elif general_params['calc_energies']:
         # for a one shot calculation we are using our own method