diff --git a/python/sumk_dft.py b/python/sumk_dft.py index a94dc9da..c3f2dc7c 100644 --- a/python/sumk_dft.py +++ b/python/sumk_dft.py @@ -631,9 +631,9 @@ class SumkDFT: elif self.SP == 1 and self.SO == 1: # correction for SO: we have only one block in this case, but in DC we need N/2 Ncr[sp] = Ncrtot / 2.0 - if use_val is None: + if use_dc_value is None: - if U_interact is None and J_hund is None: raise ValueError, "set_dc: either provide U_interact and J_hund or set use_val to dc value." + if U_interact is None and J_hund is None: raise ValueError, "set_dc: either provide U_interact and J_hund or set use_dc_value to dc value." if use_dc_formula == 0: # FLL @@ -665,10 +665,10 @@ class SumkDFT: else: # use value provided for user to determine dc_energ and dc_imp - self.dc_energ[icrsh] = use_val * Ncrtot - for sp in spn: self.dc_imp[icrsh][sp] *= use_val + self.dc_energ[icrsh] = use_dc_value * Ncrtot + for sp in spn: self.dc_imp[icrsh][sp] *= use_dc_value - mpi.report("DC for shell %(icrsh)i = %(use_val)f"%locals()) + mpi.report("DC for shell %(icrsh)i = %(use_dc_value)f"%locals()) mpi.report("DC energy = %s"%self.dc_energ[icrsh]) @@ -855,7 +855,7 @@ class SumkDFT: mu = self.chemical_potential def F(dc): - self.calc_dc(dens_mat = dens_mat, U_interact = 0, J_hund = 0, orb = orb, use_val = dc) + self.calc_dc(dens_mat = dens_mat, U_interact = 0, J_hund = 0, orb = orb, use_dc_value = dc) if dens_req is None: return self.total_density(mu = mu) else: