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Fix to calc_dc

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Priyanka Seth 2014-12-13 14:14:01 +01:00
parent 6f1ffdfb86
commit d385ab8d86
1 changed files with 6 additions and 6 deletions
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12
python/sumk_dft.py
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@ -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 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 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 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 else: # use value provided for user to determine dc_energ and dc_imp
self.dc_energ[icrsh] = use_val * Ncrtot self.dc_energ[icrsh] = use_dc_value * Ncrtot
for sp in spn: self.dc_imp[icrsh][sp] *= use_val 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]) mpi.report("DC energy = %s"%self.dc_energ[icrsh])
@ -855,7 +855,7 @@ class SumkDFT:
mu = self.chemical_potential mu = self.chemical_potential
def F(dc): 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: if dens_req is None:
return self.total_density(mu = mu) return self.total_density(mu = mu)
else: else: