mirror of
https://github.com/triqs/dft_tools
synced 2024-12-22 04:13:47 +01:00
Fix to calc_dc
This commit is contained in:
parent
6f1ffdfb86
commit
d385ab8d86
@ -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:
|
||||
|
Loading…
Reference in New Issue
Block a user