if ((iteration_number == 1) and (previous_present == False)):
dc_value_init = U_int / 2.0
dm = S.G.density()
SK.calc_dc(dm,
U_interact=U_int,
J_hund=J_hund,
orb=0,
use_dc_formula=DC_type,
use_dc_value=dc_value_init)
# calculate non-interacting atomic level positions:
eal = SK.eff_atomic_levels()[0]
S.set_atomic_levels(eal=eal)
# solve it:
S.solve(U_int=U_int, J_hund=J_hund, verbosity=1)
# Now mix Sigma and G with factor Mix, if wanted:
if (iteration_number > 1 or previous_present):
if (mpi.is_master_node() and (mixing < 1.0)):
with HDFArchive(dft_filename + '.h5', 'r') as ar:
mpi.report("Mixing Sigma and G with factor %s" % mixing)
S.Sigma << mixing * S.Sigma + (
1.0 - mixing) * ar['dmft_output']['Sigma']
S.G << mixing * S.G + (1.0 - mixing) * ar['dmft_output']['G']
S.G << mpi.bcast(S.G)
S.Sigma << mpi.bcast(S.Sigma)
# after the Solver has finished, set new double counting:
dm = S.G.density()
SK.calc_dc(dm,
if ((Iteration_Number==1)and(previous_present==False)):
SK.set_dc( dens_mat=dm, U_interact = U_int, J_hund = J_hund, orb = 0, use_dc_formula = DC_type, use_val=use_val)
# set atomic levels:
eal = SK.eff_atomic_levels()[0]
S.set_atomic_levels( eal = eal )
# update hdf5
if (mpi.is_master_node()):
ar = HDFArchive(HDFfilename,'a')
ar['Chemical_Potential%s'%itn] = Chemical_potential
del ar
# solve it:
S.solve(U_int = U_int, J_hund = J_hund, verbosity = 1)
if (mpi.is_master_node()):
ar = HDFArchive(HDFfilename)
ar['iterations'] = itn
# Now mix Sigma and G:
if ((itn>1)or(previous_present)):
if (mpi.is_master_node()and (Mix<1.0)):
mpi.report("Mixing Sigma and G with factor %s"%Mix)
if ('SigmaF' in ar):
S.Sigma <<= Mix * S.Sigma + (1.0-Mix) * ar['SigmaF']
if ('GF' in ar):
S.G <<= Mix * S.G + (1.0-Mix) * ar['GF']
S.G = mpi.bcast(S.G)
SK.put_Sigma([S.Sigma]) # put Sigma into the SumK class:
chemical_potential = SK.calc_mu(precision=0.000001)
# Density
S.G << SK.extract_G_loc()[0]
mpi.report("Total charge of Gloc : %.6f" % S.G.total_density())
# set atomic levels:
eal = SK.eff_atomic_levels()[0]
S.set_atomic_levels(eal=eal)
# solve it:
S.solve(U_int=U_int,
J_hund=J_hund,
verbosity=1,
N_lev=GSM_mult,
remove_split=True,
Iteration_Number=itn)
if (mpi.is_master_node()):
ar = HDFArchive(HDFfilename)
# Now mix Sigma and G:
if ((itn > 1) or (previous_present)):
if (mpi.is_master_node()):
mpi.report("Mixing Sigma and G with factor %s" % Mix)
if ('SigmaF' in ar):
S.Sigma <<= Mix * S.Sigma + (1.0 - Mix) * ar['SigmaF']
if ('GF' in ar):
S.G <<= Mix * S.G + (1.0 - Mix) * ar['GF']
