SK = SumkLDA(hdf_file=LDAFilename + '.h5', use_lda_blocks=False)
Norb = SK.corr_shells[0][3]
l = SK.corr_shells[0][2]
# Init the Solver:
S = Solver(beta=Beta, l=l)
if (previous_present):
# load previous data:
mpi.report("Using stored data for initialisation")
if (mpi.is_master_node()):
ar = HDFArchive(HDFfilename, 'a')
S.Sigma <<= ar['SigmaF']
del ar
S.Sigma = mpi.bcast(S.Sigma)
SK.load()
# DMFT loop:
for Iteration_Number in range(1, Loops + 1):
itn = Iteration_Number + previous_runs
# put Sigma into the SumK class:
SK.put_Sigma(Sigma_imp=[S.Sigma])
# Compute the SumK, possibly fixing mu by dichotomy
if SK.density_required and (Iteration_Number > 0):
Chemical_potential = SK.find_mu(precision=0.01)
else:
mpi.report(
SK=SumkLDA(hdf_file=lda_filename+'.h5',use_lda_blocks=False)
Norb = SK.corr_shells[0][3]
l = SK.corr_shells[0][2]
# Init the Solver:
S = Solver(beta = beta, l = l)
if (previous_present):
# load previous data:
mpi.report("Using stored data for initialisation")
if (mpi.is_master_node()):
ar = HDFArchive(HDFfilename,'a')
S.Sigma <<= ar['SigmaF']
del ar
S.Sigma = mpi.bcast(S.Sigma)
SK.load()
# DMFT loop:
for Iteration_Number in range(1,Loops+1):
itn = Iteration_Number + previous_runs
# put Sigma into the SumK class:
SK.put_Sigma(Sigma_imp = [ S.Sigma ])
# Compute the SumK, possibly fixing mu by dichotomy
if SK.density_required and (Iteration_Number > 0):
Chemical_potential = SK.find_mu( precision = 0.01 )
else:
mpi.report("No adjustment of chemical potential\nTotal density = %.3f"%SK.total_density(mu=Chemical_potential))
# Init the Solver:
S = Solver(beta=beta, l=l, use_spin_orbit=True)
spinmat, orbmat = CF_tools.spin_orb_matrix(l)
if (previous_present):
# load previous data:
mpi.report("Using stored data for initialisation")
if (mpi.is_master_node()):
ar = HDFArchive(HDFfilename, 'a')
if run_dmft: S.Sigma <<= ar['SigmaF']
del ar
SK.chemical_potential, SK.dc_imp, SK.dc_energ = SK.load(
['chemical_potential', 'dc_imp', 'dc_energ'])
if run_dmft: S.Sigma = mpi.bcast(S.Sigma)
SK.chemical_potential = mpi.bcast(SK.chemical_potential)
SK.dc_imp = mpi.bcast(SK.dc_imp)
SK.dc_energ = mpi.bcast(SK.dc_energ)
# set DC (with nominal atomic occupancy
if run_dmft:
dc_value = U_int * (Natomic - 0.5) - J_hund * (Natomic * 0.5 - 0.5)
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)
if (mpi.is_master_node()): print 'DC : ', SK.dc_imp[0]
