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Updated example script

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This commit is contained in:
Priyanka Seth 2014-11-13 17:02:43 +01:00
parent 3b74a5c80a
commit 56982abf2b
1 changed files with 16 additions and 17 deletions
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33
lda_dmft_cthyb.py
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@ -1,9 +1,5 @@
import numpy as np
import time
import os
import pytriqs.utility.mpi as mpi
from itertools import *
from pytriqs.parameters.parameters import Parameters
from pytriqs.operators import *
from pytriqs.archive import HDFArchive
from pytriqs.applications.impurity_solvers.cthyb import *
@ -40,11 +36,15 @@ mpi.barrier()
previous_runs = 0
previous_present = False
if mpi.is_master_node():
ar = HDFArchive(lda_filename+'.h5','a')
if 'iterations' in ar:
previous_present = True
previous_runs = ar['iterations']
del ar
f = HDFArchive(lda_filename+'.h5','a')
if 'dmft_output' in f:
ar = f['dmft_output']
if 'iterations' in ar:
previous_present = True
previous_runs = ar['iterations']
else:
f.create_group('dmft_output')
del f
previous_runs = mpi.bcast(previous_runs)
previous_present = mpi.bcast(previous_present)
# if previous runs are present, no need for recalculating the bloc structure:
@ -68,12 +68,11 @@ S = Solver(beta=beta, gf_struct=gf_struct)
if (previous_present):
if (mpi.is_master_node()):
ar = HDFArchive(lda_filename+'.h5','a')
S.Sigma_iw << ar['Sigma_iw']
del ar
S.Sigma_iw << HDFArchive(lda_filename+'.h5','a')['dmft_output']['Sigma_iw']
S.Sigma_iw = mpi.bcast(S.Sigma_iw)
for iteration_number in range(1,loops+1):
if mpi.is_master_node(): print "Iteration = ", i
SK.symm_deg_gf(S.Sigma_iw,orb=0) # symmetrise Sigma
SK.put_Sigma(Sigma_imp = [ S.Sigma_iw ]) # put Sigma into the SumK class
@ -91,13 +90,13 @@ for iteration_number in range(1,loops+1):
if (mpi.is_master_node()):
# We can do a mixing of Delta in order to stabilize the DMFT iterations:
S.G0_iw << S.Sigma_iw + inverse(S.G_iw)
ar = HDFArchive(lda_filename+'.h5','a')
ar = HDFArchive(lda_filename+'.h5','a')['dmft_output']
if ((iteration_number>1) or (previous_present)):
mpi.report("Mixing input Delta with factor %s"%delta_mix)
Delta = (delta_mix * S.G0_iw.delta()) + (1.0-delta_mix) * ar['Delta_iw']
S.G0_iw << S.G0_iw + S.G0_iw.delta() - Delta
Delta = (delta_mix * delta(S.G0_iw)) + (1.0-delta_mix) * ar['Delta_iw']
S.G0_iw << S.G0_iw + delta(S.G0_iw) - Delta
ar['Delta_iw'] = S.G0_iw.delta()
ar['Delta_iw'] = delta(S.G0_iw)
S.G0_iw << inverse(S.G0_iw)
del ar
@ -112,7 +111,7 @@ for iteration_number in range(1,loops+1):
# Now mix Sigma and G with factor sigma_mix, if wanted:
if ((iteration_number>1) or (previous_present)):
if (mpi.is_master_node()):
ar = HDFArchive(lda_filename+'.h5','a')
ar = HDFArchive(lda_filename+'.h5','a')['dmft_output']
mpi.report("Mixing Sigma and G with factor %s"%sigma_mix)
S.Sigma_iw << sigma_mix * S.Sigma_iw + (1.0-sigma_mix) * ar['Sigma_iw']
S.G_iw << sigma_mix * S.G_iw + (1.0-sigma_mix) * ar['G_iw']