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lda_dmft_cthyb.py

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+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.operators2 import *
+from pytriqs.archive import HDFArchive
+from pytriqs.applications.impurity_solvers.cthyb import *
+from pytriqs.gf.local import *
+from pytriqs.applications.dft.sumk_lda import *
+from pytriqs.applications.dft.converters.wien2k_converter import *
+from pytriqs.applications.dft.solver_multiband import *
+
+lda_filename='Gd_fcc'
+U = 9.6
+J = 0.8
+beta = 40
+loops =  10                      # Number of DMFT sc-loops
+sigma_mix = 1.0                  # Mixing factor of Sigma after solution of the AIM
+delta_mix = 1.0                  # Mixing factor of Delta as input for the AIM
+dc_type = 0                      # DC type: 0 FLL, 1 Held, 2 AMF
+use_blocks = True                # use bloc structure from LDA input
+prec_mu = 0.0001
+
+# Solver parameters
+p = SolverCore.solve_parameters()
+p["max_time"] = -1
+p["random_name"] = ""
+p["random_seed"] = 123 * mpi.rank + 567
+p["verbosity"] = 3
+p["length_cycle"] = 50
+p["n_warmup_cycles"] = 50
+p["n_cycles"] = 5000
+
+Converter = Wien2kConverter(filename=lda_filename, repacking=True)
+Converter.convert_dmft_input()
+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
+previous_runs    = mpi.bcast(previous_runs)
+previous_present = mpi.bcast(previous_present)
+# if previous runs are present, no need for recalculating the bloc structure:
+calc_blocs = use_blocks and (not previous_present)
+
+SK=SumkLDA(hdf_file=lda_filename+'.h5',use_lda_blocks=calc_blocs)
+
+n_orb = SK.corr_shells[0][3]
+l = SK.corr_shells[0][2]
+spin_names = ["up","down"]
+orb_names = ["%s"%i for i in range(num_orbitals)]
+orb_hybridized = False
+
+# Construct U matrix for density-density calculations
+Umat, Upmat = U_matrix_kanamori(n_orb=n_orb, U_int=U, J_hund=J)
+# Construct Hamiltonian and solver
+L = LocalProblem(spin_names, orb_names, orb_hybridized, h_loc_type="density", U=Umat, Uprime=Upmat, H_dump="H.txt")
+S = Solver(beta=beta, gf_struct=L.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 = mpi.bcast(S.Sigma_iw)
+
+for iteration_number in range(1,loops+1):
+
+      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
+      chemical_potential = SK.find_mu( precision = prec_mu )  # find the chemical potential for the given density
+      S.G_iw <<= SK.extract_G_loc()[0]                           # extract the local Green function
+      mpi.report("Total charge of Gloc : %.6f"%S.G_iw.total_density())
+
+      if ((iteration_number==1)and(previous_present==False)):
+          # Init the DC term and the real part of Sigma, if no previous run was found:
+          dm = S.G_iw.density()
+          SK.set_dc(dm, U_interact = U, J_hund = J, orb = 0, use_dc_formula = dc_type)
+          S.Sigma_iw <<= SK.dc_imp[0]['up'][0,0]
+
+      # now calculate new G0_iw to input into the solver:
+      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')
+          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
+
+          ar['Delta_iw'] = S.G0_iw.delta()
+          S.G0_iw <<= inverse(S.G0_iw)
+          del ar
+
+      S.G0_iw = mpi.bcast(S.G0_iw)
+
+      # Solve the impurity problem:
+      S.solve(h_loc=L.h_loc, params=p)
+
+      # solution done, do the post-processing:
+      mpi.report("Total charge of impurity problem : %.6f"%S.G_iw.total_density())
+
+      # 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')
+              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']
+              del ar
+          S.G_iw = mpi.bcast(S.G_iw)
+          S.Sigma_iw = mpi.bcast(S.Sigma_iw)
+
+      # Write the final Sigma and G to the hdf5 archive:
+      if (mpi.is_master_node()):
+          ar = HDFArchive(lda_filename+'.h5','a')
+          ar['iterations'] = previous_runs + iteration_number
+          ar['Sigma_iw'] = S.Sigma_iw
+          ar['G_iw'] = S.G_iw
+          del ar
+
+      dm = S.G_iw.density() # compute the density matrix of the impurity problem
+      # Set the double counting
+      SK.set_dc( dm, U_interact = U, J_hund = J, orb = 0, use_dc_formula = dc_type)
+
+      # Save stuff into the hdf5 archive:
+      SK.save()
+
+if mpi.is_master_node():
+    ar = HDFArchive("ldadmft.h5",'w')
+    ar["G_iw"] = S.G_iw
+    ar["Sigma_iw"] = S.Sigma_iw