diff --git a/doc/guide/dftdmft_selfcons.rst b/doc/guide/dftdmft_selfcons.rst index 906372ee..2244aff3 100644 --- a/doc/guide/dftdmft_selfcons.rst +++ b/doc/guide/dftdmft_selfcons.rst @@ -37,7 +37,7 @@ that for one-shot calculations. Only at the very end we have to calculate the mo and store it in a format such that Wien2k can read it. Therefore, after the DMFT loop that we saw in the previous section, we symmetrise the self energy, and recalculate the impurity Green function:: - SK.symm_deg_gf(S.Sigma,orb=0) + SK.symm_deg_gf(S.Sigma,ish=0) S.G_iw << inverse(S.G0_iw) - S.Sigma_iw S.G_iw.invert() diff --git a/doc/tutorials/images_scripts/dft_dmft_cthyb.py b/doc/tutorials/images_scripts/dft_dmft_cthyb.py index 9d8ae67b..fc8373ec 100644 --- a/doc/tutorials/images_scripts/dft_dmft_cthyb.py +++ b/doc/tutorials/images_scripts/dft_dmft_cthyb.py @@ -19,10 +19,6 @@ h_field = 0.0 U = 4.0 J = 0.65 dc_type = 1 # DC type: 0 FLL, 1 Held, 2 AMF -# Construct U matrix for density-density calculations -Umat, Upmat = U_matrix_kanamori(n_orb=n_orb, U_int=U, J_hund=J) -# Construct density-density Hamiltonian -h_int = h_int_density(spin_names, orb_names, map_operator_structure=SK.sumk_to_solver[0], U=Umat, Uprime=Upmat) ## SLATER HAMILTONIAN ## Define interaction paramters, DC and Hamiltonian @@ -74,6 +70,10 @@ n_orb = SK.corr_shells[0]['dim'] l = SK.corr_shells[0]['l'] spin_names = ["up","down"] orb_names = [i for i in range(n_orb)] +# Construct U matrix for density-density calculations +Umat, Upmat = U_matrix_kanamori(n_orb=n_orb, U_int=U, J_hund=J) +# Construct density-density Hamiltonian +h_int = h_int_density(spin_names, orb_names, map_operator_structure=SK.sumk_to_solver[0], U=Umat, Uprime=Upmat) # Use GF structure determined by DFT blocks gf_struct = [(block, indices) for block, indices in SK.gf_struct_solver[0].items()] @@ -99,7 +99,7 @@ if previous_present: for iteration_number in range(1,loops+1): if mpi.is_master_node(): print("Iteration = ", iteration_number) - SK.symm_deg_gf(S.Sigma_iw,orb=0) # symmetrise Sigma + SK.symm_deg_gf(S.Sigma_iw,ish=0) # symmetrise Sigma SK.set_Sigma([ S.Sigma_iw ]) # set Sigma into the SumK class chemical_potential = SK.calc_mu( precision = prec_mu ) # find the chemical potential for given density S.G_iw << SK.extract_G_loc()[0] # calc the local Green function diff --git a/doc/tutorials/images_scripts/nio.py b/doc/tutorials/images_scripts/nio.py index c202825d..996ed15e 100644 --- a/doc/tutorials/images_scripts/nio.py +++ b/doc/tutorials/images_scripts/nio.py @@ -113,11 +113,11 @@ SK.dc_energ = mpi.bcast(SK.dc_energ) SK.chemical_potential = mpi.bcast(SK.chemical_potential) # Calc the first G0 -SK.symm_deg_gf(S.Sigma_iw,orb=0) +SK.symm_deg_gf(S.Sigma_iw, ish=0) SK.put_Sigma(Sigma_imp = [S.Sigma_iw]) SK.calc_mu(precision=0.01) S.G_iw << SK.extract_G_loc()[0] -SK.symm_deg_gf(S.G_iw, orb=0) +SK.symm_deg_gf(S.G_iw, ish=0) #Init the DC term and the self-energy if no previous iteration was found if iteration_offset == 0: @@ -145,7 +145,7 @@ for it in range(iteration_offset, iteration_offset + n_iterations): dm = S.G_iw.density() SK.calc_dc(dm, U_interact=U, J_hund=J, orb=0, use_dc_formula=DC_type,use_dc_value=DC_value) # Get new G - SK.symm_deg_gf(S.Sigma_iw,orb=0) + SK.symm_deg_gf(S.Sigma_iw, ish=0) SK.put_Sigma(Sigma_imp=[S.Sigma_iw]) SK.calc_mu(precision=0.01) S.G_iw << SK.extract_G_loc()[0] diff --git a/doc/tutorials/images_scripts/nio_csc.py b/doc/tutorials/images_scripts/nio_csc.py index 849b8b30..6f54c012 100644 --- a/doc/tutorials/images_scripts/nio_csc.py +++ b/doc/tutorials/images_scripts/nio_csc.py @@ -120,11 +120,11 @@ def dmft_cycle(): SK.chemical_potential = mpi.bcast(SK.chemical_potential) # Calc the first G0 - SK.symm_deg_gf(S.Sigma_iw,orb=0) + SK.symm_deg_gf(S.Sigma_iw, ish=0) SK.put_Sigma(Sigma_imp = [S.Sigma_iw]) SK.calc_mu(precision=0.01) S.G_iw << SK.extract_G_loc()[0] - SK.symm_deg_gf(S.G_iw, orb=0) + SK.symm_deg_gf(S.G_iw, ish=0) #Init the DC term and the self-energy if no previous iteration was found if iteration_offset == 0: @@ -153,7 +153,7 @@ def dmft_cycle(): dm = S.G_iw.density() SK.calc_dc(dm, U_interact=U, J_hund=J, orb=0, use_dc_formula=DC_type,use_dc_value=DC_value) # Get new G - SK.symm_deg_gf(S.Sigma_iw,orb=0) + SK.symm_deg_gf(S.Sigma_iw, ish=0) SK.put_Sigma(Sigma_imp=[S.Sigma_iw]) SK.calc_mu(precision=0.01) S.G_iw << SK.extract_G_loc()[0] diff --git a/doc/tutorials/srvo3.rst b/doc/tutorials/srvo3.rst index 49ebb0c4..a5ba4659 100644 --- a/doc/tutorials/srvo3.rst +++ b/doc/tutorials/srvo3.rst @@ -187,7 +187,7 @@ some additional refinements:: for iteration_number in range(1,loops+1): if mpi.is_master_node(): print "Iteration = ", iteration_number - SK.symm_deg_gf(S.Sigma_iw,orb=0) # symmetrizing Sigma + SK.symm_deg_gf(S.Sigma_iw,ish=0) # symmetrizing Sigma SK.set_Sigma([ S.Sigma_iw ]) # put Sigma into the SumK class chemical_potential = SK.calc_mu( precision = prec_mu ) # find the chemical potential for given density S.G_iw << SK.extract_G_loc()[0] # calc the local Green function