diff --git a/dft_dmft_cthyb.py b/dft_dmft_cthyb.py index 372c2477..966cf882 100644 --- a/dft_dmft_cthyb.py +++ b/dft_dmft_cthyb.py @@ -56,7 +56,7 @@ gf_struct = SK.gf_struct_solver[0] # 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 -h_loc = h_loc_density(spin_names, orb_names, map_operator_structure=SK.sumk_to_solver[0], U=Umat, Uprime=Upmat, H_dump="H.txt") +h_int = h_int_density(spin_names, orb_names, map_operator_structure=SK.sumk_to_solver[0], U=Umat, Uprime=Upmat, H_dump="H.txt") S = Solver(beta=beta, gf_struct=gf_struct) if previous_present: @@ -98,7 +98,7 @@ for iteration_number in range(1,loops+1): S.G0_iw << mpi.bcast(S.G0_iw) # Solve the impurity problem: - S.solve(h_loc=h_loc, **p) + S.solve(h_int=h_int, **p) # Solved. Now do post-processing: mpi.report("Total charge of impurity problem : %.6f"%S.G_iw.total_density()) diff --git a/doc/guide/dftdmft_singleshot.rst b/doc/guide/dftdmft_singleshot.rst index 94e2ad22..51330c3f 100644 --- a/doc/guide/dftdmft_singleshot.rst +++ b/doc/guide/dftdmft_singleshot.rst @@ -44,7 +44,7 @@ iterations and the self-consistency condition:: S.G_iw << SK.extract_G_loc()[0] # extract the local Green function S.G0_iw << inverse(S.Sigma_iw + inverse(S.G_iw)) # finally get G0, the input for the Solver - S.solve(h_loc=h_loc, **p) # now solve the impurity problem + S.solve(h_int=h_int, **p) # now solve the impurity problem dm = S.G_iw.density() # Density matrix of the impurity problem SK.calc_dc(dm, U_interact=U, J_hund=J, orb=0, use_dc_formula=dc_type) # Set the double counting term @@ -155,7 +155,7 @@ The next step is to initialise the :class:`Solver` class:: # 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 - h_loc = h_loc_density(spin_names, orb_names, map_operator_structure=SK.sumk_to_solver[0], U=Umat, Uprime=Upmat, H_dump="H.txt") + h_int = h_int_density(spin_names, orb_names, map_operator_structure=SK.sumk_to_solver[0], U=Umat, Uprime=Upmat, H_dump="H.txt") S = Solver(beta=beta, gf_struct=gf_struct) If there are previous runs stored in the hdf5 archive, we can now load the self energy @@ -207,7 +207,7 @@ refinement:: S.G0_iw << mpi.bcast(S.G0_iw) # Solve the impurity problem: - S.solve(h_loc=h_loc, **p) + S.solve(h_int=h_int, **p) # Solved. Now do post-processing: mpi.report("Total charge of impurity problem : %.6f"%S.G_iw.total_density())