triqs_dft_tools.sumk_dft.SumkDFT
- class triqs_dft_tools.sumk_dft.SumkDFT(hdf_file, h_field=0.0, mesh=None, beta=40, n_iw=1025, use_dft_blocks=False, dft_data='dft_input', symmcorr_data='dft_symmcorr_input', parproj_data='dft_parproj_input', symmpar_data='dft_symmpar_input', bands_data='dft_bands_input', transp_data='dft_transp_input', misc_data='dft_misc_input', bc_data='dft_bandchar_input', cont_data='dft_contours_input')[source]
This class provides a general SumK method for combining ab-initio code and triqs.
Attributes
corr_to_inequiv
deg_shells
gf_struct_solver
gf_struct_solver_dict
gf_struct_solver_list
gf_struct_sumk
gf_struct_sumk_dict
gf_struct_sumk_list
inequiv_to_corr
solver_to_sumk
solver_to_sumk_block
sumk_to_solver
Methods
add_dc()Subtracts the double counting term from the impurity self energy.
analyse_block_structure([threshold, ...])Determines the block structure of local Green's functions by analysing the structure of the corresponding density matrices and the local Hamiltonian.
analyse_block_structure_from_gf(G[, ...])Determines the block structure of local Green's functions by analysing the structure of the corresponding non-interacting Green's function.
analyse_deg_shells(G[, threshold, ...])Determines the degenerate shells of local Green's functions by analysing the structure of the corresponding non-interacting Green's function.
calc_dc(dens_mat[, orb, U_interact, J_hund, ...])Calculate and set the double counting corrections.
calc_density_correction([filename, dm_type, ...])Calculates the charge density correction and stores it into a file.
calc_mu([precision, broadening, delta, ...])Searches for the chemical potential that gives the DFT total charge.
Calculates the diagonalisation matrix, and (optionally) stores it in the BlockStructure.
Calculated the density matrix from projectors (DM = P Pdagger) to check that it is correct and specifically that it matches DFT.
density_matrix([method, mu, with_Sigma, ...])Calculate density matrices in one of two ways.
Calculate density matrices using point integration: Only works for diagonal hopping matrix (true in wien2k).
downfold(ik, ish, bname, gf_to_downfold, gf_inp)Downfolds a block of the Green's function for a given shell and k-point using the corresponding projector matrices.
Calculates the effective local Hamiltonian required as an input for the Hubbard I Solver.
extract_G_loc([mu, with_Sigma, with_dc, ...])Extracts the local downfolded Green function by the Brillouin-zone integration of the lattice Green's function.
init_dc()Initializes the double counting terms.
lattice_gf(ik[, mu, broadening, mesh, ...])Calculates the lattice Green function for a given k-point from the DFT Hamiltonian and the self energy.
load(things_to_load[, subgrp])Loads user data from the HDF file.
number_of_atoms(shells)Determine the number of inequivalent atoms.
put_Sigma(Sigma_imp[, transform_to_sumk_blocks])Insert the impurity self-energies into the sumk_dft class.
read_input_from_hdf(subgrp, things_to_read)Reads data from the HDF file.
rotloc(ish, gf_to_rotate, direction[, shells])Rotates a block of the local Green's function from the local frame to the global frame and vice versa.
save(things_to_save[, subgrp])Saves data from a list into the HDF file.
set_dc(dc_imp, dc_energ)Sets double counting corrections to given values.
set_mu(mu)Sets a new chemical potential.
sorts_of_atoms(shells)Determine the number of inequivalent sorts.
symm_deg_gf(gf_to_symm[, ish])Averages a GF or a dict of np.ndarrays over degenerate shells.
total_density([mu, with_Sigma, with_dc, ...])Calculates the total charge within the energy window for a given chemical potential.
transform_to_solver_blocks(G_loc[, G_out, ...])transform G_loc from sumk to solver space
transform_to_sumk_blocks(Sigma_imp[, Sigma_out])transform Sigma from solver to sumk space
upfold(ik, ish, bname, gf_to_upfold, gf_inp)Upfolds a block of the Green's function for a given shell and k-point using the corresponding projector matrices.
calculate_min_max_band_energies
set_Sigma