triqs_dft_tools.sumk_dft_tools.SumkDFTTools

class triqs_dft_tools.sumk_dft_tools.SumkDFTTools(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', cont_data='dft_contours_input')

Extends the SumkDFT class with some tools for analysing the data.

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.
calculate_diagonalization_matrix([...])	Calculates the diagonalisation matrix, and (optionally) stores it in the BlockStructure.
check_projectors()	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.
density_matrix_using_point_integration()	Calculate density matrices using point integration: Only works for diagonal hopping matrix (true in wien2k).
density_of_states([mu, broadening, mesh, ...])	Calculates the density of states and the projected density of states.
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.
eff_atomic_levels()	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.
gen_Akw(mu, broadening, mesh, plot_shift, ...)	Internal routine used by spaghettis and spectral_contours to Calculate the k-resolved spectral function A(k,w).
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.
load_parproj([data_type])	Internal routine which loads the n_parproj, proj_mat_all, rot_mat_all and rot_mat_all_time_inv from parproj data from .h5 file.
number_of_atoms(shells)	Determine the number of inequivalent atoms.
occupations([mu, with_Sigma, with_dc, save_occ])	Calculates the band resolved density matrices (occupations) from the Matsubara frequency self-energy.
partial_charges([mu, with_Sigma, with_dc])	Calculates the orbitally-resolved density matrix for all the orbitals considered in the input, consistent with the definition of Wien2k.
print_hamiltonian()	Prints the Kohn-Sham Hamiltonian to the text files hamup.dat and hamdn.dat (no spin orbit-coupling), or to ham.dat (with spin-orbit coupling).
proj_type_G_loc(G_latt, G_inp, ik, ish[, ...])	Internal routine which calculates the project Green's function subject to the proj_type input.
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.
spaghettis([mu, broadening, mesh, ...])	Calculates the k-resolved spectral function A(k,w) (band structure)
spectral_contours([mu, broadening, mesh, ...])	Calculates the correlated spectral function at the Fermi level (relating to the Fermi surface) or at specific frequencies.
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

Methods

__init__(hdf_file[, h_field, mesh, beta, ...])	Initialisation of the class.
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.
calculate_diagonalization_matrix([...])	Calculates the diagonalisation matrix, and (optionally) stores it in the BlockStructure.
calculate_min_max_band_energies()
check_projectors()	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.
density_matrix_using_point_integration()	Calculate density matrices using point integration: Only works for diagonal hopping matrix (true in wien2k).
density_of_states([mu, broadening, mesh, ...])	Calculates the density of states and the projected density of states.
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.
eff_atomic_levels()	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.
gen_Akw(mu, broadening, mesh, plot_shift, ...)	Internal routine used by spaghettis and spectral_contours to Calculate the k-resolved spectral function A(k,w).
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.
load_parproj([data_type])	Internal routine which loads the n_parproj, proj_mat_all, rot_mat_all and rot_mat_all_time_inv from parproj data from .h5 file.
number_of_atoms(shells)	Determine the number of inequivalent atoms.
occupations([mu, with_Sigma, with_dc, save_occ])	Calculates the band resolved density matrices (occupations) from the Matsubara frequency self-energy.
partial_charges([mu, with_Sigma, with_dc])	Calculates the orbitally-resolved density matrix for all the orbitals considered in the input, consistent with the definition of Wien2k.
print_hamiltonian()	Prints the Kohn-Sham Hamiltonian to the text files hamup.dat and hamdn.dat (no spin orbit-coupling), or to ham.dat (with spin-orbit coupling).
proj_type_G_loc(G_latt, G_inp, ik, ish[, ...])	Internal routine which calculates the project Green's function subject to the proj_type input.
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_Sigma(Sigma_imp[, transform_to_sumk_blocks])
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.
spaghettis([mu, broadening, mesh, ...])	Calculates the k-resolved spectral function A(k,w) (band structure)
spectral_contours([mu, broadening, mesh, ...])	Calculates the correlated spectral function at the Fermi level (relating to the Fermi surface) or at specific frequencies.
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.

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