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')[source]
Extends the SumkDFT class with some tools for analysing the data.
Methods
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Initialisation of the class. |
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Subtracts the double counting term from the impurity self energy. |
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Determines the block structure of local Green's functions by analysing the structure of the corresponding density matrices and the local Hamiltonian. |
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Determines the block structure of local Green's functions by analysing the structure of the corresponding non-interacting Green's function. |
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Determines the degenerate shells of local Green's functions by analysing the structure of the corresponding non-interacting Green's function. |
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Calculate and set the double counting corrections. |
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Calculates the charge density correction and stores it into a file. |
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Searches for the chemical potential that gives the DFT total charge. |
Calculates the diagonalisation matrix, and (optionally) stores it in the BlockStructure. |
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Calculated the density matrix from projectors (DM = P Pdagger) to check that it is correct and specifically that it matches DFT. |
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Calculate density matrices in one of two ways. |
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Calculates the density of states and the projected density of states. |
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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. |
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Extracts the local downfolded Green function by the Brillouin-zone integration of the lattice Green's function. |
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Internal routine used by spaghettis and spectral_contours to Calculate the k-resolved spectral function A(k,w). |
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Initializes the double counting terms. |
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Calculates the lattice Green function for a given k-point from the DFT Hamiltonian and the self energy. |
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Loads user data from the HDF file. |
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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. |
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Determine the number of inequivalent atoms. |
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Calculates the band resolved density matrices (occupations) from the Matsubara frequency self-energy. |
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Calculates the orbitally-resolved density matrix for all the orbitals considered in the input, consistent with the definition of Wien2k. |
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). |
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Internal routine which calculates the project Green's function subject to the proj_type input. |
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Insert the impurity self-energies into the sumk_dft class. |
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Reads data from the HDF file. |
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Rotates a block of the local Green's function from the local frame to the global frame and vice versa. |
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Saves data from a list into the HDF file. |
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Sets double counting corrections to given values. |
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Sets a new chemical potential. |
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Determine the number of inequivalent sorts. |
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Calculates the k-resolved spectral function A(k,w) (band structure) |
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Calculates the correlated spectral function at the Fermi level (relating to the Fermi surface) or at specific frequencies. |
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Averages a GF over degenerate shells. |
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Calculates the total charge within the energy window for a given chemical potential. |
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transform G_loc from sumk to solver space |
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transform Sigma from solver to sumk space |
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Upfolds a block of the Green's function for a given shell and k-point using the corresponding projector matrices. |
Attributes