triqs_dft_tools.sumk_dft.SumkDFT.__init__
- SumkDFT.__init__(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]
Initialises the class from data previously stored into an hdf5 archive.
- Parameters:
- hdf_filestring
Name of hdf5 containing the data.
- h_fieldscalar, optional
The value of magnetic field to add to the DFT Hamiltonian. The contribution -h_field*sigma is added to diagonal elements of the Hamiltonian. It cannot be used with the spin-orbit coupling on; namely h_field is set to 0 if self.SO=True.
- mesh: MeshImFreq or MeshReFreq, optional. Frequency mesh of Sigma.
- betareal, optional
Inverse temperature. Used to construct imaginary frequency if mesh is not given.
- n_iwinteger, optional
Number of Matsubara frequencies. Used to construct imaginary frequency if mesh is not given.
- use_dft_blocksboolean, optional
- If True, the local Green’s function matrix for each spin is divided into smaller blocks
with the block structure determined from the DFT density matrix of the corresponding correlated shell.
Alternatively and additionally, the block structure can be analysed using
analyse_block_structureand manipulated using the SumkDFT.block_structre attribute (seeBlockStructure).- dft_datastring, optional
Name of hdf5 subgroup in which DFT data for projector and lattice Green’s function construction are stored.
- symmcorr_datastring, optional
Name of hdf5 subgroup in which DFT data on symmetries of correlated shells (symmetry operations, permutaion matrices etc.) are stored.
- parproj_datastring, optional
Name of hdf5 subgroup in which DFT data on non-normalized projectors for non-correlated states (used in the partial density of states calculations) are stored.
- symmpar_datastring, optional
Name of hdf5 subgroup in which DFT data on symmetries of the non-normalized projectors are stored.
- bands_datastring, optional
Name of hdf5 subgroup in which DFT data necessary for band-structure/k-resolved spectral function calculations (projectors, DFT Hamiltonian for a chosen path in the Brillouin zone etc.) are stored.
- transp_datastring, optional
Name of hdf5 subgroup in which DFT data necessary for transport calculations are stored.
- misc_datastring, optional
Name of hdf5 subgroup in which miscellaneous DFT data are stored.