triqs_dft_tools.converters.plovasp.elstruct.ElectronicStructure

class triqs_dft_tools.converters.plovasp.elstruct.ElectronicStructure(vasp_data)[source]

Class containing electronic structure data.

Parameters:

  • natom (int) : total number of atoms

  • nktot (int) : total number of k-points

  • nband (int) : total number of bands

  • nspin (int) : spin-polarization

  • nc_flag (True/False) : non-collinearity flag

  • efermi (float) : Fermi level read from DOSCAR

  • proj_raw (array[complex]) : raw projectors from PLOCAR

  • eigvals (array[float]) : KS eigenvalues

  • ferw (array[float]) : Fermi weights from VASP

  • kmesh (dict) : parameters of the k-mesh

  • structure (dict) : parameters of the crystal structure

  • symmetry (dict) : paramters of symmetry

When the object is created a simple consistency check of the data coming from different VASP files is performed.

Methods

debug_density_matrix()

Calculate and output the density and overlap matrix out of projectors defined in el_struct.

Methods

__init__(vasp_data)

debug_density_matrix()

Calculate and output the density and overlap matrix out of projectors defined in el_struct.