triqs_dft_tools.converters.plovasp.proj_group.ProjectorGroup

class triqs_dft_tools.converters.plovasp.proj_group.ProjectorGroup(gr_pars, shells, eigvals)

Container of projectors defined within a certain energy window.

The constructor selects a subset of projectors according to the parameters from the config-file (passed in pars).

Parameters:

• gr_pars (dict) : group parameters from the config-file

• shells ([ProjectorShell]) : array of ProjectorShell objects

• eigvals (numpy.array) : array of KS eigenvalues

Methods

calc_complement(eigvals)	Calculate the complement for a group of projectors.
calc_hk(eigvals)	Calculate H(k) for a group by applying the projectors P to the eigenvalues eps.
get_block_matrix_map()	Generates a map from a set of projectors belonging to different shells and ions onto a set of block projector matrices, each of which is orthonormalized.
nelect_window(el_struct)	Determines the total number of electrons within the window.
orthogonalize()	Orthogonalize a group of projectors.
orthogonalize_projector_matrix(p_matrix)	Orthogonalizes a projector defined by a rectangular matrix p_matrix.
select_bands(eigvals)	Select a subset of bands lying within a given energy window.

Methods

__init__(gr_pars, shells, eigvals)	Constructor
calc_complement(eigvals)	Calculate the complement for a group of projectors.
calc_hk(eigvals)	Calculate H(k) for a group by applying the projectors P to the eigenvalues eps.
get_block_matrix_map()	Generates a map from a set of projectors belonging to different shells and ions onto a set of block projector matrices, each of which is orthonormalized.
nelect_window(el_struct)	Determines the total number of electrons within the window.
orthogonalize()	Orthogonalize a group of projectors.
orthogonalize_projector_matrix(p_matrix)	Orthogonalizes a projector defined by a rectangular matrix p_matrix.
select_bands(eigvals)	Select a subset of bands lying within a given energy window.