triqs_dft_tools.converters.plovasp.proj_shell.ProjectorShell
- class triqs_dft_tools.converters.plovasp.proj_shell.ProjectorShell(sh_pars, proj_raw, proj_params, kmesh, structure, nc_flag)[source]
Container of projectors related to a specific shell.
The constructor pre-selects a subset of projectors according to the shell parameters passed from the config-file.
Parameters:
sh_pars (dict) : shell parameters from the config-file
proj_raw (numpy.array) : array of raw projectors from LOCPROJ
proj_params (list[dict]) : parameters of raw projectors from LOCPROJ
nc_flag (bool) : True if projectors are for non-collinear magnetic state
Methods
density_matrix(el_struct[, site_diag, spin_diag])Returns occupation matrix/matrices for the shell.
density_of_states(el_struct, emesh)Returns projected DOS for the shell.
extract_projectors(proj_raw, proj_params, ...)Extracts projectors for the given shell.
extract_tmatrices(sh_pars)Extracts and interprets transformation matrices provided by the config-parser.
local_hamiltonian(el_struct[, site_diag, ...])Returns occupation matrix/matrices for the shell.
select_projectors(ib_win, ib_min, ib_max)Selects a subset of projectors corresponding to a given energy window.
Methods
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Returns occupation matrix/matrices for the shell. |
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Returns projected DOS for the shell. |
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Extracts projectors for the given shell. |
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Extracts and interprets transformation matrices provided by the config-parser. |
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Returns occupation matrix/matrices for the shell. |
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Selects a subset of projectors corresponding to a given energy window. |