#include <TB_Model.h>

Inheritance diagram for TB_Model:

Collaboration diagram for TB_Model:

Public Member Functions
virtual void	setup (Parameter_Map &param_map)=0

virtual void	setup ()

virtual size_t	get_nr_at () const
	How many atoms.

virtual size_t	get_nr_orbs_per_at (size_t atom=0) const

Public Member Functions inherited from Sparse_Matrix_Generator
virtual void	get_Matrix_row_block (std::vector< col_val > &col_val_vec, const int atom_index)=0
	Number of blocks. More...

void	dump_sparse_Matrix (const std::string &file_IA, const std::string &file_JA, const std::string &file_values)
	Support for dumping the sparse Matrix.

Public Member Functions inherited from Organize_Blocks
virtual size_t	get_block_size (size_t block) const =0

virtual size_t	get_base_index (size_t block) const =0

virtual size_t	get_nr_blocks () const =0

virtual size_t	get_DIM () const

size_t	get_range_size (size_t block_start, size_t nr_blocks) const

Detailed Description

Purpose of TB_Hamiltonian:

define Hamiltonian abstractly and store everything nessecary to generate matrix elements
avoid dependence on concrete method of diagonalization (exact or SLEPc)
if we want to use the same tool for many different systems (e.g. generalize to graphene or MoS2), we need to allow for different models with different numbers of neighbors, different numbers of local orbitals per atoms, etc.
TODO: generalize to include arbitrary potentials (as functions of positions) and magnetic field (g-factor, phase in hopping element)

-> class has to be rather abstract.

What we need:

function to generate row of a Hamiltonian. Or better: Block of rows corresponding to a single atom. From this we can either generate the Hamiltonian line by line or the sparse matrix form.
storage of atoms and neighbors list, determined by lattice
storage of TB parameters, determined by TB model

Member Function Documentation

virtual void TB_Model::setup ( Parameter_Map & param_map )

pure virtual

Move the task of reading in parameters outside of the implementation (TB_Model can be ignorant of calling program)

The documentation for this class was generated from the following file: