Inheritance diagram for TB_Model_spdsstar:

Collaboration diagram for TB_Model_spdsstar:

Public Types
typedef std::pair< const TB_Parameter *, int >	PAR_TYP

Public Member Functions
virtual size_t	get_nr_at () const
	How many atoms.

void	read_data_from_files (const std::string matdir, const std::string pos, const std::string nei)

double	get_average_surface_shift (const std::vector< PAR_TYP > &par_typ) const

double	get_average_Delta_so (const std::vector< PAR_TYP > &par_typ) const

void	add_diags10_nostrain (double *diags, const PAR_TYP &par_typ, int nr_nonzero_nei) const
	fill array of 10 doubles corresponding to the onsite diagonal energies (without strain correction) of one spin component for a single material

void	get_diags10_nostrain (double *diags, const std::vector< PAR_TYP > &par_typs) const
	get diagonal energies from atom_index only

void	get_offdiagonals (double *offdiags, const PAR_TYP &par_typ, const Vec3d D, bool account_for_bond_stretch=true) const
	obtain off-diagonal elements from Slater-Koster (cf. original paper from Slater and Koster for basic rules and geometry, Marek's review for the inclusion of strain)

void	add_straincorrection (double correction, const PAR_TYP &par_typ, const double diags_nostrain, const double diags_neighbor, const double offdiags, const double *offdiags_eq) const

void	get_surface_block (double *block, int atom_index) const

void	get_Matrix_row_block (std::vector< col_val > &col_val_vec, const int atom_index)
	central function to generate block of Hamoltonian row corresponding to one atom in sparse matrix form

virtual void	setup (Parameter_Map &param_map)

virtual void	setup ()

	TB_Model_spdsstar (Parameter_Map &param_map)

Public Member Functions inherited from TB_Model
virtual size_t	get_nr_orbs_per_at (size_t atom=0) const

Public Member Functions inherited from Sparse_Matrix_Generator
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
size_t	get_range_size (size_t block_start, size_t nr_blocks) const

Public Member Functions inherited from Organize_Blocks_Equal
void	set_block_size (size_t bs)

void	set_nr_blocks (size_t nr)

virtual size_t	get_block_size (size_t block=0) const

virtual size_t	get_base_index (size_t block) const

virtual size_t	get_nr_blocks () const

virtual size_t	get_DIM () const

	Organize_Blocks_Equal (size_t bs=1, size_t nr=0)

Public Attributes
Atom_List	atlist

TB_Parameter_List	parlist

Neighbor_List	neilist

Neighbor_List	neilist_unrelaxed

bool	without_spinorbit

bool	without_surface

bool	without_strain_correction

bool	passivate_sstar

bool	passivate_d

std::string	materialdirectory

std::string	positionfile

std::string	neighborfile

Additional Inherited Members
Protected Attributes inherited from Organize_Blocks_Equal
size_t	blocksize

size_t	nrblocks

Member Function Documentation

void TB_Model_spdsstar::add_straincorrection	(	double *	correction,
		const PAR_TYP &	par_typ,
		const double *	diags_nostrain,
		const double *	diags_neighbor,
		const double *	offdiags,
		const double *	offdiags_eq
	)		const

Get diagonal strain corrections from one bond. Requires unstrained diagonals on both atoms as well as strained and unstraind offdiagonal blocks

void TB_Model_spdsstar::get_surface_block	(	double *	block,
		int	atom_index
	)		const

Get block for s and p states describing surface passivation. Assumption: sp^3 hybridisation

void TB_Model_spdsstar::setup ( Parameter_Map & param_map )

virtual

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

Implements TB_Model.

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

/home/moritz/QNANO_PRODUCTION/qnano_new/include/tightbinding/TB_Model_spdsstar.h
/home/moritz/QNANO_PRODUCTION/qnano_new/sources/tightbinding/TB_Model_spdsstar.cc

Public Types

Public Member Functions

Public Attributes

Additional Inherited Members

Member Function Documentation