$tight-binding

This is preliminary. It is not implemented yet.

!-------------------------------------------------------!
$tight-binding                                 optional !

 tight-binding-on                character     required ! 'yes' / 'no'
 atomic-positions-out            character     optional ! 'yes' / 'no'

! -> TIGHT BINDING DRIVER INPUT
 screen-output                   integer       optional ! 0 (no screen output), 1 (minimum screen output), 2 (detailed screen output)
 input-directory                 character     required ! root path for the whole TB simulation, e.g. 'TB_data\'
 input-parse                     character     required ! name of the TB parse file, e.g. 'data_driver'
 TIGHTEN-state-filename          character     required ! name of the reference states and couplings file, e.g. 'state.dat'

! SUPERCELL
 supercell-start                 double_array  required ! x,y,z [nm]
 supercell-end                   double_array  required ! x,y,z [nm]

! -> TIGHT BINDING INPUT
 nearest-neighbors-order         integer       required ! e.g. 1
 floating-distance               character     required ! 'yes' / 'no', e.g. 'yes'
 nearest-distance-accuracy       double        required ! (%), e.g. 20.0
 relativistic                    character     required ! 'yes' / 'no', e.g. 'yes'
 random-alloy                    character     required ! alloy -> 'yes' / 'no', e.g. 'no'
 number-of-alloy-loops           integer       required ! alloy
 periodic-boundaries             character     required ! 'x','xy','xyz' and cyclic permutations
 k-vector-filename               character     required !

! -> BASIS INPUT
 basis-output                    integer       required ! 0 (none), 1 (generate xmol xyz file), 2 (generate basis file for strain calculation + xmol xyz file), 3 (calculate strain + generate xmol xyz file), 4 (add strain from data file + generate xmol xyz file)
 xmol-basis-filename             character     required !
 strain                          character     required ! 'yes' / 'no'
 strain-directory                character     required ! e.g. 'strain1\'
 basis-coord-filename            character     required ! e.g. 'basis_coord.dat'
 basis-strain-filename           character     required ! e.g. 'basis_coord_strained.dat'
 potential                       character     required ! 'yes' / 'no', e.g. no
 potential-filename              character     required ! e.g. 'TB_potential.dat'

! -> SPARSE MATRIX INDEX INPUT
 sparse-matrix-format            character     required ! 'upper'
 sparse-matrix-index-filename    character     required ! e.g. 'indices_sparse.dat'
 sparse-matrix-values-filename   character     required ! e.g. 'values_sparse.dat'

! -> DIAGONALIZATION INPUT
 diagonalization                 character     required ! 'yes' / 'no', e.g. yes
 diagonalization-method          character     required ! 'lanczos','davidson'
 maximum-number-of-iterations    integer       required ! e.g. 100000
 tolerance                       double        required ! e.g. 1.0d-6
 number-of-eigenvalues           integer       required ! e.g. 20
 eigenvalues-filename            character     required ! e.g. 'QW_gap.dat'
 result-format                   integer       required ! e.g. 0
 guess-energy-value              double_array  optional ! davidson (complex number in [eV]), e.g. (0.7,0.0) -> '0.7 0.0'
 eigenstates                     character     optional ! davidson 'yes' / 'no', e.g. no
 eigenstates-filename            character     optional ! davidson e.g. 'QW_gap.dat'
 conduction                      character     optional ! lanczos 'yes' / 'no', e.g. yes
 conduction-guess                double_array  optional ! lanczos e.g. 1.2 1.2
 valence                         character     optional ! lanczos 'yes' / 'no', e.g. yes
 valence-guess                   double_array  optional ! lanczos e.g. 0.5 0.5

! -> Dangling bonds saturation
 saturated-bond-length-factor    double        required ! [nm]
 saturated-onsite-energy-H       double        required ! [eV]

$end_tight-binding                             optional !
!-------------------------------------------------------!