kite.Configuration carries the following information:
divisionsis an integer number that defines the number of decomposition parts in each spatial direction. KITEx implements a domain decomposition technique to divide the lattice into various partitions that are computed in parallel. The domain decomposition is optimized at the design level and allows a substantial speed up of multithreaded calculations, it's usage is recommended.
- To activate this feature, set a number of decomposition parts larger than one
nx * ny * nz > 1.
nx * ny * nzequals the number of threads used by KITEx and thus must not exceed the number of available cores in the computer.
lengthis an integer number of unit cells along the direction of lattice vectors
lx, ly, lz = 256, 256, 256. The lateral size of the decomposed parts are given by
The laterial sizes
lz/nzmust be integers.
When using a 2D lattice, only
lx, ly, nx, nyare needed.
boundariesis a string, use
'periodic'for periodic boundary conditions and
'open'for open boundary conditions. Additionally, twisted and random twisted boundary conditions can be implemented using
'random'respectively. If twisted boundary conditions are used, the twist
anglesmust be included in radians. If open boundary conditions are used, the system has the geometry of the unit cell, which is replicated
lx, ly, lztimes in the directions of the unit vectors. It is possible to use open boundary conditions in one direction to build ribbons in 2D and slabs in 3D.
The usage of
Falsefor the boundaries is deprecated.
is_complexis a boolean value. For optimisation purposes, KITEx only considers and stores complex data with the setting
Falseshould be used for real symmetric Hamiltonians.
precisionis an integer identifier for the used data type. KITEx allows users to define the precision of the calculation. Use
1for double, and
2for long double.
- Spectrum Range
- The optional
spectrum_rangeis an array of reals. By default, KITEx executes an automated rescaling of the Hamiltonian, see the Documentation. Advanced users should avoid the automated rescaling and override this feature using
Emin, Emaxare the minimum, maximum eigenvalues of the TB matrix.
kite.Configuration object for a 2D lattice is thus structured in the following way: