ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

ASE Manual, Release 3.6.1.2828
_ ik.R
H(k) = >_ e H(R)
R
Warning: This method moves all Wannier functions to cell (0, 0, 0)
get_hopping(R)
Returns the matrix H(R)_nm=.
1 _ -ik.R
H(R) = = --- >_ e H(k)
Nk k
where R is the cell-distance (in units of the basis vectors of the small cell) and n,m are indices of the
Wannier functions.
get_pdos(w, energies, width)
Projected density of states (PDOS).
Returns the (PDOS) for Wannier function w. The calculation is performed over the energy grid specified
in energies. The PDOS is produced as a sum of Gaussians centered at the points of the energy
grid and with the specified width.
get_radii()
Calculate the spread of the Wannier functions.
-- / L \ 2 2
radius**2 = - > | --- | ln |Z|
--d \ 2pi /
initialize(file=None, initialwannier=’random’, seed=None)
Re-initialize current rotation matrix.
Keywords are identical to those of the constructor.
localize(step=0.25, tolerance=1e-08, updaterot=True, updatecoeff=True)
Optimize rotation to give maximal localization
max_spread(directions=[0, 1, 2])
Returns the index of the most delocalized Wannier function together with the value of the spread
functional
save(file)
Save information on localization and rotation matrices to file.
translate(w, R)
Translate the w’th Wannier function
The distance vector R = [n1, n2, n3], is in units of the basis vectors of the small cell.
translate_all_to_cell(cell=[0, 0, 0])
Translate all Wannier functions to specified cell.
Move all Wannier orbitals to a specific unit cell. There exists an arbitrariness in the positions of the
Wannier orbitals relative to the unit cell. This method can move all orbitals to the unit cell specified
by cell. For a Γ-point calculation, this has no effect. For a k-point calculation the periodicity of
the orbitals are given by the large unit cell defined by repeating the original unitcell by the number
of k-points in each direction. In this case it is usefull to move the orbitals away from the boundaries
of the large cell before plotting them. For a bulk calculation with, say 10x10x10 k points, one could
move the orbitals to the cell [2,2,2]. In this way the pbc boundary conditions will not be noticed.
translate_to_cell(w, cell)
Translate the w’th Wannier function to specified cell
write_cube(index, fname, repeat=None, real=True)
Dump specified Wannier function to a cube file
160 Chapter 7. Documentation for modules in ASE