ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

ASE Manual, Release 3.6.1.2828
get_spin_polarized()
Is it a spin-polarized calculation?
get_wannier_localization_matrix(nbands, dirG, kpoint, nextkpoint, G_I, spin)
Calculate integrals for maximally localized Wannier functions.
get_xc_functional()
Return the XC-functional identifier.
‘LDA’, ‘PBE’, ...
initial_wannier(initialwannier, kpointgrid, fixedstates, edf, spin, nbands)
Initial guess for the shape of wannier functions.
Use initial guess for wannier orbitals to determine rotation matrices U and C.
7.14.5 Building new calculators
Adding an ASE interface to your favorite force-calculator can be very simple. Take a look at the Python wrapper
we have in the ASE code for using the SIESTA code with ASE: ase/calculators/siesta.py. Here, a Siesta class
is defined. An instance of this class will simply write the fdf input-file, start the SIESTA Fortran program, and
finally read the energy, forces and stresses from the text output-file.
7.14.6 Building neighbor-lists
The EMT potential and the GPAW DFT calculator both make use of ASE’s built-in neighbor-list class:
class ase.calculators.neighborlist.NeighborList(cutoffs, skin=0.3, sorted=False,
self_interaction=True, bothways=False)
Neighbor list object.
cutoffs: list of float List of cutoff radii - one for each atom.
skin: float If no atom has moved more than the skin-distance since the last call to the update() method,
then the neighbor list can be reused. This will save some expensive rebuilds of the list, but extra
neighbors outside the cutoff will be returned.
self_interaction: bool Should an atom return itself as a neighbor?
bothways: bool Return all neighbors. Default is to return only “half” of the neighbors.
Example:
nl = NeighborList([2.3, 1.7])
nl.update(atoms)
indices, offsets = nl.get_neighbors(0)
build(atoms)
Build the list.
get_neighbors(a)
Return neighbors of atom number a.
A list of indices and offsets to neighboring atoms is returned. The positions of the neighbor atoms can
be calculated like this:
indices, offsets = nl.get_neighbors(42)
for i, offset in zip(indices, offsets):
print atoms.positions[i] + dot(offset, atoms.get_cell())
Notice that if get_neighbors(a) gives atom b as a neighbor, then get_neighbors(b) will not return a as
a neighbor - unless bothways=True was used.
138 Chapter 7. Documentation for modules in ASE