NeighborKMC.examples.surface package

examples.surface.test module

examples.surface.user_constants module

examples.surface.user_energy module

examples.surface.user_entropy module

examples.surface.user_events module

examples.surface.user_kmc module

examples.surface.user_sites module

Defines the Site Class derived from base.site.SiteBase.

The site class is defined here as an interface to the base class in base.site.SiteBase, where the user can add custom tags. Custom tags can be used to evaluate the rate-constants in user_events.py

See also

Module

user_events

class NeighborKMC.examples.Pt_111_COOx.user_sites.Site(stype=0, covered=0, ind=[], lattice_pos=None)

Bases: SiteBase

A site object.

Method calls the base class constructor first. Then the user can attach custom variables to site objects, such as coordination numbers, positions, etc.

stype

The site type, user must decide what that implies. Example: 0 ~ (111) facet ontop, 1 ~ Edge ontop …

Type:

int

covered

The species that covers the site, user must decide what the integer implies. Example: 0 ~ empty-site, 1 = Oxygen covered, 2 ~ CO covered.

Type:

int

ind

The atomic-indices c.f. an ASE.Atoms object that constitute the site. This is can be used later for visualization.

Type:

list(int)

See also

Module

base.sites

examples.surface.user_system module