☰
Navigation :

LocalDomains

A - B - C - D - E - F - G - H - I - K - L - M - N - O - P - Q - R - S - T - U - V - W - X

LocalDomains

Section Utilities::oct-local_multipoles
Type block

The LocalDomains are by definition part of the global grid. The domains are defined by selecting a type shape. The domain box will be constructed using the given parameters. A local domain could be construct by addition of several box centered on the ions. The grid points inside this box will belong to the local domain.

The format of this block is the following:
‘Label’ | Shape | %< | Shape dependencies >%
The first field is the label of the domain. Label = string with the name of the new local domain. The second is the shape type of the box used to define the domain. Shape = SPHERE, CYLINDER, PARALLELEPIPED, MINIMUM, BADER. Some types may need some parameters given in the remaining fields of the row. (the valid options are detailed below).

%LocalDomains
case (SPHERE): | rsize | %
case (CYLINDER): | rsize | xsize | %
case (PARALLELEPIPED): | % | %
case (MINIMUM): | rsize | ‘center_list’
case (BADER): | ‘center_list’
%
rsize: Radius in input length units
xsize: the length of the cylinder in the x-direction
origin coordinates: in input length units separated by |, where the box is centered.
lsize: half of the length of the parallelepiped in each direction.
center_list: string containing the list of atoms in xyz file for each domain in the form "2,16-23"

Source information

Featured in testfiles