multi_grid

class multi_grid.MultiGrid(nspecies)

This class handles multiple BeckeGrids.

Sometimes it is important to know the common points between molecular grids specifically in the case of multi-species calculations.

Parameters

nspecies (int) – Total number of unique species in the system

add_grid(grid)

Adds a grid to the class

Parameters

grid (BeckeGrid) – Grid to be added, must be of the type of BeckeGrid.

get_common_points(symbol_a, symbol_b)

Returns the points with same coordinates between two grids.

Parameters

  • symbol_a (str) – Symbol of the species a.

  • symbol_b (str) – Symbol of the species b.

Returns

Array with the index in which the cartesian points are the same. The size of the array is the number of common points n with the shape (n, 2) in which [:,0] corresponds to de index for a while [:,1] are the index for b.

Return type

output (ndarray)

get_grid(symbol='', gid=- 1)

Returns the grid with a specific symbol or ID

Parameters

  • symbol (str) – Symbol of the desired grid

  • gid (int) – ID of the grid

Notes

One of the two arguments have to be provided, symbol has priority over gid if both are provided.

get_grid_id(symbol)

Returns the ID for a given grid

Parameters

symbol (str) – Symbol of the desired grid

property ngrids

Returns the number of the grids in the object

property nspecies

Returns the number of species used to create the object

show()

Shown information about the object