Grid Functions

Grid Objects

mol_grids	grids of a molecule, containing all the atomic grids
grid	atomic grid around an atom

mol_grids Methods

mol_grids.integrate	integrate on the grid
mol_grids.integrate	integrate a product on the grid

grid Methods

grid.integrate	integrate on the grid
grid.integrate	integrate a product on the grid

Calculation Grids Functions

create_atomic_grid	create an atomic grid around a center
create_grid_from_mol	create a mol_grids object from a molecule
voronoi_becke	determines the weight for each grid according to the becke scheme

Representation Grids Functions

create_cubic_grid_from_molecule	create a cubic grid from a molecule
create_coordinates_from_cubic_grid	create x,y,z coordinates from a cubic grid