molgrid.atomicgrid module
- class molgrid.atomicgrid.AtomicGrid(atom, nshells=32, nangpts=110)[source]
Bases:
object- build()[source]
Build and store the full atomic integration grid.
The routine generates radial and angular sub-grids, combines them into 3D Cartesian grid coordinates, and computes spherical volume weights: weight = r^2 * w_radial * 4π * w_angular.
Notes
self.__coords and self.__weights are written in-place.
self.__coords shape is (nshells * nangpts, 3).
self.__weights shape is (nshells * nangpts,).
- Return type:
None
- property center
Atomic center position
- property coords
Full grid coordinates (nshells * nangpts, 3)
- property weights
Full grid weights (nshells * nangpts,)
- property radial_coords
Return radial grid coordinates
- Returns:
Radial coordinates (shape: (nshells, 3))
- Return type:
ndarray
- property radial_weights
Return radial grid weights
- Returns:
Radial weights (shape: (nshells,))
- Return type:
ndarray
- property angular_coords
Return angular grid coordinates
- Returns:
Angular coordinates (shape: (nangpts, 3))
- Return type:
ndarray
- property angular_weights
Return angular grid weights
- Returns:
Angular weights (shape: (nangpts,))
- Return type:
ndarray