3.4.2. horton.grid.base – Base classes for 3D integration grids¶
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class
horton.grid.base.IntGrid(points, weights, subgrids=None)¶ Bases:
objectArguments:
- points
- A numpy array with shape (npoint,3) with the Cartesian coordinates of the grids points.
- weights
- The integration weights of the grid points
Optional arguments:
- subgrids
- Can be given when this grid is composed of several other grids. The points data is shared, but the weights of the subgrids may be different.
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__init__(points, weights, subgrids=None)¶ Arguments:
- points
- A numpy array with shape (npoint,3) with the Cartesian coordinates of the grids points.
- weights
- The integration weights of the grid points
Optional arguments:
- subgrids
- Can be given when this grid is composed of several other grids. The points data is shared, but the weights of the subgrids may be different.
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eval_decomposition(*args, **kwargs)¶ Evaluate a spherical decomposition
Arguments:
- cubic_splines
- A list cubic splines, where each item is a radial function that is associated with a corresponding real spherical harmonic.
- center
- The center of the spherically symmetric function
- output
- The output array
Optional arguments:
- cell
- A unit cell when periodic boundary conditions are used.
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eval_spline(*args, **kwargs)¶ Evaluate a spherically symmetric function
Arguments:
- cubic_spline
- A cubic spline with the radial dependence
- center
- The center of the spherically symmetric function
- output
- The output array
Optional arguments:
- cell
- A unit cell when periodic boundary conditions are used.
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integrate(*args, **kwargs)¶ Integrate the product of all arguments
Arguments:
- data1, data2, …
- All arguments must be arrays with the same size as the number of grid points. The arrays contain the functions, evaluated at the grid points, that must be multiplied and integrated.
Optional arguments:
- center=None
- When given, multipole moments are computed with respect to this center instead of a plain integral.
- lmax=0
- The maximum angular momentum to consider when computing multipole moments
- mtype=1
- The type of multipole moments: 1=“cartesian“, 2=“pure“, 3=“radial“, 4=“surface“.
- segments=None
- This argument can be used to divide the grid in segments. When given, it must be an array with the number of grid points in each consecutive segment. The integration is then carried out over each segment separately and an array of results is returned. The sum over all elements gives back the total integral.
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zeros()¶
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points¶ The grid points.
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shape¶ The shape of the grid.
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size¶ The size of the grid.
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subgrids¶ A list of grid objects used to construct this grid.
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weights¶ The grid weights.