DFTGrid

class psi4.core.DFTGrid

Bases: psi4.core.MolecularGrid

docstring

Methods Summary

atomic_blocks(self)	Returns a list of blocks.
blocks(self)	Returns a list of blocks.
build(*args, **kwargs)	Overloaded function.
collocation_size(self)	Returns the total collocation size of all blocks.
max_functions(self)	Returns the maximum number of functions in a block.
max_points(self)	Returns the maximum number of points in a block.
npoints(self)	Returns the number of grid points.
orientation(self)	Returns the orientation of the grid.
print(self, arg0, arg1)	Prints grid information.

Methods Documentation

atomic_blocks(self: psi4.core.MolecularGrid) → List[List[psi4.core.BlockOPoints]]

Returns a list of blocks.

blocks(self: psi4.core.MolecularGrid) → List[psi4.core.BlockOPoints]

Returns a list of blocks.

static build(*args, **kwargs)

Overloaded function.

1. build(arg0: psi4.core.Molecule, arg1: psi4.core.BasisSet) -> psi4.core.DFTGrid

2. build(arg0: psi4.core.Molecule, arg1: psi4.core.BasisSet, arg2: Dict[str, int], arg3: Dict[str, str]) -> psi4.core.DFTGrid

collocation_size(self: psi4.core.MolecularGrid) → int

Returns the total collocation size of all blocks.

max_functions(self: psi4.core.MolecularGrid) → int

Returns the maximum number of functions in a block.

max_points(self: psi4.core.MolecularGrid) → int

Returns the maximum number of points in a block.

npoints(self: psi4.core.MolecularGrid) → int

Returns the number of grid points.

orientation(self: psi4.core.MolecularGrid) → psi4.core.Matrix

Returns the orientation of the grid.

print(self: psi4.core.MolecularGrid, arg0: str, arg1: int) → None

Prints grid information.