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.