GridSampling¶

class GridSampling(na, nb=None, nc=None)¶

Class for representing the grid sampling for real space grids.

The constructor takes the number of grid points in the three unitcell directions.

Parameters:

na (int) – Number of grid points to use along the primitive direction a. Must be larger than 3.
nb (int) – Number of grid points to use along the primitive direction b. Must be larger than 3.
Default: The value of na
nc (int) – Number of grid points to use along the primitive direction c. Must be larger than 3.
Default: The value of na

nA()¶

Returns:: The sampling along the direction of unit cell vector a.
Return type:: int

nB()¶

Returns:: The sampling along the direction of unit cell vector b.
Return type:: int

nC()¶

Returns:: The sampling along the direction of unit cell vector c.
Return type:: int

nlinfo()¶

Returns:: The nlinfo.
Return type:: dict

sampling()¶

Returns:: The grid sampling data as a tuple of three integers.
Return type:: tuple of int

setNA(value)¶

Set the sampling in the direction parallel to unit vector a to a specified value.

Parameters:: value (int) – The value to set the a sampling to. Must be larger than 3.

setNB(value)¶

Set the sampling in the direction parallel to unit vector b to a specified value.

Parameters:: value (int) – The value to set the b sampling to. Must be larger than 3.

setNC(value)¶

Set the sampling in the direction parallel to unit vector c to a specified value.

Parameters:: value (int) – The value to set the c sampling to. Must be larger than 3.

setSampling(sampling)¶

Set the sampling in all directions to a specified value.

Parameters:: sampling (int | tuple of int) – The number of grid points in the three unitcell directions as a tuple of three integers larger than 3. If a single number is given, it is used for all three directions.

uniqueString()¶: Return a unique string representing the state of the object.

Usage Examples¶

Use GridSampling to set density mesh cutoff.

numerical_accuracy_parameters=NumericalAccuracyParameters(
    density_mesh_cutoff=GridSampling(30,32,31),
    )

Use uniform GridSampling

# Set same grid sampling in each direction.
numerical_accuracy_parameters=NumericalAccuracyParameters(
    density_mesh_cutoff=GridSampling(30),
    )