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
- 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),
)