createGridSampling

createGridSampling(calculator_type, configuration, basis_set=None, poisson_solver=None, density_mesh_cutoff=None, exchange_correlation=None)

Create a GridSampling object from the configuration and basis_set, optional the poisson_solver and density_mesh_cutoff.

Parameters:

• calculator_type (LCAOCalculator | PlaneWaveCalculator | SemiEmpiricalCalculator | class:~.DeviceLCAOCalculator | DeviceSemiEmpiricalCalculator) – The type of calculator.

• configuration (AtomicConfiguration) – The configuration

• basis_set (BasisSet) – The basis set.

• poisson_solver (PoissonSolver) – The Poisson solver

• density_mesh_cutoff (PhysicalQuantity of type energy.) – The default mesh cut-off for all the elements in the configuration.

Returns:

The grid sampling.

Return type:

GridSampling