2.6. prismatique.sample

For specifying simulation parameters and calculating quantities related to the modelling of the sample.

Functions

S_matrix_k_xy_vectors	Determine the \(\mathbf{k}_{xy}\)-momentum vectors of the plane waves used to calculate the \(S\)-matrix \(S_{m_{x},m_{y}}\left(x,y\right)\).
S_matrix_set_data_size	Calculate the data size of a set of \(S\)-matrices that one could generate according to a given sample model and probe model.
S_matrix_subset_data_size	Calculate the data size of a specified subset of \(S\)-matrices that one could generate according to a given sample model and probe model.
check_atomic_coords_file_format	Check whether a given atomic coordinates file is of the correct format.
generate_S_matrices	Generate the \(S\)-matrices for a given sample model and probe model.
generate_potential_slices	Generate the potential slices for a given sample model.
num_frozen_phonon_config_subsets	Calculate the number of frozen phonon configurations subsets in a given sample model.
num_frozen_phonon_configs_in_subset	Calculate the number of frozen phonon configurations in a given subset of a given sample model.
num_slices	Calculate the number of slices \(N_{\text{slices}}\) used to partition the sample.
potential_slice_set_data_size	Calculate the data size of a set of potential slices that one could generate according to a given sample model.
potential_slice_subset_data_size	Calculate the data size of a specified subset of potential slices that one could generate according to a given sample model.
supercell_dims	Calculate the \(x\)-, \(y\)-, and \(z\)-dimensions of the sample's supercell.
supercell_lateral_pixel_size	Calculate the \(x\)- and \(y\) dimensions of the real-space pixels used to discretize the sample's supercell.
supercell_slice_thickness	Calculate the sample supercell's slice thickness.
supercell_xy_dims_in_pixels	Calculate the \(x\)- and \(y\)-dimensions of the sample's supercell in units of pixels.
total_num_frozen_phonon_configs	Calculate the total number of frozen phonon configurations a given sample model.
unit_cell_dims	Calculate the \(x\)-, \(y\)-, and \(z\)-dimensions of the sample's unit cell.

Classes

ModelParams	The simulation parameters related to the modelling of the sample.
PotentialSliceAndSMatrixSubsetIDs	A parameter set specifying a set of files, where each file stores either the pre-calculated potential slices or \(S\)-matrices for a frozen phonon configuration subset.
PotentialSliceSubsetIDs	A parameter set specifying a set of files, where each file stores the pre-calculated potential slices for a frozen phonon configuration subset.
SMatrixSubsetIDs	A parameter set specifying a set of files, where each file stores the pre-calculated \(S\)-matrices for a frozen phonon configuration subset.