calculateDynamicalMatrixAndOverlap

calculateDynamicalMatrixAndOverlap(configuration, dynamical_matrix=None, kpoint=None)

Calculate the Dynamical (D) and the overlap (S) matrices.

Parameters:
  • device_configuration (AtomicConfiguration) – The configuration to use for the calculation.
  • dynamical_matrix (DynamicalMatrix) – The dynamical matrix to use in the calculation.
  • kpoint (tuple of floats) – The kpoint as three floats representing fractional reciprocal space coordinates.
    Default: The Gamma point (0.0, 0.0, 0.0)
Returns:

D as a PhysicalQuantity array in units of squared energy and S as a numpy.array.

Return type:

tuple

Usage Examples

Evaluate on a DeviceConfiguration:

dynamical_matrix, overlap = calculateDynamicalMatrixAndOverlap(device_configuration)

Notes

  • The calculator assigned to the device must be density matrix-based for this function to perform successfully.