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