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.