Response

class rhodent.response.BaseResponse(ksd, perturbation=None, calc_size=1)

Object describing response; obtained from TDDFT calculation.

Parameters:

• ksd (KohnShamDecomposition | str) – KohnShamDecomposition object or filename.

• perturbation (PerturbationLike) – The perturbation that was present during the TDDFT calculation. None to mark it as an ne perturbation.

• calc_size (int) – Size of the calculation communicator.

iterate_density_matrices_in_frequency(frequencies, frequency_broadening=0, derivative_order_s=[0], real=True, imag=True, log=None)

Obtain density matrices at the given frequencies.

Parameters:

• frequencies (list[float] | ndarray[tuple[int, ...], dtype[float64]]) – Compute density matrices for these frequencies (or as close to them as possible). In units of eV.

• frequency_broadening (float) – Gaussian broadening width in atomic units. Default (0) is no broadening.

• derivative_order_s (list[int]) – Compute density matrix derivatives of the following orders. 0 for plain density matrix and positive integers for derivatives.

• real (bool) – Calculate the Fourier transform of the real part of the density matrix.

• imag (bool) – Calculate the Fourier transform of the imaginary part of the density matrix.

Yields:

Tuple (work, dm) on the root rank of the calculation communicator –

work

An object representing the metadata (frequency) for the work done.

dm

Density matrix for this frequency.

Return type:

Generator[tuple[FrequencyDensityMatrixMetadata, DensityMatrix], None, None]

iterate_density_matrices_in_time(times, pulses, derivative_order_s=[0], real=True, imag=True, log=None)

Obtain density matrices at the given times in response to the given pulses.

If the given pulse(s) differ from the perturbation that caused this response, then the pulse convolution trick is applied to obtain the response to the given pulse(s).

Parameters:

• times (list[float] | ndarray[tuple[int, ...], dtype[float64]]) – Calculate density matrices for these times (or as close to them as possible). In units of as.

• pulses (Collection[Union[Perturbation, Laser, dict, None]]) – Calculate density matrices in response to these pulses.

• derivative_order_s (list[int]) – Calculate density matrix derivatives of the following orders. 0 for plain density matrix and positive integers for derivatives.

• real (bool) – Calculate the real part of density matrices.

• imag (bool) – Calculate the imaginary part of density matrices.

• log (Optional[Logger]) – Logger object.

Yields:

Tuple (work, dm) on the root rank of the calculation communicator –

work

An object representing the metadata (time and pulse) for the work done.

dm

Density matrix for this time and pulse.

Return type:

Generator[tuple[ConvolutionDensityMatrixMetadata, DensityMatrix], None, None]

property ksd: gpaw.lcaotddft.ksddecomposition.KohnShamDecomposition

Kohn-Sham decomposition object.

property perturbation: Perturbation

The perturbation that caused this response.

class rhodent.response.ResponseFromDensityMatrices(pulserho_fmt, ksd, perturbation=None, calc_size=1)

Response from density matrices saved on disk.

Parameters:

• pulserho_fmt (str) –

  Formatting string for the density matrices saved to disk.

  Example:

  • pulserho_fmt = pulserho/t{time:09.1f}{tag}.npy.

  Accepts variables

  • {time} - Time in units of as.

  • {tag} - Derivative tag, '', '-Iomega', or '-omega2'.

  • {pulsefreq} - Pulse frequency in units of eV.

  • {pulsefwhm} - Pulse FWHM in units of fs.

• ksd (KohnShamDecomposition | str) – KohnShamDecomposition object or filename.

• perturbation (PerturbationLike) – Perturbation that was present during time propagation.

• calc_size (int) – Size of the calculation communicator.

class rhodent.response.ResponseFromFourierTransform(frho_fmt, ksd, perturbation=None, calc_size=1)

Response from Fourier transform of density matrices save on disk.

Parameters:

• frho_fmt (str) –

  Formatting string for the density matrices in frequency space saved to disk.

  Example:

  • frho_fmt = frho/w{freq:05.2f}-{reim}.npy.

  Accepts variables:

  • {freq} - Frequency in units of eV.

  • {reim} - 'Re' or 'Im' for Fourier transform of real/imaginary part of density matrix.

• ksd (KohnShamDecomposition | str) – KohnShamDecomposition object or filename.

• perturbation (PerturbationLike) – Perturbation that was present during time propagation.

• calc_size (int) – Size of the calculation communicator.

class rhodent.response.ResponseFromWaveFunctions(wfs_fname, ksd, perturbation=None, calc_size=1, stridet=1)

Response from time-dependent wave functions file written by GPAW.

Parameters:

• ksd (KohnShamDecomposition | str) – KohnShamDecomposition object or filename.

• wfs_fname (Path | str) – Filename of the time-dependent wave functions file, written by WaveFunctionsWriter.

• perturbation (PerturbationLike) – Perturbation that was present during time propagation.

• calc_size (int) – Size of the calculation communicator.