hqs_nmr.solver.implementations.complete_solver

A NMR solver that takes into account the full initial density matrix.

Functions

complete_nmr_solver(hamiltonian, ...)

A complete NMR solver without approximations.
hqs_nmr.solver.implementations.complete_solver.complete_nmr_solver(hamiltonian: PauliHamiltonian, normalized_gyromagnetic_ratios: ndarray, omegas: ndarray, eta: ndarray, spin_contribution_indices: list[int], calculation_parameters: NMRCalculationParameters, **kwargs: dict[str, Any]) → ndarray

A complete NMR solver without approximations.

Evaluates a correlator function of the form:

\sum_n \frac{\bra{n} \gamma_l I^x_l \ket{m} \bra{m} P \rho P^\dagger \ket{n}}{ {\omega + E_n - E_m + i \eta}

Where P is a pi / 2 pulse and rho a density matrix given by the Boltzmann distribution.

Parameters:

  • hamiltonian – Struqture spin Hamiltonian.

  • normalized_gyromagnetic_ratios – Array of the gyromagnetic factors per site, normalized with respect to the reference isotope.

  • omegas – Desired frequencies.

  • eta – Explicit spin-dependent broadening of the peaks.

  • spin_contribution_indices – List of indices l of I^+_l for which to evaluate the correlator.

  • calculation_parameters – Object storing all calculation parameters including solver-specific settings.

  • kwargs – Catch all for general interface.

Returns:

The spectrum. First index = spin #,

second index = time index.

Return type:

np.ndarray[tuple[Any, Any], np.dtype[np.floating]]