jaxrts.models.OnePotentialHNCIonFeat

class jaxrts.models.OnePotentialHNCIonFeat(rmin: Quantity = Quantity(0.001, 'bohr'), rmax: Quantity = Quantity(100, 'bohr'), pot: int = 14, SVT: bool = False, mix: float = 0.0, tmult: list[float] = None, cramer_solve_max_size: int = 4)[source]

Calculates \(S_{ab}\) in the Hypernetted Chain approximation.

In contrast to ThreePotentialHNCIonFeat, this models calculates only the ion-ion structure factors, and is neglecting the electron-contributions. Hence, screening is not included, automatically, but has to be provided as an additional screening. For reasonable results, the ‘ion-ion Potential’ should account for the fact that the electrons are not included in the HNC scheme. See, e.g., [Wünsch et al., 2008].

Requires an ‘ion-ion Potential’ (defaults to DebyeHueckelPotential) and a screening model (default: :py:LinearResponseScreeningGericke2010. Further requires a ‘form-factors’ model (defaults to PaulingFormFactors).

Methods

`Rayleigh_weight`(plasma_state, setup)	This is the result from Wünsch [Wünsch, 2011], to calculate the Rayleigh weight for a plasma from multiple species.
`S_ii`(plasma_state, setup)
`S_ii_on_grid`(plasma_state)
`__init__`([rmin, rmax, pot, SVT, mix, tmult, ...])
`check`(plasma_state)	Test if the model is applicable to the PlasmaState.
`check_supports_S_ii_grid`(plasma_state)	Whether `S_ii_on_grid()` can be used for this model, given the current plasma_state.
`citation`([style, comment])	Return bibliographic information for the Model used.
`evaluate`(plasma_state, setup)
`prepare`(plasma_state, key)	Modify the plasma_state in place.

Attributes

`allowed_keys`	A list of keywords where this model is adequate for
`cite_keys`	A list of bibtex keys.
`k`
`r`
`supports_S_ii_grid`	HNC type models calculate the SSF on a k grid, and then interpolate to the scattering vector of the setup class.
`r_max`	The maximal radius for evaluating the potentials.
`SVT`	if `True` use the SVT formulation to extend the HNC scheme to different temperatures between the components.
`pot`	The exponent (`2 ** pot`), setting the number of points in `r` or `k` to evaluate.
`mix`	Value in [0, 1); describes how much of the last iterations' nodal correction term should be added to the newly obtained N_ab.
`tmult`	List of temperature multipliers used in auxiliary HNC calculations.
`cramer_solve_max_size`	The maximum matrix size for which the direct matrix inverison sould be used over jnp.linalg.solve in the SVT algorighm.