jaxrts.hypernetted_chain

This submodule is dedicated to the using the hypernetted chain approach to calculate static structure factors.

Module Attributes

hnc_interp(x, xp, fp[, left, right, period])

Vectorized version of _interp.

Functions

S_ii_HNC(k, pdf, ni, r)	Calculates the static structure factor for an isotropic system from the pair distribution function obtained used the HNC approach.
bessel_0_5(x)
bessel_2ndkind_0_5(x)
bessel_3_2(x)
bessel_neg0_5(x)
dpsi(t)
four1(y, isign)	See [Press et al., 1992].
fourier_transform_ogata(k, r, f, N, h)	A numerical algorithm to calculate the discrete fourier transform based on work by Ogata.
fourier_transform_sine(k, rvals, fvals)
geometric_mean_T(T)	Returns the geometric mean of a given temperature pair, according to [Schwarz et al., 2007].
mass_weighted_T(m, T)	The mass weighted temperature average of a pair, according to [Schwarz et al., 2007].
pair_distribution_function_HNC(V_s, V_l_k, ...)	Calculate the Pair distribution function in the Hypernetted Chain approach, as it was published by [Wünsch, 2011].
pair_distribution_function_SVT_HNC(V_s, ...)	Multi-component, multi-temperature version of the SVT-OZ-HNC, by extending the sum to all species in Eq.
psi(t)
realfft(y[, isign])	See [Press et al., 1992].
realfftnp(y)
sinft(y)	See [Press et al., 1992].
zaf_dst(f, dst_type)	Compute the discrete sine transform (DST) using the fast Fourier transform (FFT).