ion_utils

Functions

cardinal_b_spline_values(x, order)	This is a helper function for Particle-Mesh Ewald scheme.
exponential_spline_b(m, N, order)	This is a helper function for Particle-Mesh Ewald scheme.
get_ion_charge(path)	Reads recpot file to extract ion charge.
interpolate_recpot(path, ks_interp)	Reads recpot file to get interpolated ion potential.
ion_interaction_sum(box_vecs, coords, ...)	Computes the ion-ion interaction energy using a real-space pairwise electrostatic summation in a uniform neutralizing background.
lattice_sum(box_vecs, shape, ...[, order])	Performs convolution of lattice with function \(f\) using FFTs and the convolution theorem.
structure_factor(box_vecs, shape, ...)	Computes, using the direct \(\mathcal{O}(N^2)\) method, the structure factor given by
structure_factor_spline(box_vecs, shape, ...)	Computes an approximate structure factor using the Particle-Mesh Ewald scheme based on cardinal B-splines, which is an \(\mathcal{O}(N\log N)\) scaling method.