3.2.1. horton.espfit.cext – C++ extensions

horton.espfit.cext.pair_ewald(ndarray delta, Cell cell, double rcut, double alpha, double gcut)

horton.espfit.cext.setup_esp_cost_cube(UniformGrid ugrid, ndarray vref, ndarray weights, ndarray centers, ndarray A, ndarray B, ndarray C, double rcut, double alpha, double gcut)

horton.espfit.cext.compute_esp_grid_cube(UniformGrid ugrid, ndarray esp, ndarray centers, ndarray charges, double rcut, double alpha, double gcut)

horton.espfit.cext.multiply_dens_mask(ndarray rho, double lnrho0, double sigma, ndarray weights)

horton.espfit.cext.multiply_near_mask(ndarray center, UniformGrid ugrid, double r0, double gamma, ndarray weights)

horton.espfit.cext.multiply_far_mask(ndarray centers, UniformGrid ugrid, double r0, double gamma, ndarray weights)