3.3.3. horton/espfit/electrostatics.h – Computation of ESP cost functions

Functions

double pair_electrostatics(double *delta, const Cell *cell, double rcut, double alpha, double gcut)
double pair_ewald3d(double *delta, const Cell *cell, double rcut, double alpha, double gcut)
void setup_esp_cost_cube(UniformGrid *ugrid, double *vref, double *weights, double *centers, double *A, double *B, double *C, long ncenter, double rcut, double alpha, double gcut)
void compute_esp_cube(UniformGrid *ugrid, double *esp, double *centers, double *charges, long ncenter, double rcut, double alpha, double gcut)