3.2.3. horton/espfit/electrostatics.h – Computation of ESP cost functions¶
Functions
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double
pair_electrostatics(double *delta, const Cell *cell, double rcut, double alpha, double gcut)¶
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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)¶
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void
compute_esp_cube(UniformGrid *ugrid, double *esp, double *centers, double *charges, long ncenter, double rcut, double alpha, double gcut)¶