3.3.4. horton/gbasis/boys.h – The Boys function

Defines

BOYS_MAX_M

Functions

double boys_function(long m, double t)

Compute the boys function.

Parameters

• m -

  The order parameters.

• t -

  The rescaled distance between the two centers.

void boys_function_array(long mmax, double t, double *output)

Compute the boys function for a range of orders in one go.

Parameters

• mmax -

  The highest value of the order, for which the Boys function is to be computed. All orders for zero up ot this value (inclusive) are considered. The size of the output array has to be at least mmax+1.

• t -

  The rescaled distance between the two centers.

• output -

  The output array.