grpp_overlap_gradient.h File Reference

#include "libgrpp_types.h"

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Functions
void	libgrpp_overlap_integrals_gradient (libgrpp_shell_t *shell_A, libgrpp_shell_t *shell_B, double *point_3d, double **grad)
int	libgrpp_nlm_to_linear (int *nlm)

Function Documentation

libgrpp_overlap_integrals_gradient()

void libgrpp_overlap_integrals_gradient ( libgrpp_shell_t *  shell_A, libgrpp_shell_t *  shell_B, double *  point_3d, double **  grad  )

extern

Analytic calculation of gradients of overlap integrals for a given shell pair with respect to the point 'point_3d'.

Definition at line 39 of file grpp_overlap_gradient.c.

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libgrpp_nlm_to_linear()

int libgrpp_nlm_to_linear ( int *  nlm )

extern

calculates sequential ("linear") index of the (n,l,m) primitive in the cartesian shell

Definition at line 205 of file grpp_overlap_gradient.c.

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