grpp_overlap_gradient.c File Reference

#include <stdlib.h>
#include <string.h>
#include "grpp_overlap_gradient.h"
#include "libgrpp.h"
#include "grpp_diff_gaussian.h"
#include "grpp_utils.h"

Go to the source code of this file.

Functions
static void	overlap_gradient_diff_bra_contribution (libgrpp_shell_t *shell_A, libgrpp_shell_t *shell_B, double **grad, double factor)
static void	overlap_gradient_diff_bra_overlap_integrals (libgrpp_shell_t *shell_A, libgrpp_shell_t *shell_B, double **overlap_down, double **overlap_up, int *cart_size_down, int *cart_size_up)
int	nlm_to_linear (int *nlm)
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

overlap_gradient_diff_bra_contribution()

static void overlap_gradient_diff_bra_contribution ( libgrpp_shell_t *  shell_A, libgrpp_shell_t *  shell_B, double **  grad, double  factor  )

static

Calculates contribution to gradients arising from the < df/dA | g > term:

grad += factor * < df/dA | g >

(bra basis function is differentiated).

Definition at line 85 of file grpp_overlap_gradient.c.

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overlap_gradient_diff_bra_overlap_integrals()

static void overlap_gradient_diff_bra_overlap_integrals ( libgrpp_shell_t *  shell_A, libgrpp_shell_t *  shell_B, double **  overlap_down, double **  overlap_up, int *  cart_size_down, int *  cart_size_up  )

static

To assemble the contribution < df/dA | g > to gradients, one have to differentiate Gaussian function. Such a differentiation yields two Gaussians with angular momenta L-1 ("down") and L+1 ("up"): dG/dA -> G(L-1) and G(L+1)

This function constructs overlap matrices with these "downgraded" and "upgraded" Gaussian functions: < G(L-1) | G' > and < G(L+1) | G' >

Definition at line 156 of file grpp_overlap_gradient.c.

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nlm_to_linear()

int nlm_to_linear

(

int *

nlm

)

libgrpp_overlap_integrals_gradient()

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

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

)

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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