shell.c File Reference

Functions related to gaussians and shells. More...

#include "mirp/shell.h"
#include "mirp/math.h"

Include dependency graph for shell.c:

Functions
int	mirp_iterate_gaussian (int *lmn)
	Find the next gaussian in the ordering. More...
void	mirp_gaussian_fill_lmn (int am, int *lmn)
	Create all lmn combinations for a given angular momentum. More...
void	mirp_normalize_shell (int am, int nprim, int ngeneral, arb_srcptr alpha, arb_srcptr coeff, arb_ptr coeff_out, slong working_prec)
	Normalize a shell (double precision) More...

Detailed Description

Functions related to gaussians and shells.

Function Documentation

mirp_gaussian_fill_lmn()

void mirp_gaussian_fill_lmn	(	int	am,
		int *	lmn
	)

Create all lmn combinations for a given angular momentum.

This fills in the lmn parameter will all combinations of l,m, and n that are valid for the given angular momentum. They will be in order.

Warning

The lmn parameter must be allocated and large enough to hold 3*number of cartesian components for the given am

Parameters

[in]	am	The angular momentum
[out]	lmn	Place to put all the lmn combinations

mirp_iterate_gaussian()

int mirp_iterate_gaussian

(

int *

lmn

)

Find the next gaussian in the ordering.

Obtain the next l, m, and n parameters of a gaussian in the internal MIRP ordering

For example, if lmn = {2, 1, 0} is input, the result will be {2, 0, 1}.

If the return value of this function is 0, the contents of lmn are not defined.

Parameters

[in,out]

lmn

The l, m, and n parameters of a gaussian basis function

Returns

Nonzero if the new lmn is a valid gaussian, 0 if it is not (i.e., we have iterated past the end of the complete set of gaussians)

mirp_normalize_shell()

void mirp_normalize_shell	(	int	am,
		int	nprim,
		int	ngeneral,
		arb_srcptr	alpha,
		arb_srcptr	coeff,
		arb_ptr	coeff_out,
		slong	working_prec
	)

Normalize a shell (double precision)

This function normalizes the contraction coefficients of the shell.

Parameters

[in]	am	The angular momentum of the shell (0 = s, 1 = p, etc)
[in]	nprim	Number of primitives in the shell
[in]	ngeneral	Number of general contractions in the shell
[in]	alpha	The exponents of the shell (length nprim)
[in]	coeff	The (unnormalized) contraction coefficients (length nprim * ngeneral)
[out]	coeff_out	Normalized contraction coefficients (length nprim * ngeneral)
[in]	working_prec	The working precision (binary digits/bits) to use in the calculation