Eckart Namespace Reference

Functions
void	centroid_to_origin (double *structure, int natoms)
double	d2grad (double *grad, double *initial, double *final, int natoms)
void	d2hessian (double **hess, double *initial, double *final, int natoms)
void	Eckart_align (double *xyzreact, double *xyzprod, double tol, double *total_thetas, int max_iter, double *masses, int natoms)
void	Eckart_align (double *xyzreact, double *xyzprod, double *masses, int natoms)
void	Eckart_align (double *xyzreact, double *xyzprod, double tol, double *total_thetas, int max_iter, double *masses, int natoms, double rfrac)
void	Eckart_align (double *xyzreact, double *xyzprod, double *masses, int natoms, double rfrac)
void	Eckart_align_string (double **angs, int nstring, double *masses, int natoms)
void	Eckart_align_with_grads (double *anchor_struct, double *structure, double *grad, double **rot_mat, double *masses, int natoms)
void	Eckart_align_string_and_gradients (double **angs, double **ang_gradients, int nstring, double *masses, int natoms)

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Function Documentation

void Eckart::centroid_to_origin	(	double *	structure,
		int	natoms
	)

double Eckart::d2grad	(	double *	grad,
		double *	initial,
		double *	final,
		int	natoms
	)

void Eckart::d2hessian	(	double **	hess,
		double *	initial,
		double *	final,
		int	natoms
	)

void Eckart::Eckart_align	(	double *	xyzreact,
		double *	xyzprod,
		double *	masses,
		int	natoms,
		double	rfrac
	)

void Eckart::Eckart_align	(	double *	xyzreact,
		double *	xyzprod,
		double	tol,
		double *	total_thetas,
		int	max_iter,
		double *	masses,
		int	natoms,
		double	rfrac
	)

void Eckart::Eckart_align	(	double *	xyzreact,
		double *	xyzprod,
		double *	masses,
		int	natoms
	)

void Eckart::Eckart_align	(	double *	xyzreact,
		double *	xyzprod,
		double	tol,
		double *	total_thetas,
		int	max_iter,
		double *	masses,
		int	natoms
	)

void Eckart::Eckart_align_string	(	double **	angs,
		int	nstring,
		double *	masses,
		int	natoms
	)

void Eckart::Eckart_align_string_and_gradients	(	double **	angs,
		double **	ang_gradients,
		int	nstring,
		double *	masses,
		int	natoms
	)

void Eckart::Eckart_align_with_grads	(	double *	anchor_struct,
		double *	structure,
		double *	grad,
		double **	rot_mat,
		double *	masses,
		int	natoms
	)