Utils Namespace Reference

Functions
void	normalize_string_step_direc (double **a, int nstring, int LEN)
double	step_direc_overlap (double **a, double **b, int nstring, int LEN)
void	display_matrix (double **a, int LEN)
void	eigen_decomp (double **mat, double **evecs, double *evals, int n)
void	matrix_times_matrix (double **A, double **B, double **C, int LEN)
void	display_structure_nonames (double *a, int natoms)
void	display_structure (double *a, int natoms, string *anames)
void	jacobi (float **a, int n, float d[], float **v, int *nrot)
void	eigsrt (float d[], float **v, int n)
void	S_straight_line_in_angs (double **string_angs, double *S, int nstring, int natoms)
void	subtract_arrays (double *a, double *b, double *diff, int LEN)
void	vector_outer_prod (double *vec1, double *vec2, int LEN, double **output)
void	copy_2D_array (double **pointer1, double **pointer2, int LEN1, int LEN2)
void	copy_structure (double *structure1, double *structure2, int natoms)
void	alloc_dpointer_1D (double *pointer_name, int LEN)
void	alloc_dpointer_2D (double **pointer_name, int LEN1, int LEN2)
void	alloc_dpointer_3D (double ***pointer_name, int LEN1, int LEN2, int LEN3)
void	get_rotation_matrix (double **rotMat, double *thetas)
void	Rotate_structure (double **RotMat, double *structure, int natoms)
void	Rotate_hessian (double **Rot_mat, double **hessian, int natoms)
void	Rot_around_vec (double *vec, double *structure, int natoms)
void	mwc_to_ang (double **angs, double **mwc, int nstring, int natoms, double *amasses)
void	mwc_to_ang (double *angs, double *mwc, int natoms, double *amasses)
void	ang_to_mwc (double **mwc, double **ang, int nstring, int natoms, double *amasses)
void	ang_to_mwc (double *mwc, double *ang, int natoms, double *amasses)
void	mwcgrad_to_anggrad (double **ang_grad, double **mwc_grad, int nstring, int natoms, double *amasses)
void	mwcgrad_to_anggrad (double *ang_grad, double *mwc_grad, int natoms, double *amasses)
void	anggrad_to_mwcgrad (double **mwc_grad, double **ang_grad, int nstring, int natoms, double *amasses)
void	anggrad_to_mwcgrad (double *mwc_grad, double *ang_grad, int natoms, double *amasses)
void	diagonalize3x3 (double **hmwc, double **smwc, double *w2, int ndiag)
void	projectfrommatrix3x3 (double *vector, double **hmwc)
double	randomf (double a, double b)
void	Mat_times_vec (double **d2S_1, double *dS, double *prod, int LEN)
void	normalize (double *u, int LEN)
	normalize vector
void	invertNxN (double **Mat, double **Inverse, int n)
void	ludcmp (double **a, int n, int *indx, double *d)
void	lubksb (double **a, int n, int *indx, double b[])
double	det3x3 (double A[1+3][1+3])
void	adjoint3x3 (double A[4][4], double Aadj[4][4])
double	det2x2 (double A[3][3])
void	gramschmidt (int LEN, double *v_out, double *u_in, double *v_in)
void	splineTangents (int LEN, double *x, double *y, double *y2, double *y1)
void	getSpline (int LEN, double *x, double *y, double *y2)
double	evalSpline (int LEN, double x, double *xa, double *ya, double *y2a)
void	S_from_angs (double **angs, double *S, double *masses, int LEN, int natoms)
void	Rmat_from_lincart (double **r, double *xyz, int natoms)
void	normalize_S (double *normalized_s, double *S, int LEN)
void	angs_to_mwcs (double **temparray, int nn, int natoms, double *amasses)
void	anggrads_to_mwcgrads (double **temparray, int nn, int natoms, double *amasses)
double	dotProd (double *v, double *u, int LEN)
double	vecMag (double *u, int LEN)
void	generate_Project_RT_tan (double **Proj, double *structure, double *tangent)
void	generate_Project_RT (double **Proj, double *structure)

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Function Documentation

void Utils::adjoint3x3	(	double	A[4][4],
		double	Aadj[4][4]
	)

void Utils::alloc_dpointer_1D	(	double *	pointer_name,
		int	LEN
	)

void Utils::alloc_dpointer_2D	(	double **	pointer_name,
		int	LEN1,
		int	LEN2
	)

void Utils::alloc_dpointer_3D	(	double ***	pointer_name,
		int	LEN1,
		int	LEN2,
		int	LEN3
	)

void Utils::ang_to_mwc	(	double *	mwc,
		double *	ang,
		int	natoms,
		double *	amasses
	)

void Utils::ang_to_mwc	(	double **	mwc,
		double **	ang,
		int	nstring,
		int	natoms,
		double *	amasses
	)

void Utils::anggrad_to_mwcgrad	(	double *	mwc_grad,
		double *	ang_grad,
		int	natoms,
		double *	amasses
	)

void Utils::anggrad_to_mwcgrad	(	double **	mwc_grad,
		double **	ang_grad,
		int	nstring,
		int	natoms,
		double *	amasses
	)

void Utils::anggrads_to_mwcgrads	(	double **	temparray,
		int	nn,
		int	natoms,
		double *	amasses
	)

void Utils::angs_to_mwcs	(	double **	temparray,
		int	nn,
		int	natoms,
		double *	amasses
	)

void Utils::copy_2D_array	(	double **	pointer1,
		double **	pointer2,
		int	LEN1,
		int	LEN2
	)

void Utils::copy_structure	(	double *	structure1,
		double *	structure2,
		int	natoms
	)

double Utils::det2x2

(

double

A[3][3]

)

double Utils::det3x3

(

double

A[1+3][1+3]

)

void Utils::diagonalize3x3	(	double **	hmwc,
		double **	smwc,
		double *	w2,
		int	ndiag
	)

void Utils::display_matrix	(	double **	a,
		int	LEN
	)

void Utils::display_structure	(	double *	a,
		int	natoms,
		string *	anames
	)

void Utils::display_structure_nonames	(	double *	a,
		int	natoms
	)

double Utils::dotProd	(	double *	v,
		double *	u,
		int	LEN
	)

void Utils::eigen_decomp	(	double **	mat,
		double **	evecs,
		double *	evals,
		int	n
	)

void Utils::eigsrt	(	float	d[],
		float **	v,
		int	n
	)

double Utils::evalSpline	(	int	LEN,
		double	x,
		double *	xa,
		double *	ya,
		double *	y2a
	)

void Utils::generate_Project_RT	(	double **	Proj,
		double *	structure
	)

void Utils::generate_Project_RT_tan	(	double **	Proj,
		double *	structure,
		double *	tangent
	)

void Utils::get_rotation_matrix	(	double **	rotMat,
		double *	thetas
	)

void Utils::getSpline	(	int	LEN,
		double *	x,
		double *	y,
		double *	y2
	)

void Utils::gramschmidt	(	int	LEN,
		double *	v_out,
		double *	u_in,
		double *	v_in
	)

void Utils::invertNxN	(	double **	Mat,
		double **	Inverse,
		int	n
	)

void Utils::jacobi	(	float **	a,
		int	n,
		float	d[],
		float **	v,
		int *	nrot
	)

void Utils::lubksb	(	double **	a,
		int	n,
		int *	indx,
		double	b[]
	)

void Utils::ludcmp	(	double **	a,
		int	n,
		int *	indx,
		double *	d
	)

void Utils::Mat_times_vec	(	double **	d2S_1,
		double *	dS,
		double *	prod,
		int	LEN
	)

void Utils::matrix_times_matrix	(	double **	A,
		double **	B,
		double **	C,
		int	LEN
	)

void Utils::mwc_to_ang	(	double *	angs,
		double *	mwc,
		int	natoms,
		double *	amasses
	)

void Utils::mwc_to_ang	(	double **	angs,
		double **	mwc,
		int	nstring,
		int	natoms,
		double *	amasses
	)

void Utils::mwcgrad_to_anggrad	(	double *	ang_grad,
		double *	mwc_grad,
		int	natoms,
		double *	amasses
	)

void Utils::mwcgrad_to_anggrad	(	double **	ang_grad,
		double **	mwc_grad,
		int	nstring,
		int	natoms,
		double *	amasses
	)

void Utils::normalize	(	double *	u,
		int	LEN
	)

normalize vector

void Utils::normalize_S	(	double *	normalized_s,
		double *	S,
		int	LEN
	)

void Utils::normalize_string_step_direc	(	double **	a,
		int	nstring,
		int	LEN
	)

void Utils::projectfrommatrix3x3	(	double *	vector,
		double **	hmwc
	)

double Utils::randomf	(	double	a,
		double	b
	)

void Utils::Rmat_from_lincart	(	double **	r,
		double *	xyz,
		int	natoms
	)

void Utils::Rot_around_vec	(	double *	vec,
		double *	structure,
		int	natoms
	)

void Utils::Rotate_hessian	(	double **	Rot_mat,
		double **	hessian,
		int	natoms
	)

void Utils::Rotate_structure	(	double **	RotMat,
		double *	structure,
		int	natoms
	)

void Utils::S_from_angs	(	double **	angs,
		double *	S,
		double *	masses,
		int	LEN,
		int	natoms
	)

void Utils::S_straight_line_in_angs	(	double **	string_angs,
		double *	S,
		int	nstring,
		int	natoms
	)

void Utils::splineTangents	(	int	LEN,
		double *	x,
		double *	y,
		double *	y2,
		double *	y1
	)

double Utils::step_direc_overlap	(	double **	a,
		double **	b,
		int	nstring,
		int	LEN
	)

void Utils::subtract_arrays	(	double *	a,
		double *	b,
		double *	diff,
		int	LEN
	)

double Utils::vecMag	(	double *	u,
		int	LEN
	)

void Utils::vector_outer_prod	(	double *	vec1,
		double *	vec2,
		int	LEN,
		double **	output
	)