GAUSSIAN Class Reference

#include <gaussian.h>

List of all members.

Public Member Functions
double	grads (double *coords, double *grads)
void	alloc (int natoms)
void	init (string infilename, int natoms, int *anumbers, string *anames, int run, int rune)
void	freemem ()
void	write_xyz_grad (double *coords, double *grad, string filename)
Public Attributes
int	CHARGE
int	MULT
int	ncpu
int	gradcalls
double	energy0
double	energy
Private Member Functions
double	get_energy_grad (string file, double *grad, int natoms)
Private Attributes
int	nscffail
int	firstrun
int	runNum
int	runend
string	outfile
string	scrdir
string	scrBaseDir
string	runName
string	runName0
string	fileloc
int	natoms
int *	anumbers
string *	anames

---

Member Function Documentation

void GAUSSIAN::alloc

(

int

natoms

)

void GAUSSIAN::freemem

(

)

double GAUSSIAN::get_energy_grad	(	string	file,
		double *	grad,
		int	natoms
	)			[private]

double GAUSSIAN::grads	(	double *	coords,
		double *	grads
	)

void GAUSSIAN::init	(	string	infilename,
		int	natoms,
		int *	anumbers,
		string *	anames,
		int	run,
		int	rune
	)

void GAUSSIAN::write_xyz_grad	(	double *	coords,
		double *	grad,
		string	filename
	)

---

Member Data Documentation

string* GAUSSIAN::anames [private]

int* GAUSSIAN::anumbers [private]

int GAUSSIAN::CHARGE

double GAUSSIAN::energy

double GAUSSIAN::energy0

string GAUSSIAN::fileloc [private]

int GAUSSIAN::firstrun [private]

int GAUSSIAN::gradcalls

int GAUSSIAN::MULT

int GAUSSIAN::natoms [private]

int GAUSSIAN::ncpu

int GAUSSIAN::nscffail [private]

string GAUSSIAN::outfile [private]

int GAUSSIAN::runend [private]

string GAUSSIAN::runName [private]

string GAUSSIAN::runName0 [private]

int GAUSSIAN::runNum [private]

string GAUSSIAN::scrBaseDir [private]

string GAUSSIAN::scrdir [private]

---

The documentation for this class was generated from the following files:

• /export/zimmerman/mjafari/ners590-project/fresh-copy/molecularGSM/GSM/gaussian.h
• /export/zimmerman/mjafari/ners590-project/fresh-copy/molecularGSM/GSM/gaussian.cpp