ORCA Class Reference

#include <orca.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	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 ORCA::alloc

(

int

natoms

)

void ORCA::freemem

(

)

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

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

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

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

---

Member Data Documentation

string* ORCA::anames [private]

int* ORCA::anumbers [private]

double ORCA::energy

double ORCA::energy0

string ORCA::fileloc [private]

int ORCA::firstrun [private]

int ORCA::gradcalls

int ORCA::natoms [private]

int ORCA::ncpu

int ORCA::nscffail [private]

string ORCA::outfile [private]

int ORCA::runend [private]

string ORCA::runName [private]

string ORCA::runName0 [private]

int ORCA::runNum [private]

string ORCA::scrBaseDir [private]

string ORCA::scrdir [private]

---

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

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