QChem Class Reference

List of all members.

Public Member Functions
int	read_hess (double *hess)
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	read_output (string filename)
double	read_grad (string filename)
void	xyz_read (string filename)
void	xyz_save (string filename)
double	get_energy (string filename)
int	scangradient (string file, double *grad, int natoms)
Private Attributes
int	nscffail
int	firstrun
int	runNum
int	runend
string	qcinfile
string	inpfile
string	qcoutfile
string	qcoutfileh
string	scrdir
string	scrBaseDir
string	runName
string	runName0
string	fileloc
int	natoms
int *	anumbers
string *	anames

---

Member Function Documentation

void QChem::alloc

(

int

natoms

)

void QChem::freemem

(

)

double QChem::get_energy

(

string

filename

)

[private]

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

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

double QChem::read_grad

(

string

filename

)

[private]

int QChem::read_hess

(

double *

hess

)

double QChem::read_output

(

string

filename

)

[private]

int QChem::scangradient	(	string	file,
		double *	grad,
		int	natoms
	)			[private]

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

void QChem::xyz_read

(

string

filename

)

[private]

void QChem::xyz_save

(

string

filename

)

[private]

---

Member Data Documentation

string* QChem::anames [private]

int* QChem::anumbers [private]

double QChem::energy

double QChem::energy0

string QChem::fileloc [private]

int QChem::firstrun [private]

int QChem::gradcalls

string QChem::inpfile [private]

int QChem::natoms [private]

int QChem::ncpu

int QChem::nscffail [private]

string QChem::qcinfile [private]

string QChem::qcoutfile [private]

string QChem::qcoutfileh [private]

int QChem::runend [private]

string QChem::runName [private]

string QChem::runName0 [private]

int QChem::runNum [private]

string QChem::scrBaseDir [private]

string QChem::scrdir [private]

---

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

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