QChemSF Class Reference

#include <qchemsf.h>

List of all members.

Public Member Functions
int	read_hess (double *hess)
double	calc_grads (double *coords)
double	getE (int ws)
void	getGrad (int ws, double *grad)
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 ()
void	get_grads ()
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
int	nstates
double *	grad1
double *	grad2
double *	grad3
double *	grad4
double *	E

---

Member Function Documentation

void QChemSF::alloc

(

int

natoms

)

double QChemSF::calc_grads

(

double *

coords

)

void QChemSF::freemem

(

)

double QChemSF::get_energy

(

)

[private]

void QChemSF::get_grads

(

)

[private]

double QChemSF::getE

(

int

ws

)

void QChemSF::getGrad	(	int	ws,
		double *	grad
	)

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

double QChemSF::read_grad

(

string

filename

)

[private]

int QChemSF::read_hess

(

double *

hess

)

double QChemSF::read_output

(

string

filename

)

[private]

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

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

void QChemSF::xyz_read

(

string

filename

)

[private]

void QChemSF::xyz_save

(

string

filename

)

[private]

---

Member Data Documentation

string* QChemSF::anames [private]

int* QChemSF::anumbers [private]

double* QChemSF::E [private]

double QChemSF::energy

double QChemSF::energy0

string QChemSF::fileloc [private]

int QChemSF::firstrun [private]

double* QChemSF::grad1 [private]

double* QChemSF::grad2 [private]

double* QChemSF::grad3 [private]

double* QChemSF::grad4 [private]

int QChemSF::gradcalls

string QChemSF::inpfile [private]

int QChemSF::natoms [private]

int QChemSF::ncpu

int QChemSF::nscffail [private]

int QChemSF::nstates [private]

string QChemSF::qcinfile [private]

string QChemSF::qcoutfile [private]

string QChemSF::qcoutfileh [private]

int QChemSF::runend [private]

string QChemSF::runName [private]

string QChemSF::runName0 [private]

int QChemSF::runNum [private]

string QChemSF::scrBaseDir [private]

string QChemSF::scrdir [private]

---

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

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