Gradient Class Reference

#include <grad.h>

Collaboration diagram for Gradient:

[legend]

List of all members.

Public Member Functions
int	hessian (double *H)
double	grads (double *coords, double *grad, double *Ut, int type)
void	add_force (double *coords, double *grad)
void	init (string infilename, int natoms, int *anumbers, string *anames, double *coords, int run, int rune, int ncpu, int use_knnr, int q1)
void	update_knnr ()
void	freemem ()
void	write_xyz_grad (double *coords, double *grad, string filename)
int	external_grad (double *coords, double *grads)
Public Attributes
int	knnr_active
int	always_do_exact
int	write_on
int	wrote_grad
int	xyz_grad
int	gradcalls
int	nscffail
double	V0
double	fdE
double	energy0
double	energy
int	nstates
int	wstate
int	wstate2
int	wstate3
double **	grada
double *	E
int	seedType
int	res_t
Private Member Functions
int	read_nstates ()
void	read_molpro_settings (int &nstates, int &nclosed, int &nocc, int &nelec, string &basis)
int	read_molpro_init (string *&hf_lines)
int	force_init (string ffile)
Private Attributes
int	runNum
int	runend
string	runends
string	runName
string	runName0
int	natoms
int	N3
string *	anames
int *	anumbers
int	CHARGE
int	MULT
QChem	qchem1
QChemSF	qchemsf1
GAUSSIAN	gaus1
ASE	ase1
ORCA	orca1
Molpro	mp1
int	knn_k
KNNR	knnr1
int	knnr_inited
int	nforce
int *	fa
double *	fv
double *	fk

---

Member Function Documentation

void Gradient::add_force	(	double *	coords,
		double *	grad
	)

int Gradient::external_grad	(	double *	coords,
		double *	grads
	)

int Gradient::force_init

(

string

ffile

)

[private]

void Gradient::freemem

(

)

double Gradient::grads	(	double *	coords,
		double *	grad,
		double *	Ut,
		int	type
	)

int Gradient::hessian

(

double *

H

)

void Gradient::init	(	string	infilename,
		int	natoms,
		int *	anumbers,
		string *	anames,
		double *	coords,
		int	run,
		int	rune,
		int	ncpu,
		int	use_knnr,
		int	q1
	)

int Gradient::read_molpro_init

(

string *&

hf_lines

)

[private]

void Gradient::read_molpro_settings	(	int &	nstates,
		int &	nclosed,
		int &	nocc,
		int &	nelec,
		string &	basis
	)			[private]

int Gradient::read_nstates

(

)

[private]

void Gradient::update_knnr

(

)

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

---

Member Data Documentation

int Gradient::always_do_exact

string* Gradient::anames [private]

int* Gradient::anumbers [private]

ASE Gradient::ase1 [private]

int Gradient::CHARGE [private]

double* Gradient::E

double Gradient::energy

double Gradient::energy0

int* Gradient::fa [private]

double Gradient::fdE

double* Gradient::fk [private]

double* Gradient::fv [private]

GAUSSIAN Gradient::gaus1 [private]

double** Gradient::grada

int Gradient::gradcalls

int Gradient::knn_k [private]

KNNR Gradient::knnr1 [private]

int Gradient::knnr_active

int Gradient::knnr_inited [private]

Molpro Gradient::mp1 [private]

int Gradient::MULT [private]

int Gradient::N3 [private]

int Gradient::natoms [private]

int Gradient::nforce [private]

int Gradient::nscffail

int Gradient::nstates

ORCA Gradient::orca1 [private]

QChem Gradient::qchem1 [private]

QChemSF Gradient::qchemsf1 [private]

int Gradient::res_t

int Gradient::runend [private]

string Gradient::runends [private]

string Gradient::runName [private]

string Gradient::runName0 [private]

int Gradient::runNum [private]

int Gradient::seedType

double Gradient::V0

int Gradient::write_on

int Gradient::wrote_grad

int Gradient::wstate

int Gradient::wstate2

int Gradient::wstate3

int Gradient::xyz_grad

---

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

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