Molpro Class Reference

#include <molpro.h>

List of all members.

Public Member Functions
void	init (int nstates0, int nclosed0, int nocc0, int nelec0, int natoms0, string *anames0, double *xyz0, int NPROCS0, string basis0)
void	init_hf (int nhf_lines1, string *hf_lines1)
void	reset (double *xyz)
void	runname (string name)
int	seed ()
int	run (int n, int m)
double	getE (int n)
int	getGrad (double *grads)
int	getDVec (double *D)
void	clean_scratch ()
void	freemem ()
Public Attributes
int	nrun
Private Member Functions
int	read_E ()
Private Attributes
string	infile
string	outfile
string	scratchname
int	nhf_lines
string *	hf_lines
string	basis
int	nclosed
int	nocc
int	nelec
int	nstates
int	natoms
int	tstate
string *	anames
double *	E
double *	xyz
double *	grad
double *	dvec
int	NPROCS

---

Member Function Documentation

void Molpro::clean_scratch

(

)

void Molpro::freemem

(

)

int Molpro::getDVec

(

double *

D

)

BOHRtoANG;

double Molpro::getE

(

int

n

)

int Molpro::getGrad

(

double *

grads

)

BOHRtoANG;

void Molpro::init	(	int	nstates0,
		int	nclosed0,
		int	nocc0,
		int	nelec0,
		int	natoms0,
		string *	anames0,
		double *	xyz0,
		int	NPROCS0,
		string	basis0
	)

void Molpro::init_hf	(	int	nhf_lines1,
		string *	hf_lines1
	)

int Molpro::read_E

(

)

[private]

void Molpro::reset

(

double *

xyz

)

int Molpro::run	(	int	n,
		int	m
	)

void Molpro::runname

(

string

name

)

int Molpro::seed

(

)

---

Member Data Documentation

string* Molpro::anames [private]

string Molpro::basis [private]

double* Molpro::dvec [private]

double* Molpro::E [private]

double* Molpro::grad [private]

string* Molpro::hf_lines [private]

string Molpro::infile [private]

int Molpro::natoms [private]

int Molpro::nclosed [private]

int Molpro::nelec [private]

int Molpro::nhf_lines [private]

int Molpro::nocc [private]

int Molpro::NPROCS [private]

int Molpro::nrun

int Molpro::nstates [private]

string Molpro::outfile [private]

string Molpro::scratchname [private]

int Molpro::tstate [private]

double* Molpro::xyz [private]

---

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

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