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::natoms [private]
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:
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