Psi4
Classes | Namespaces | Macros | Variables
wavefunction.h File Reference
#include "typedefs.h"
#include "psi4/libpsi4util/exception.h"
#include "psi4/libmints/dimension.h"
#include <stddef.h>
#include <vector>
#include <memory>
#include <map>

Go to the source code of this file.

Classes

class  psi::Wavefunction
 Simple wavefunction base class. More...
 

Namespaces

 psi
 This is all defined in python.cc initialize.
 

Macros

#define MAX_IOFF   30000
 
#define MAX_DF   500
 
#define MAX_BC   20
 
#define MAX_FAC   100
 
#define EXPLICIT_IOFF(i)   ( (i) * ((i) + 1) / 2 )
 
#define INDEX2(i, j)   ( (i) >= (j) ? EXPLICIT_IOFF(i) + (j) : EXPLICIT_IOFF(j) + (i) )
 
#define INDEX4(i, j, k, l)   ( INDEX2( INDEX2((i), (j)), INDEX2((k), (l)) ) )
 

Variables

size_t ioff [MAX_IOFF]
 
double df [MAX_DF]
 
double bc [MAX_BC][MAX_BC]
 
double fac [MAX_FAC]
 

Macro Definition Documentation

#define EXPLICIT_IOFF (   i)    ( (i) * ((i) + 1) / 2 )
#define INDEX2 (   i,
 
)    ( (i) >= (j) ? EXPLICIT_IOFF(i) + (j) : EXPLICIT_IOFF(j) + (i) )
#define INDEX4 (   i,
  j,
  k,
 
)    ( INDEX2( INDEX2((i), (j)), INDEX2((k), (l)) ) )
#define MAX_BC   20
#define MAX_DF   500
#define MAX_FAC   100
#define MAX_IOFF   30000

Variable Documentation

double bc[MAX_BC][MAX_BC]
double df[MAX_DF]
double fac[MAX_FAC]
size_t ioff[MAX_IOFF]