Psi4
Classes | Namespaces | Macros
integral.h File Reference
#include "psi4/pragma.h"
#include <memory>
#include <vector>
#include "onebody.h"
#include "twobody.h"

Go to the source code of this file.

Classes

class  psi::SphericalTransformComponent
 
class  psi::SphericalTransform
 
class  psi::ISphericalTransform
 This describes a solid harmonic to Cartesian transformation. More...
 
class  psi::SphericalTransformIter
 
class  psi::AOIntegralsIterator
 
struct  psi::AOIntegralsIterator::Integral
 
class  psi::AOShellCombinationsIterator
 
struct  psi::AOShellCombinationsIterator::ShellQuartet
 
class  psi::SOShellCombinationsIterator
 
struct  psi::SOShellCombinationsIterator::ShellQuartet
 
class  psi::SO_PQ_Iterator
 
struct  psi::SO_PQ_Iterator::PQ_Pair
 
class  psi::SO_RS_Iterator
 
struct  psi::SO_RS_Iterator::RS_Pair
 
class  psi::IntegralFactory
 

Namespaces

 psi
 This is all defined in python.cc initialize.
 

Macros

#define INT_NCART(am)   ((am >= 0) ? ((((am) + 2) * ((am) + 1)) >> 1) : 0)
 
#define INT_NPURE(am)   (2 * (am) + 1)
 
#define INT_NFUNC(pu, am)   ((pu) ? INT_NPURE(am) : INT_NCART(am))
 
#define INT_CARTINDEX(am, i, j)   (((i) == (am)) ? 0 : (((((am) - (i) + 1) * ((am) - (i))) >> 1) + (am) - (i) - (j)))
 
#define INT_ICART(a, b, c)   (((((((a) + (b) + (c) + 1) << 1) - (a)) * ((a) + 1)) >> 1) - (b)-1)
 
#define INT_IPURE(l, m)   ((l) + (m))
 

Macro Definition Documentation

#define INT_CARTINDEX (   am,
  i,
 
)    (((i) == (am)) ? 0 : (((((am) - (i) + 1) * ((am) - (i))) >> 1) + (am) - (i) - (j)))

Computes offset index for cartesian function.

#define INT_ICART (   a,
  b,
 
)    (((((((a) + (b) + (c) + 1) << 1) - (a)) * ((a) + 1)) >> 1) - (b)-1)

Given a, b, and c compute a cartesian offset.

#define INT_IPURE (   l,
 
)    ((l) + (m))

Given l and m compute a pure function offset.

#define INT_NCART (   am)    ((am >= 0) ? ((((am) + 2) * ((am) + 1)) >> 1) : 0)
#define INT_NFUNC (   pu,
  am 
)    ((pu) ? INT_NPURE(am) : INT_NCART(am))

Gives the number of functions for an angular momentum based on pu.

#define INT_NPURE (   am)    (2 * (am) + 1)