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
 Rotate a set of vectors around an arbitrary axis Vectors are rows of input matrix.
 

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)