Psi4
Public Member Functions | Protected Member Functions | Protected Attributes | Private Member Functions | List of all members
psi::ObaraSaikaTwoCenterVIRecursion Class Reference

Obara and Saika recursion object for potential integrals. More...

#include <osrecur.h>

Inheritance diagram for psi::ObaraSaikaTwoCenterVIRecursion:
psi::ObaraSaikaTwoCenterElectricField psi::ObaraSaikaTwoCenterVIDerivRecursion psi::ObaraSaikaTwoCenterElectricFieldGradient psi::ObaraSaikaTwoCenterVIDeriv2Recursion

Public Member Functions

 ObaraSaikaTwoCenterVIRecursion (int max_am1, int max_am2)
 
virtual ~ObaraSaikaTwoCenterVIRecursion ()
 
double *** vi () const
 Returns the potential integral 3D matrix. More...
 
virtual double *** vx () const
 
virtual double *** vy () const
 
virtual double *** vz () const
 
virtual double *** vxx () const
 
virtual double *** vxy () const
 
virtual double *** vxz () const
 
virtual double *** vyy () const
 
virtual double *** vyz () const
 
virtual double *** vzz () const
 
virtual void compute (double PA[3], double PB[3], double PC[3], double zeta, int am1, int am2)
 Computes the potential integral 3D matrix using the data provided. More...
 
virtual void compute_erf (double PA[3], double PB[3], double PC[3], double zeta, int am1, int am2, double zetam)
 Computes the Ewald potential integral with modified zeta -> zetam 3D matrix using the data provided. More...
 

Protected Member Functions

void calculate_f (double *F, int n, double t)
 

Protected Attributes

int max_am1_
 
int max_am2_
 
int size_
 
double *** vi_
 

Private Member Functions

 ObaraSaikaTwoCenterVIRecursion ()
 
ObaraSaikaTwoCenterVIRecursionoperator= (const ObaraSaikaTwoCenterVIRecursion &)
 

Detailed Description

Obara and Saika recursion object for potential integrals.

Constructor & Destructor Documentation

psi::ObaraSaikaTwoCenterVIRecursion::ObaraSaikaTwoCenterVIRecursion ( )
private
ObaraSaikaTwoCenterVIRecursion::ObaraSaikaTwoCenterVIRecursion ( int  max_am1,
int  max_am2 
)

Constructor, max_am1 and max_am2 are the max angular momentum on center 1 and 2. Needed to allocate enough memory.

ObaraSaikaTwoCenterVIRecursion::~ObaraSaikaTwoCenterVIRecursion ( )
virtual

Member Function Documentation

void ObaraSaikaTwoCenterVIRecursion::calculate_f ( double *  F,
int  n,
double  t 
)
protected
void ObaraSaikaTwoCenterVIRecursion::compute ( double  PA[3],
double  PB[3],
double  PC[3],
double  zeta,
int  am1,
int  am2 
)
virtual
void ObaraSaikaTwoCenterVIRecursion::compute_erf ( double  PA[3],
double  PB[3],
double  PC[3],
double  zeta,
int  am1,
int  am2,
double  zetam 
)
virtual

Computes the Ewald potential integral with modified zeta -> zetam 3D matrix using the data provided.

ObaraSaikaTwoCenterVIRecursion& psi::ObaraSaikaTwoCenterVIRecursion::operator= ( const ObaraSaikaTwoCenterVIRecursion )
private
double*** psi::ObaraSaikaTwoCenterVIRecursion::vi ( ) const
inline

Returns the potential integral 3D matrix.

virtual double*** psi::ObaraSaikaTwoCenterVIRecursion::vx ( ) const
inlinevirtual
virtual double*** psi::ObaraSaikaTwoCenterVIRecursion::vxx ( ) const
inlinevirtual
virtual double*** psi::ObaraSaikaTwoCenterVIRecursion::vxy ( ) const
inlinevirtual
virtual double*** psi::ObaraSaikaTwoCenterVIRecursion::vxz ( ) const
inlinevirtual
virtual double*** psi::ObaraSaikaTwoCenterVIRecursion::vy ( ) const
inlinevirtual
virtual double*** psi::ObaraSaikaTwoCenterVIRecursion::vyy ( ) const
inlinevirtual
virtual double*** psi::ObaraSaikaTwoCenterVIRecursion::vyz ( ) const
inlinevirtual
virtual double*** psi::ObaraSaikaTwoCenterVIRecursion::vz ( ) const
inlinevirtual
virtual double*** psi::ObaraSaikaTwoCenterVIRecursion::vzz ( ) const
inlinevirtual

Member Data Documentation

int psi::ObaraSaikaTwoCenterVIRecursion::max_am1_
protected
int psi::ObaraSaikaTwoCenterVIRecursion::max_am2_
protected
int psi::ObaraSaikaTwoCenterVIRecursion::size_
protected
double*** psi::ObaraSaikaTwoCenterVIRecursion::vi_
protected

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