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

Obara and Saika recursion object for computing potential derivatives. More...

#include <osrecur.h>

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

Public Member Functions

 ObaraSaikaTwoCenterVIDerivRecursion (int max_am1, int max_am2)
 
virtual ~ObaraSaikaTwoCenterVIDerivRecursion ()
 
double *** vx () const
 
double *** vy () const
 
double *** vz () 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...
 
- Public Member Functions inherited from psi::ObaraSaikaTwoCenterVIRecursion
 ObaraSaikaTwoCenterVIRecursion (int max_am1, int max_am2)
 
virtual ~ObaraSaikaTwoCenterVIRecursion ()
 
double *** vi () const
 Returns the potential integral 3D matrix. More...
 
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_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 Attributes

double *** vx_
 
double *** vy_
 
double *** vz_
 
- Protected Attributes inherited from psi::ObaraSaikaTwoCenterVIRecursion
int max_am1_
 
int max_am2_
 
int size_
 
double *** vi_
 

Private Member Functions

 ObaraSaikaTwoCenterVIDerivRecursion ()
 
ObaraSaikaTwoCenterVIDerivRecursionoperator= (const ObaraSaikaTwoCenterVIDerivRecursion &)
 

Additional Inherited Members

- Protected Member Functions inherited from psi::ObaraSaikaTwoCenterVIRecursion
void calculate_f (double *F, int n, double t)
 

Detailed Description

Obara and Saika recursion object for computing potential derivatives.

Constructor & Destructor Documentation

psi::ObaraSaikaTwoCenterVIDerivRecursion::ObaraSaikaTwoCenterVIDerivRecursion ( )
private
ObaraSaikaTwoCenterVIDerivRecursion::ObaraSaikaTwoCenterVIDerivRecursion ( int  max_am1,
int  max_am2 
)
ObaraSaikaTwoCenterVIDerivRecursion::~ObaraSaikaTwoCenterVIDerivRecursion ( )
virtual

Member Function Documentation

void ObaraSaikaTwoCenterVIDerivRecursion::compute ( double  PA[3],
double  PB[3],
double  PC[3],
double  zeta,
int  am1,
int  am2 
)
virtual

Computes the potential integral 3D matrix using the data provided.

Reimplemented from psi::ObaraSaikaTwoCenterVIRecursion.

Reimplemented in psi::ObaraSaikaTwoCenterVIDeriv2Recursion.

ObaraSaikaTwoCenterVIDerivRecursion& psi::ObaraSaikaTwoCenterVIDerivRecursion::operator= ( const ObaraSaikaTwoCenterVIDerivRecursion )
private
double*** psi::ObaraSaikaTwoCenterVIDerivRecursion::vx ( ) const
inlinevirtual
double*** psi::ObaraSaikaTwoCenterVIDerivRecursion::vy ( ) const
inlinevirtual
double*** psi::ObaraSaikaTwoCenterVIDerivRecursion::vz ( ) const
inlinevirtual

Member Data Documentation

double*** psi::ObaraSaikaTwoCenterVIDerivRecursion::vx_
protected
double*** psi::ObaraSaikaTwoCenterVIDerivRecursion::vy_
protected
double*** psi::ObaraSaikaTwoCenterVIDerivRecursion::vz_
protected

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