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

Obara and Saika recursion object for computing electric field gradient integrals. More...

#include <osrecur.h>

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

Public Member Functions

 ObaraSaikaTwoCenterElectricFieldGradient (int max_am1, int max_am2)
 
virtual ~ObaraSaikaTwoCenterElectricFieldGradient ()
 
double *** ex () const
 
double *** ey () const
 
double *** ez () 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::ObaraSaikaTwoCenterElectricField
 ObaraSaikaTwoCenterElectricField (int max_am1, int max_am2)
 
virtual ~ObaraSaikaTwoCenterElectricField ()
 
double *** x () const
 
double *** y () const
 
double *** z () const
 
- 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 *** 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_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 *** exx_
 
double *** eyy_
 
double *** ezz_
 
double *** exy_
 
double *** exz_
 
double *** eyz_
 
- Protected Attributes inherited from psi::ObaraSaikaTwoCenterElectricField
double *** q_
 
double *** x_
 
double *** y_
 
double *** z_
 
- Protected Attributes inherited from psi::ObaraSaikaTwoCenterVIRecursion
int max_am1_
 
int max_am2_
 
int size_
 
double *** vi_
 

Private Member Functions

 ObaraSaikaTwoCenterElectricFieldGradient ()
 
ObaraSaikaTwoCenterElectricFieldGradientoperator= (const ObaraSaikaTwoCenterElectricFieldGradient &)
 

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 electric field gradient integrals.

Constructor & Destructor Documentation

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

Member Function Documentation

void ObaraSaikaTwoCenterElectricFieldGradient::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::ObaraSaikaTwoCenterElectricField.

double*** psi::ObaraSaikaTwoCenterElectricFieldGradient::ex ( ) const
inline
double*** psi::ObaraSaikaTwoCenterElectricFieldGradient::ey ( ) const
inline
double*** psi::ObaraSaikaTwoCenterElectricFieldGradient::ez ( ) const
inline
ObaraSaikaTwoCenterElectricFieldGradient& psi::ObaraSaikaTwoCenterElectricFieldGradient::operator= ( const ObaraSaikaTwoCenterElectricFieldGradient )
private

Member Data Documentation

double*** psi::ObaraSaikaTwoCenterElectricFieldGradient::exx_
protected
double*** psi::ObaraSaikaTwoCenterElectricFieldGradient::exy_
protected
double*** psi::ObaraSaikaTwoCenterElectricFieldGradient::exz_
protected
double*** psi::ObaraSaikaTwoCenterElectricFieldGradient::eyy_
protected
double*** psi::ObaraSaikaTwoCenterElectricFieldGradient::eyz_
protected
double*** psi::ObaraSaikaTwoCenterElectricFieldGradient::ezz_
protected

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