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

Obara and Saika recursion object for potential integrals, and electric derivatives thereof, required in EFP. More...

#include <osrecur.h>

Public Member Functions

 ObaraSaikaTwoCenterEFPRecursion (int max_am1, int max_am2)
 
virtual ~ObaraSaikaTwoCenterEFPRecursion ()
 
double *** q () const
 Returns the potential integral 3D matrix. More...
 
double *** x () const
 
double *** y () const
 
double *** z () const
 
double *** xx () const
 
double *** yy () const
 
double *** zz () const
 
double *** xy () const
 
double *** xz () const
 
double *** yz () const
 
double *** xxx () const
 
double *** yyy () const
 
double *** zzz () const
 
double *** xxy () const
 
double *** xxz () const
 
double *** xyy () const
 
double *** yyz () const
 
double *** xzz () const
 
double *** yzz () const
 
double *** xyz () 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...
 

Protected Member Functions

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

Protected Attributes

int max_am1_
 
int max_am2_
 
int size_
 
double *** q_
 
double *** x_
 
double *** y_
 
double *** z_
 
double *** xx_
 
double *** xy_
 
double *** xz_
 
double *** yy_
 
double *** yz_
 
double *** zz_
 
double *** xxx_
 
double *** xxy_
 
double *** xxz_
 
double *** xyy_
 
double *** xyz_
 
double *** xzz_
 
double *** yyy_
 
double *** yyz_
 
double *** yzz_
 
double *** zzz_
 

Private Member Functions

 ObaraSaikaTwoCenterEFPRecursion ()
 
ObaraSaikaTwoCenterEFPRecursionoperator= (const ObaraSaikaTwoCenterEFPRecursion &)
 

Detailed Description

Obara and Saika recursion object for potential integrals, and electric derivatives thereof, required in EFP.

Constructor & Destructor Documentation

psi::ObaraSaikaTwoCenterEFPRecursion::ObaraSaikaTwoCenterEFPRecursion ( )
private
ObaraSaikaTwoCenterEFPRecursion::ObaraSaikaTwoCenterEFPRecursion ( 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.

ObaraSaikaTwoCenterEFPRecursion::~ObaraSaikaTwoCenterEFPRecursion ( )
virtual

Member Function Documentation

void ObaraSaikaTwoCenterEFPRecursion::calculate_f ( double *  F,
int  n,
double  t 
)
protected
void ObaraSaikaTwoCenterEFPRecursion::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.

ObaraSaikaTwoCenterEFPRecursion& psi::ObaraSaikaTwoCenterEFPRecursion::operator= ( const ObaraSaikaTwoCenterEFPRecursion )
private
double*** psi::ObaraSaikaTwoCenterEFPRecursion::q ( ) const
inline

Returns the potential integral 3D matrix.

double*** psi::ObaraSaikaTwoCenterEFPRecursion::x ( ) const
inline
double*** psi::ObaraSaikaTwoCenterEFPRecursion::xx ( ) const
inline
double*** psi::ObaraSaikaTwoCenterEFPRecursion::xxx ( ) const
inline
double*** psi::ObaraSaikaTwoCenterEFPRecursion::xxy ( ) const
inline
double*** psi::ObaraSaikaTwoCenterEFPRecursion::xxz ( ) const
inline
double*** psi::ObaraSaikaTwoCenterEFPRecursion::xy ( ) const
inline
double*** psi::ObaraSaikaTwoCenterEFPRecursion::xyy ( ) const
inline
double*** psi::ObaraSaikaTwoCenterEFPRecursion::xyz ( ) const
inline
double*** psi::ObaraSaikaTwoCenterEFPRecursion::xz ( ) const
inline
double*** psi::ObaraSaikaTwoCenterEFPRecursion::xzz ( ) const
inline
double*** psi::ObaraSaikaTwoCenterEFPRecursion::y ( ) const
inline
double*** psi::ObaraSaikaTwoCenterEFPRecursion::yy ( ) const
inline
double*** psi::ObaraSaikaTwoCenterEFPRecursion::yyy ( ) const
inline
double*** psi::ObaraSaikaTwoCenterEFPRecursion::yyz ( ) const
inline
double*** psi::ObaraSaikaTwoCenterEFPRecursion::yz ( ) const
inline
double*** psi::ObaraSaikaTwoCenterEFPRecursion::yzz ( ) const
inline
double*** psi::ObaraSaikaTwoCenterEFPRecursion::z ( ) const
inline
double*** psi::ObaraSaikaTwoCenterEFPRecursion::zz ( ) const
inline
double*** psi::ObaraSaikaTwoCenterEFPRecursion::zzz ( ) const
inline

Member Data Documentation

int psi::ObaraSaikaTwoCenterEFPRecursion::max_am1_
protected
int psi::ObaraSaikaTwoCenterEFPRecursion::max_am2_
protected
double*** psi::ObaraSaikaTwoCenterEFPRecursion::q_
protected
int psi::ObaraSaikaTwoCenterEFPRecursion::size_
protected
double*** psi::ObaraSaikaTwoCenterEFPRecursion::x_
protected
double*** psi::ObaraSaikaTwoCenterEFPRecursion::xx_
protected
double*** psi::ObaraSaikaTwoCenterEFPRecursion::xxx_
protected
double*** psi::ObaraSaikaTwoCenterEFPRecursion::xxy_
protected
double*** psi::ObaraSaikaTwoCenterEFPRecursion::xxz_
protected
double*** psi::ObaraSaikaTwoCenterEFPRecursion::xy_
protected
double*** psi::ObaraSaikaTwoCenterEFPRecursion::xyy_
protected
double*** psi::ObaraSaikaTwoCenterEFPRecursion::xyz_
protected
double*** psi::ObaraSaikaTwoCenterEFPRecursion::xz_
protected
double*** psi::ObaraSaikaTwoCenterEFPRecursion::xzz_
protected
double*** psi::ObaraSaikaTwoCenterEFPRecursion::y_
protected
double*** psi::ObaraSaikaTwoCenterEFPRecursion::yy_
protected
double*** psi::ObaraSaikaTwoCenterEFPRecursion::yyy_
protected
double*** psi::ObaraSaikaTwoCenterEFPRecursion::yyz_
protected
double*** psi::ObaraSaikaTwoCenterEFPRecursion::yz_
protected
double*** psi::ObaraSaikaTwoCenterEFPRecursion::yzz_
protected
double*** psi::ObaraSaikaTwoCenterEFPRecursion::z_
protected
double*** psi::ObaraSaikaTwoCenterEFPRecursion::zz_
protected
double*** psi::ObaraSaikaTwoCenterEFPRecursion::zzz_
protected

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