Psi4
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psi::CholeskyERI Class Reference

#include <cholesky.h>

Inheritance diagram for psi::CholeskyERI:
psi::Cholesky

Public Member Functions

 CholeskyERI (std::shared_ptr< TwoBodyAOInt > integral, double schwarz, double delta, size_t memory)
 
virtual ~CholeskyERI ()
 
virtual size_t N ()
 Dimension of the original square tensor, provided by the subclass. More...
 
virtual void compute_diagonal (double *target)
 Diagonal of the original square tensor, provided by the subclass. More...
 
virtual void compute_row (int row, double *target)
 Row row of the original square tensor, provided by the subclass. More...
 
- Public Member Functions inherited from psi::Cholesky
 Cholesky (double delta, size_t memory)
 
virtual ~Cholesky ()
 Destructor, resets L_. More...
 
virtual void choleskify ()
 Perform the cholesky decomposition (requires 2QN memory) More...
 
SharedMatrix L () const
 Shared pointer to decomposition (Q x N), if choleskify() called. More...
 
size_t Q () const
 Number of columns required to reach accuracy delta, if choleskify() called. More...
 
double delta () const
 Maximum Chebyshev error allowed in the decomposition. More...
 

Protected Attributes

double schwarz_
 
std::shared_ptr< BasisSetbasisset_
 
std::shared_ptr< TwoBodyAOIntintegral_
 
- Protected Attributes inherited from psi::Cholesky
double delta_
 Maximum Chebyshev error allowed in the decomposition. More...
 
size_t memory_
 Maximum memory to use, in doubles. More...
 
SharedMatrix L_
 Full L (Q x n), if choleskify() called() More...
 
size_t Q_
 Number of columns required, if choleskify() called. More...
 

Constructor & Destructor Documentation

psi::CholeskyERI::CholeskyERI ( std::shared_ptr< TwoBodyAOInt integral,
double  schwarz,
double  delta,
size_t  memory 
)
psi::CholeskyERI::~CholeskyERI ( )
virtual

Member Function Documentation

void psi::CholeskyERI::compute_diagonal ( double *  target)
virtual

Diagonal of the original square tensor, provided by the subclass.

Implements psi::Cholesky.

void psi::CholeskyERI::compute_row ( int  row,
double *  target 
)
virtual

Row row of the original square tensor, provided by the subclass.

Implements psi::Cholesky.

size_t psi::CholeskyERI::N ( )
virtual

Dimension of the original square tensor, provided by the subclass.

Implements psi::Cholesky.

Member Data Documentation

std::shared_ptr<BasisSet> psi::CholeskyERI::basisset_
protected
std::shared_ptr<TwoBodyAOInt> psi::CholeskyERI::integral_
protected
double psi::CholeskyERI::schwarz_
protected

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