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

#include <potential.h>

Inheritance diagram for psi::PotentialSOInt:
psi::OneBodySOInt

Public Member Functions

 PotentialSOInt (const std::shared_ptr< OneBodyAOInt > &, const std::shared_ptr< IntegralFactory > &)
 
 PotentialSOInt (const std::shared_ptr< OneBodyAOInt > &, const IntegralFactory *)
 
void compute_deriv1 (std::vector< SharedMatrix > result, const CdSalcList &cdsalcs)
 
- Public Member Functions inherited from psi::OneBodySOInt
 OneBodySOInt (const std::shared_ptr< OneBodyAOInt > &, const std::shared_ptr< IntegralFactory > &)
 
 OneBodySOInt (const std::shared_ptr< OneBodyAOInt > &, const IntegralFactory *)
 
virtual ~OneBodySOInt ()
 
std::shared_ptr< SOBasisSetbasis () const
 
std::shared_ptr< SOBasisSetbasis1 () const
 
std::shared_ptr< SOBasisSetbasis2 () const
 
std::shared_ptr< OneBodyAOIntob () const
 
virtual void compute (SharedMatrix result)
 
virtual void compute (std::vector< SharedMatrix > results)
 

Private Attributes

int natom_
 

Additional Inherited Members

- Protected Member Functions inherited from psi::OneBodySOInt
void common_init ()
 
- Protected Attributes inherited from psi::OneBodySOInt
std::shared_ptr< OneBodyAOIntob_
 
const IntegralFactoryintegral_
 
int deriv_
 
std::shared_ptr< SOBasisSetb1_
 
std::shared_ptr< SOBasisSetb2_
 

Constructor & Destructor Documentation

PotentialSOInt::PotentialSOInt ( const std::shared_ptr< OneBodyAOInt > &  aoint,
const std::shared_ptr< IntegralFactory > &  fact 
)
PotentialSOInt::PotentialSOInt ( const std::shared_ptr< OneBodyAOInt > &  aoint,
const IntegralFactory fact 
)

Member Function Documentation

void PotentialSOInt::compute_deriv1 ( std::vector< SharedMatrix result,
const CdSalcList cdsalcs 
)
virtual

Computes one-electron integral derivative matrices. Specifically handles CdSalc SO potential integral derivatives.

Parameters
resultWhere the integral derivatives are going.
cdsalcsThe Cartesian displacement SALCs that you are interested in.

Reimplemented from psi::OneBodySOInt.

Member Data Documentation

int psi::PotentialSOInt::natom_
private

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