psi::QuadrupoleInt Class Reference
[libmints: Integral library]

Computes quadrupole integrals. At last check this may not be working. Use an IntegralFactory to create this object. More...

#include <quadrupole.h>

Inheritance diagram for psi::QuadrupoleInt:

List of all members.

Public Member Functions
	QuadrupoleInt (std::vector< SphericalTransform > &, shared_ptr< BasisSet >, shared_ptr< BasisSet >)
void	compute_shell (int, int)
	Compute the integrals between basis function in the given shell pair.
void	compute (std::vector< shared_ptr< Matrix > > &result)
void	compute (std::vector< shared_ptr< SimpleMatrix > > &result)
	Computes all integrals and stores them in result by default this method throws.
virtual void	spherical_transform (shared_ptr< GaussianShell >, shared_ptr< GaussianShell >)

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Detailed Description

Computes quadrupole integrals. At last check this may not be working. Use an IntegralFactory to create this object.

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Member Function Documentation

void QuadrupoleInt::compute

(

std::vector< shared_ptr< Matrix > > &

result

)

[virtual]

Computes all quadrupole integrals (Qxx, Qxy, Qxz, Qyy, Qyz, Qzz) result must be an array of enough size to contain it.

Reimplemented from psi::OneBodyInt.

void QuadrupoleInt::spherical_transform	(	shared_ptr< GaussianShell >	s1,
		shared_ptr< GaussianShell >	s2
	)			[virtual]

Transform Cartesian integrals to spherical harmonic ones. Reads from buffer_ and stores results back in buffer_.

Reimplemented from psi::OneBodyInt.

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

• quadrupole.h
• quadrupole.cc