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

Computes dipole integrals. More...

#include <dipole.h>

Inheritance diagram for psi::DipoleInt:

List of all members.

Public Member Functions
	DipoleInt (std::vector< SphericalTransform > &, shared_ptr< BasisSet >, shared_ptr< BasisSet >, int deriv=0)
	Constructor. Do not call directly use an IntegralFactory.
virtual	~DipoleInt ()
	Virtual destructor.
void	compute_shell (int, int)
	Compute dipole between two shells, result stored in buffer_.
void	compute_shell_deriv1 (int, int)
	Compute dipole derivative between two shells, result stored in buffer_.
void	compute (std::vector< shared_ptr< SimpleMatrix > > &result)
void	compute_deriv1 (std::vector< shared_ptr< SimpleMatrix > > &result)
bool	has_deriv1 ()
	Does the method provide first derivatives?

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Detailed Description

Computes dipole integrals.

Use an IntegralFactory to create this object.

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Member Function Documentation

void DipoleInt::compute

(

std::vector< shared_ptr< SimpleMatrix > > &

result

)

[virtual]

Compute all dipole integrals and store them in an array of matrices. Order is [mu_x, mu_y, mu_].

Reimplemented from psi::OneBodyInt.

void DipoleInt::compute_deriv1

(

std::vector< shared_ptr< SimpleMatrix > > &

result

)

[virtual]

Compute all dipole derivatives and store them in an array of matrices. Order is [mu_x(Aix,Aiy,Aiz...An), mu_y..., mu_z...]

Reimplemented from psi::OneBodyInt.

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

• dipole.h
• lib/libmints/dipole.cc