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

This class computes overlap integrals and soon overlap integral derivatives. Use an IntegralFactory to create this object. More...

#include <overlap.h>

Inheritance diagram for psi::OverlapInt:

List of all members.

Public Member Functions
	OverlapInt (std::vector< SphericalTransform > &, shared_ptr< BasisSet >, shared_ptr< BasisSet >, int deriv=0)
	Constructor, it assumes you are not computing derivatives by default.
void	compute_shell (int, int)
	Compute overlap between 2 shells. Result is stored in buffer.
void	compute_shell_deriv1 (int, int)
	Computes the integrals between basis function in the given shell pair.
bool	has_deriv1 ()
	Does the method provide first derivatives?
bool	has_deriv2 ()
	Does the method provide second derivatives?

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Detailed Description

This class computes overlap integrals and soon overlap integral derivatives. Use an IntegralFactory to create this object.

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

• libmints/overlap.h
• lib/libmints/overlap.cc