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

Capable of computing two-electron repulsion integrals. More...

#include <eri.h>

Inheritance diagram for psi::ERI:

List of all members.

Public Member Functions
	ERI (shared_ptr< BasisSet >, shared_ptr< BasisSet >, shared_ptr< BasisSet >, shared_ptr< BasisSet >, int deriv=0, double schwarz=0.0)
	Constructor. Use an IntegralFactory to create this object.
void	form_sieve ()
	Performs integral screening calculations.
void	compute_shell (int, int, int, int)
	Compute ERIs between 4 shells. Result is stored in buffer.
void	compute_shell_deriv1 (int, int, int, int)
	Compute ERI derivatives between 4 shells. Result is stored in buffer.
int	shell_is_zero (int, int, int, int)
	Determine if a shell is zero based on schwarz sieve.

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Detailed Description

Capable of computing two-electron repulsion integrals.

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

• eri.h
• libmints/eri.cc