sc::R12Amplitudes Class Reference

R12Amplitudes gives the amplitudes of some R12-ansatz-related terms in wave function. More...

#include <chemistry/qc/mbptr12/r12_amps.h>

Inheritance diagram for sc::R12Amplitudes:

Public Member Functions
	R12Amplitudes (const Ref< R12IntEval > &r12eval)
const RefSCMatrix &	T2 (SpinCase2 S)
const RefSCMatrix &	Fvv (SpinCase2 S)
const RefSCMatrix &	Foo (SpinCase2 S)
const RefSCMatrix &	Fov (SpinCase2 S)
const RefSCMatrix &	Fox (SpinCase2 S)
const RefSCMatrix &	Fvo (SpinCase2 S)
const RefSCMatrix &	Fxo (SpinCase2 S)
Public Member Functions inherited from sc::RefCount
size_t	identifier () const
	Return the unique identifier for this object that can be compared for different objects of different types.
int	lock_ptr () const
	Lock this object.
int	unlock_ptr () const
	Unlock this object.
void	use_locks (bool inVal)
	start and stop using locks on this object
refcount_t	nreference () const
	Return the reference count.
refcount_t	reference ()
	Increment the reference count and return the new count.
refcount_t	dereference ()
	Decrement the reference count and return the new count.
int	managed () const
	Return 1 if the object is managed. Otherwise return 0.

Additional Inherited Members
Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)
RefCount &	operator= (const RefCount &)

Detailed Description

R12Amplitudes gives the amplitudes of some R12-ansatz-related terms in wave function.

The first-order wave function terms which result from F12 terms are: F_ij⁽¹⁾ = C_kl^ij ( f₁₂ |kl> - 0.5 f_ab^kl |ab> - 0.5 f_mn^kl |mn> - f_am^kl |am> - r_a'm^kl |a'm> ) where f12 is the correlation factor, C are optimal first-order coefficients, and f are antisymmetrized integrals over f12 operator. Indices a, b are virtual MOs; m,n are occupied MOs; i, j, k, l are active occupied MOs, a' is an RI basis index.

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

• src/lib/chemistry/qc/mbptr12/r12_amps.h