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. More...
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
void	unmanage ()
	Turn off the reference counting mechanism for this object. More...

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.

---

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

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