NAME

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

SYNOPSIS

#include <r12_amps.h>

Inherits sc::RefCount.

Public Member Functions

R12Amplitudes (const RefSCMatrix &T2_aa, const RefSCMatrix &T2_ab, const RefSCMatrix &Rvv_aa, const RefSCMatrix &Rvv_ab, const RefSCMatrix &Roo_aa, const RefSCMatrix &Roo_ab, const RefSCMatrix &Rvo_aa, const RefSCMatrix &Rvo_ab, const RefSCMatrix &Rxo_aa, const RefSCMatrix &Rxo_ab)
const RefSCMatrix T2_aa () const
const RefSCMatrix T2_ab () const
const RefSCMatrix Rvv_aa () const
const RefSCMatrix Rvv_ab () const
const RefSCMatrix Roo_aa () const
const RefSCMatrix Roo_ab () const
const RefSCMatrix Rvo_aa () const
const RefSCMatrix Rvo_ab () const
const RefSCMatrix Rxo_aa () const
const RefSCMatrix Rxo_ab () const

Public Member Functions inherited from sc::RefCount
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. int managed () const
Return 1 if the object is managed. Otherwise return 0.

Public Member Functions inherited from sc::Identity
Identifier identifier ()
Return the Identifier for this argument.

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 linear-R12-ansatz-related terms in wave function.

The first-order wave function terms which result from linear R12 terms are: Fij (1) = Ckl ij ( r12 |kl> - 0.5 rab kl |ab> - 0.5 rmn kl |mn> - ram kl |am> - ra'm kl |a'm> ) where C are optimal first-order coefficients and r are antisymmetrized integrals over r12 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.

Author

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