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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