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sc::R12Amplitudes(3) MPQC sc::R12Amplitudes(3) 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 Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::R12Amplitudes(3)
NAME | SYNOPSIS | Detailed Description | Author
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