R12Amplitudes gives the amplitudes of some linear-R12-ansatz-related terms in wave function. More...
#include <r12_amps.h>
Inheritance diagram for sc::R12Amplitudes:
Collaboration diagram for sc::R12Amplitudes:
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. More... | |
| 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. 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 linear-R12-ansatz-related terms in wave function.
The first-order wave function terms which result from linear R12 terms are: Fij(1) = Cklij ( r12 |kl> - 0.5 rabkl |ab> - 0.5 rmnkl |mn> - ramkl |am> - ra'mkl |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.
The documentation for this class was generated from the following file: