sc::R12EnergyIntermediates Class Reference
The class R12EnergyIntermediates is the front-end to R12 intermediates. More...
#include <chemistry/qc/mbptr12/mp2r12_energy.h>
Inheritance diagram for sc::R12EnergyIntermediates:
Public Types | |
| enum | IntermediateType { V =0, X =1, B =2, A =3 } |
Public Member Functions | |
| R12EnergyIntermediates (const Ref< R12IntEval > &r12eval, const R12Technology::StandardApproximation stdapp) | |
| R12EnergyIntermediates (StateIn &si) | |
| void | save_data_state (StateOut &so) |
| Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. More... | |
| Ref< R12IntEval > | r12eval () const |
| void | set_r12eval (Ref< R12IntEval > &r12eval) |
| R12Technology::StandardApproximation | stdapprox () const |
| bool | V_computed () const |
| bool | X_computed () const |
| bool | B_computed () const |
| bool | A_computed () const |
| bool | T1_cc_computed () const |
| bool | T2_cc_computed () const |
| bool | L1_cc_computed () const |
| bool | L2_cc_computed () const |
| bool | Onerdm_cc_computed () const |
| bool | Onerdm_relax_computed () const |
| const RefSCMatrix & | get_V (const SpinCase2 &spincase2) const |
| void | assign_V (const SpinCase2 &spincase2, const RefSCMatrix &V) |
| const RefSymmSCMatrix & | get_X (const SpinCase2 &spincase2) const |
| void | assign_X (const SpinCase2 &spincase2, const RefSymmSCMatrix &X) |
| const RefSymmSCMatrix & | get_B (const SpinCase2 &spincase2) const |
| void | assign_B (const SpinCase2 &spincase2, const RefSymmSCMatrix &B) |
| const RefSCMatrix & | get_A (const SpinCase2 &spincase2) const |
| void | assign_A (const SpinCase2 &spincase2, const RefSCMatrix &A) |
| const RefSCMatrix & | get_T1_cc (const SpinCase1 &spincase1) const |
| void | assign_T1_cc (const SpinCase1 &spincase1, const RefSCMatrix &T1_cc) |
| const Ref< DistArray4 > & | get_T2_cc (const SpinCase2 &spincase2) const |
| void | assign_T2_cc (const SpinCase2 &spincase2, const Ref< DistArray4 > &T2_cc) |
| const RefSCMatrix & | get_L1_cc (const SpinCase1 &spincase1) const |
| void | assign_L1_cc (const SpinCase1 &spincase1, const RefSCMatrix &L1_cc) |
| const Ref< DistArray4 > & | get_L2_cc (const SpinCase2 &spincase2) const |
| void | assign_L2_cc (const SpinCase2 &spincase2, const Ref< DistArray4 > &L2_cc) |
| const RefSCMatrix & | get_1rdm_cc (const SpinCase1 &spincase1) const |
| void | assign_1rdm_cc (const SpinCase1 &spincase1, const RefSCMatrix &Onerdm_cc) |
| const RefSCMatrix & | get_1rdm_relax (const SpinCase1 &spincase1) const |
| void | assign_1rdm_relax (const SpinCase1 &spincase1, const RefSCMatrix &Onerdm_relax) |
 Public Member Functions inherited from sc::SavableState | |
| SavableState & | operator= (const SavableState &) |
| void | save_state (StateOut &) |
| Save the state of the object as specified by the StateOut object. More... | |
| void | save_object_state (StateOut &) |
| This can be used for saving state when the exact type of the object is known for both the save and the restore. More... | |
| virtual void | save_vbase_state (StateOut &) |
| Save the virtual bases for the object. More... | |
| Public Member Functions inherited from sc::DescribedClass | |
| DescribedClass (const DescribedClass &) | |
| DescribedClass & | operator= (const DescribedClass &) |
| ClassDesc * | class_desc () const MPQC__NOEXCEPT |
| This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More... | |
| const char * | class_name () const |
| Return the name of the object's exact type. | |
| int | class_version () const |
| Return the version of the class. | |
| virtual void | print (std::ostream &=ExEnv::out0()) const |
| Print the object. | |
| Ref< DescribedClass > | ref () |
| Return this object wrapped up in a Ref smart pointer. More... | |
| 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 | |
| Static Public Member Functions inherited from sc::SavableState | |
| static void | save_state (SavableState *s, StateOut &) |
| static SavableState * | restore_state (StateIn &si) |
| Restores objects saved with save_state. More... | |
| static SavableState * | key_restore_state (StateIn &si, const char *keyword) |
| Like restore_state, but keyword is used to override values while restoring. | |
| static SavableState * | dir_restore_state (StateIn &si, const char *objectname, const char *keyword=0) |
| Protected Member Functions inherited from sc::SavableState | |
| SavableState (const SavableState &) | |
| SavableState (StateIn &) | |
| Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above. More... | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
Detailed Description
The class R12EnergyIntermediates is the front-end to R12 intermediates.
Member Function Documentation
◆ save_data_state()
|
virtual |
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
This must be implemented by the derived class if the class has data.
Reimplemented from sc::SavableState.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/mbptr12/mp2r12_energy.h