R12IntEval is the top-level class which computes intermediates occuring in linear R12 theories. More...
#include <r12int_eval.h>
Inheritance diagram for sc::R12IntEval:
Collaboration diagram for sc::R12IntEval:
Public Member Functions | |
| R12IntEval (StateIn &) | |
| R12IntEval (const Ref< R12IntEvalInfo > &info, bool gbc=true, bool ebc=true, LinearR12::ABSMethod abs_method=LinearR12::ABS_CABSPlus, LinearR12::StandardApproximation stdapprox=LinearR12::StdApprox_Ap, bool follow_ks_ebcfree=false) | |
| Constructs R12IntEval. More... | |
| void | save_data_state (StateOut &) |
| Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. More... | |
| virtual void | obsolete () |
| void | include_mp1 (bool include_mp1) |
| void | set_debug (int debug) |
| void | set_dynamic (bool dynamic) |
| void | set_print_percent (double print_percent) |
| void | set_memory (size_t nbytes) |
| const bool | gbc () const |
| const bool | ebc () const |
| const LinearR12::StandardApproximation | stdapprox () const |
| bool | follow_ks_ebcfree () const |
| Ref< R12IntEvalInfo > | r12info () const |
| RefSCDimension | dim_oo_aa () const |
| RefSCDimension | dim_oo_ab () const |
| RefSCDimension | dim_oo_s () const |
| RefSCDimension | dim_oo_t () const |
| RefSCDimension | dim_vv_aa () const |
| RefSCDimension | dim_vv_ab () const |
| virtual void | compute () |
| This function causes the intermediate matrices to be computed. | |
| RefSCMatrix | V_aa () |
| Returns alpha-alpha block of the V intermediate matrix. | |
| RefSCMatrix | X_aa () |
| Returns alpha-alpha block of the X intermediate matrix. | |
| RefSymmSCMatrix | B_aa () |
| Returns alpha-alpha block of the B intermediate matrix. | |
| RefSCMatrix | A_aa () |
| Returns alpha-alpha block of the A intermediate matrix. Returns 0 if EBC is assumed. | |
| RefSCMatrix | Ac_aa () |
| Returns alpha-alpha block of the A intermediate matrix. Returns 0 if EBC is assumed. | |
| RefSCMatrix | T2_aa () |
| Returns alpha-alpha block of the MP2 T2 matrix. Returns 0 if EBC is assumed. | |
| RefSCMatrix | V_ab () |
| Returns alpha-beta block of the V intermediate matrix. | |
| RefSCMatrix | X_ab () |
| Returns alpha-beta block of the X intermediate matrix. | |
| RefSymmSCMatrix | B_ab () |
| Returns alpha-beta block of the B intermediate matrix. | |
| RefSCMatrix | A_ab () |
| Returns alpha-beta block of the A intermediate matrix. Returns 0 if EBC is assumed. | |
| RefSCMatrix | Ac_ab () |
| Returns alpha-beta block of the A intermediate matrix. Returns 0 if EBC is assumed. | |
| RefSCMatrix | T2_ab () |
| Returns alpha-beta block of the MP2 T2 matrix. Returns 0 if EBC is assumed. | |
| RefSCVector | emp2_aa () |
| Returns alpha-alpha MP2 pair energies. | |
| RefSCVector | emp2_ab () |
| Returns alpha-beta MP2 pair energies. | |
| Ref< R12Amplitudes > | amps () |
| Returns amplitudes of pair correlation functions. | |
| RefDiagSCMatrix | evals () const |
 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 throw () |
| 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. | |
| 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 | |
| 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
R12IntEval is the top-level class which computes intermediates occuring in linear R12 theories.
This class is used by all Wavefunction classes that implement linear R12 methods.
Constructor & Destructor Documentation
◆ R12IntEval()
| sc::R12IntEval::R12IntEval | ( | const Ref< R12IntEvalInfo > & | info, |
| bool | gbc = true, |
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| bool | ebc = true, |
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| LinearR12::ABSMethod | abs_method = LinearR12::ABS_CABSPlus, |
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| LinearR12::StandardApproximation | stdapprox = LinearR12::StdApprox_Ap, |
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| bool | follow_ks_ebcfree = false |
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| ) |
Constructs R12IntEval.
If follow_ks_ebcfree is true then follow formalism of Klopper and Samson to compute EBC-free MP2-R12 energy.
Member Function Documentation
◆ save_data_state()
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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: