#include <r12int_eval.h>
Inheritance 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. | |
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. | |
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 |
This class is used by all Wavefunction classes that implement linear R12 methods.
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 | |||
) |
Constructs R12IntEval.
If follow_ks_ebcfree is true then follow formalism of Klopper and Samson to compute EBC-free MP2-R12 energy.
void sc::R12IntEval::save_data_state | ( | StateOut & | ) | [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.