#include <mp2r12_energy.h>
Inheritance diagram for sc::MP2R12Energy:
Public Member Functions | |
MP2R12Energy (StateIn &) | |
MP2R12Energy (Ref< R12IntEval > &r12eval, LinearR12::StandardApproximation stdapp, int debug) | |
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. | |
void | obsolete () |
void | print (std::ostream &o=ExEnv::out0()) const |
Print the object. | |
void | print_pair_energies (bool spinadapted, std::ostream &so=ExEnv::out0()) |
Ref< R12IntEval > | r12eval () const |
LinearR12::StandardApproximation | stdapp () const |
void | set_debug (int debug) |
int | get_debug () const |
RefSCDimension | dim_aa () const |
RefSCDimension | dim_ab () const |
RefSCDimension | dim_s () const |
RefSCDimension | dim_t () const |
void | compute () |
RefSCVector | emp2_aa () const |
RefSCVector | emp2_ab () const |
RefSCVector | er12_aa () const |
RefSCVector | er12_ab () const |
RefSCVector | emp2r12_aa () const |
RefSCVector | emp2r12_ab () const |
double | energy () |
Total MP2-R12 correlation energy. |
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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.
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