#include <mbptr12.h>
Inheritance diagram for sc::MBPT2_R12:
Public Member Functions | |
MBPT2_R12 (StateIn &) | |
MBPT2_R12 (const Ref< KeyVal > &) | |
The KeyVal constructor. | |
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. | |
Ref< GaussianBasisSet > | aux_basis () const |
LinearR12::StandardApproximation | stdapprox () const |
bool | spinadapted () const |
R12IntEvalInfo::StoreMethod | r12ints_method () const |
char * | r12ints_file () const |
double | corr_energy () |
double | r12_corr_energy () |
RefSymmSCMatrix | density () |
Returns the SO density. | |
void | obsolete () |
Marks all results as being out of date. | |
int | gradient_implemented () const |
int | value_implemented () const |
Information about the availability of values, gradients, and hessians. | |
void | print (std::ostream &o=ExEnv::out0()) const |
Print information about the object. | |
Protected Member Functions | |
void | compute () |
Recompute at least the results that have compute true and are not already computed. |
|
The KeyVal constructor.
|
|
Recompute at least the results that have compute true and are not already computed. This should only be called by Result's members. Reimplemented from sc::MBPT2. |
|
Marks all results as being out of date. Any subsequent access to results will cause Compute::compute() to be called. Reimplemented from sc::MBPT2. |
|
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::MBPT2. |