|PT2R12 (const Ref< KeyVal > &keyval)|
|A KeyVal constructor is used to generate a PT2R12 object from the input. |
|PT2R12 (StateIn &s)|
|void||save_data_state (StateOut &s)|
|Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. |
|Recompute at least the results that have compute true and are not already computed. |
|void||print (std::ostream &os=ExEnv::out0()) const|
|Print information about the object. |
|Returns the SO density. |
|Return 1 if the alpha density is not equal to the beta density. |
|int||value_implemented () const|
|void||set_desired_value_accuracy (double acc)|
|Set the accuracy to which the value is to be computed. |
|const Ref< R12WavefunctionWorld > &||r12world () const|
|PT2R12 is an R12 Wavefunction. |
|Ref< R12IntEval > &||get_r12eval ()|
|Marks all results as being out of date. |
|Returns the number of electrons. |
|static double||zero_occupancy ()|
PT2R12: a universal spin-free second-order R12 correction.
This constructor uses keywords of R12WavefunctionWorld, plus following list of keywords.
the Wavefunction object
the SpinFreeRDM<Two> object that provides the 2-RDM. It must be constructed from the object provided by the
if set to true, orbitals not occupied in reference will be omitted from consideration. This is useful if only geminal functions are used to treat electron correlation.
if set to true, compute 2nd-order CABS singes correction.
the other options include dyall_2/complete/CI. dyall_1 uses Fock operator as H(1); dyall_2 includes both 1- and 2-particle operator in H(1), thus more complete; 'complete' refers to the partition that all operators inducing (real and pesudo) one-partilce occ->CABS transition are taken as H(1) while the other operators are classified as H(0); CI refers to a CI diagonalization procedure to account basis incompleteness (for one state).
if set to true, include coupling between CABS and OBS virtuals; this is the preferred choice and it corresponds to the CABS singles correction without assuming EBC in single reference limit.
|int sc::PT2R12::value_implemented||(||)|| const
Reimplemented from sc::Function.