MPQC
2.3.1
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Public Member Functions | |
TaylorMolecularEnergy (const Ref< KeyVal > &) | |
TaylorMolecularEnergy (StateIn &) | |
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 | print (std::ostream &=ExEnv::out0()) const |
Print information about the object. | |
void | compute () |
Recompute at least the results that have compute true and are not already computed. | |
int | value_implemented () const |
Information about the availability of values, gradients, and hessians. | |
int | gradient_implemented () const |
int | hessian_implemented () const |
void sc::TaylorMolecularEnergy::compute | ( | ) | [virtual] |
Recompute at least the results that have compute true and are not already computed.
This should only be called by Result's members.
Implements sc::Compute.
void sc::TaylorMolecularEnergy::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::MolecularEnergy.
int sc::TaylorMolecularEnergy::value_implemented | ( | ) | const [virtual] |
Information about the availability of values, gradients, and hessians.
Reimplemented from sc::Function.