Public Member Functions | |
SumMolecularEnergy (const Ref< KeyVal > &) | |
SumMolecularEnergy (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. | |
int | value_implemented () const |
Information about the availability of values, gradients, and hessians. | |
int | gradient_implemented () const |
int | hessian_implemented () const |
void | set_x (const RefSCVector &) |
Set and retrieve the coordinate values. | |
Protected Member Functions | |
void | compute () |
Recompute at least the results that have compute true and are not already computed. | |
Protected Attributes | |
int | n_ |
Ref< MolecularEnergy > * | mole_ |
double * | coef_ |
void sc::SumMolecularEnergy::compute | ( | ) | [protected, 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.
Reimplemented in sc::MP2BasisExtrap.
void sc::SumMolecularEnergy::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.
Reimplemented in sc::MP2BasisExtrap.
int sc::SumMolecularEnergy::value_implemented | ( | ) | const [virtual] |
Information about the availability of values, gradients, and hessians.
Reimplemented from sc::Function.