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_

Additional Inherited Members¶

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.