sc::SumMolecularEnergy(3)

NAME
sc::SumMolecularEnergy -

SYNOPSIS

Inherits sc::MolecularEnergy'.

Inherited by sc::MP2BasisExtrap'.

  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_

Member Function Documentation

  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'.

Author

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