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| sc::SumMolecularEnergy(3) | MPQC | sc::SumMolecularEnergy(3) |
NAME
sc::SumMolecularEnergySYNOPSIS
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_
Additional Inherited Members
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.
int sc::SumMolecularEnergy::gradient_implemented () const [virtual]
Reimplemented from sc::Function.int sc::SumMolecularEnergy::hessian_implemented () const [virtual]
Reimplemented from sc::MolecularEnergy.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.
void sc::SumMolecularEnergy::set_x (const RefSCVector &) [virtual]
Set and retrieve the coordinate values.Reimplemented from sc::MolecularEnergy.
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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