sc_SumMolecularEnergy man page

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_

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.

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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Info

Fri May 6 2016 Version 2.3.1 MPQC