sc_SumMolecularEnergy3
Usage
Inherits sc::MolecularEnergy.
Inherited by
sc::MP2BasisExtrap.
Public Member Functions
SumMolecularEnergy (const
Ref<
KeyVal
>
&)
SumMolecularEnergy (StateIn
&)
void save_data_state
(StateOut
&)
int hessian_implemented
()
const
void set_x
(const
RefSCVector
&)
Protected Member Functions
void compute
()
Protected Attributes
int n_
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.
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.
History
- Debian 12 (Bookworm): the text shown here
- Debian 11 (Bullseye)
- Debian 6.0 (Squeeze)