DOKK / manpages / debian 11 / libsc-doc / sc_SumMolecularEnergy.3.en
sc::SumMolecularEnergy(3) MPQC sc::SumMolecularEnergy(3)

sc::SumMolecularEnergy

Inherits sc::MolecularEnergy.

Inherited by sc::MP2BasisExtrap.


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.


void compute ()
Recompute at least the results that have compute true and are not already computed.


int n_
Ref< MolecularEnergy > * mole_
double * coef_

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.

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.

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Sun Oct 4 2020 Version 2.3.1