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

sc::TaylorMolecularEnergy

Inherits sc::MolecularEnergy.


TaylorMolecularEnergy (const Ref< KeyVal > &)
TaylorMolecularEnergy (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. void print (std::ostream &=ExEnv::out0()) const
Print information about the object. void compute ()
Recompute at least the results that have compute true and are not already computed. int value_implemented () const
Information about the availability of values, gradients, and hessians. int gradient_implemented () const
int hessian_implemented () const

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.

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.

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Sun Oct 4 2020 Version 2.3.1