class rgpot::SkalaPot

Overview

DFT oracle: NWChem SCF, Skala exchange-correlation. More…

#include <SkalaPot.hpp>
 
class SkalaPot: public rgpot::Potential< SkalaPot > {
public:
    // construction
 
    SkalaPot();
    SkalaPot(const SkalaConfig& config);
    SkalaPot(const SkalaPot&);
    ~SkalaPot();
 
    // methods
 
    SkalaPot& operator=(const SkalaPot&);
    void forceImpl(const ForceInput& in, ForceOut* out) const;
    virtual PotCaps caps() const;
    const SkalaConfig& config() const;
    void setChargeMultiplicity(int charge, int multiplicity);
    bool available() const;
    void getParams(::NWChemParams::Builder out) const;
    virtual uint64_t paramsKey() const;
};

Detailed Documentation

DFT oracle: NWChem SCF, Skala exchange-correlation.

Builds an NWChemParams message (theory=dft, dft.xc=skala-1.1 by default) and evaluates through NWChemPot. No Python helper.

Methods

virtual PotCaps caps() const

Concurrency and evaluation capabilities of this potential.

Multi-threaded callers (NEB images, dimer endpoints) derive their sharing and cloning policy from this instead of hard-coded lists.

virtual uint64_t paramsKey() const

Fingerprint of the potential’s parameter set.

Mixed into the result-cache key so results never cross parameter sets. Implementations hash their config field by field (see ParamHash.hpp) plus a kernel-version salt that changes whenever the numerics change. The default (0) suits parameter-free potentials whose numerics never changed.