class rgpot::EMTPot

Overview

class EMTPot: public rgpot::Potential< EMTPot > {
public:
    // construction
 
    EMTPot();
    EMTPot(const EMTConfig& config);
    EMTPot(const EMTPot&);
    ~EMTPot();
 
    // methods
 
    EMTPot& operator=(const EMTPot&);
    const EMTConfig& config() const;
    virtual PotCaps caps() const;
    virtual uint64_t paramsKey() const;
    void forceImpl(const ForceInput& in, ForceOut* out) const;
};

Detailed Documentation

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.