class rgpot::MetatomicPot

Overview

class MetatomicPot: public rgpot::Potential< MetatomicPot > {
public:
    // construction
 
    MetatomicPot(const MetatomicConfig& config);
    MetatomicPot(const MetatomicPot&);
    ~MetatomicPot();
 
    // methods
 
    MetatomicPot& operator=(const MetatomicPot&);
    void forceImpl(const ForceInput& in, ForceOut* out) const;
    void forceBatchImpl(const ForceBatch& batch) const;
    void setChargeSpin(int charge, int spin);
    virtual PotCaps caps() const;
};

Detailed Documentation

Methods

void forceBatchImpl(const ForceBatch& batch) const

One model forward over the batch when no orientation average is on. Rotations stay on the per-system path, which owns that average.

virtual PotCaps caps() const

Internal mutex serializes the torch session, so a shared instance is safe; multi-image callers still prefer clones for throughput.