class rgpot::MOPACPot

Overview

class MOPACPot: public rgpot::Potential< MOPACPot > {
public:
    // structs
 
    struct Config;
    struct Impl;
 
    // construction
 
    MOPACPot();
    MOPACPot(const Config& cfg);
    MOPACPot(const MOPACPot&);
    ~MOPACPot();
 
    // methods
 
    MOPACPot& operator=(const MOPACPot&);
    void forceImpl(const ForceInput& in, ForceOut* out) const;
    virtual PotCaps caps() const;
    bool available() const;
    static bool probe_available();
    static bool abi_available();
};

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.