struct rgpot::D3Config

Overview

Linked s-dftd3 pot (NEEDED libs-dftd3). More…

#include <D3Pot.hpp>
 
struct D3Config {
    // fields
 
    D3Damping damping = D3Damping::BJ;
    std::string functional = “pbe”;
    bool atm = true;
};

Detailed Documentation

Linked s-dftd3 pot (NEEDED libs-dftd3).

atm is the Axilrod-Teller-Muto E(3) three-body term. The literature D3-ATM default is on; the flag is an explicit constructor field so tests can pin both states. functional is the s-dftd3 method key for C6 parameters (for example "pbe").

Fields

bool atm = true

Axilrod-Teller-Muto E(3); default on (D3-ATM).