struct rgpot::D4Config

Overview

Linked dftd4 pot (NEEDED libdftd4). More…

#include <D4Pot.hpp>
 
struct D4Config {
    // fields
 
    std::string functional = “pbe”;
    double charge = 0.0;
    bool atm = true;
};

Detailed Documentation

Linked dftd4 pot (NEEDED libdftd4).

atm is the many-body (Axilrod-Teller-Muto) term the C API names mdb. The literature D4-ATM default is on; the flag is an explicit constructor field so tests can pin both states. functional is the dftd4 method key for damping parameters (for example "pbe"). charge is the total molecular charge passed to dftd4_new_structure. Charge scaling lives inside dftd4; this wrapper does not reimplement it.

Fields

bool atm = true

many-body ATM (mdb); default on (D4-ATM).