contributions.hpp

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#pragma once
 
/**
 * PseudopotentialForceContributions — per-contribution force vectors
 * returned by the pseudopotential force calculator.
 *
 * Separates local, nonlocal, core-correction, and augmentation
 * (ultrasoft) contributions for analysis and debugging.
 */
 
#include <vector>
 
#include "layer_0_core/types/init.hpp"
 
namespace q3 {
 
struct PseudopotentialForceContributions {
    std::vector<Vector3D> local;
    std::vector<Vector3D> nonlocal;
    std::vector<Vector3D> core_correction;
    std::vector<Vector3D> augmentation;
    std::vector<Vector3D> hubbard;
};
 
} // namespace q3