charge_core.hpp

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#pragma once
 
/**
 * Core charge density from a pseudopotential.
 *
 * The core charge density ρ_core(r) for the nonlinear core correction
 * (NLCC). Only populated when has_nonlinear_core_correction is true.
 * Defined on the radial grid.
 */
 
#include <vector>
 
#include "layer_0_core/types/init.hpp"
 
namespace q3 {
 
/// Core charge density ρ_core(r) from a pseudopotential (NLCC).
struct ChargeCore {
    std::vector<Real> radial_values; // ρ_core(r) on radial grid
};
 
} // namespace q3