charge_atomic.hpp

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#pragma once
 
/**
 * Atomic charge density from a pseudopotential.
 *
 * The pseudo-atomic charge density ρ_at(r) used for initial
 * charge density construction. Defined on the radial grid.
 */
 
#include <vector>
 
#include "layer_0_core/types/init.hpp"
 
namespace q3 {
 
/// Atomic charge density ρ_at(r) from a pseudopotential.
struct ChargeAtomic {
    std::vector<Real> radial_values; // ρ_at(r) on radial grid
};
 
} // namespace q3