wavefunction_atomic.hpp

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#pragma once
 
/**
 * Atomic wavefunction from a pseudopotential.
 *
 * The pseudo-atomic wavefunctions χ_i(r) used for initial
 * wavefunction construction and charge density generation.
 */
 
#include <string>
#include <vector>
 
#include "layer_0_core/types/init.hpp"
 
namespace q3 {
 
/// Atomic wavefunction from a pseudopotential.
struct WavefunctionAtomic {
    std::string label;
    int angular_momentum;
    Real occupations;
    std::vector<Real> radial_values; // χ(r)
};
 
} // namespace q3