atom_species.hpp

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#pragma once
 
/**
 * AtomSpecies: describes an elemental species used in a calculation.
 *
 * Holds the element symbol, atomic mass, valence charge from the
 * pseudopotential, and the pseudopotential filename.
 */
 
#include <string>
 
#include "layer_0_core/types/init.hpp"
 
namespace q3 {
 
/**
 * Describes one atomic species (type).
 */
struct AtomSpecies {
    std::string symbol;               // e.g. "Si"
    Real mass;                        // atomic mass (amu)
    Real valence_charge;              // valence charge from pseudopotential
    std::string pseudopotential_file; // pseudopotential filename
};
 
} // namespace q3