factory.hpp

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#pragma once
 
/**
 * Factory for planewave Kohn-Sham wavefunction checkpoint writers.
 *
 * Supported formats: "qe" (Fortran unformatted, default).
 */
 
#include <memory>
#include <stdexcept>
#include <string>
 
#include "io/wavefunction/kohn_sham/planewave/checkpoint/init.hpp"
#include "io/wavefunction/kohn_sham/planewave/checkpoint/qe.hpp"
 
namespace q3 {
 
inline std::unique_ptr<PlanewaveKohnShamWavefunctionCheckpoint>
create_wavefunction_checkpoint(const NormConservingPlanewaveKohnShamSCFState& scf_state,
                               const std::string& format = "qe") {
    if (format == "qe") {
        return std::make_unique<QEPlanewaveKohnShamWavefunctionCheckpoint>(scf_state);
    }
    throw std::runtime_error("Unknown wavefunction checkpoint format: " + format);
}
 
} // namespace q3