BasisAtomCreator.hpp

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// SPDX-FileCopyrightText: 2024 Pairinteraction Developers
// SPDX-License-Identifier: LGPL-3.0-or-later
 
#pragma once
 
#include "pairinteraction/enums/Parity.hpp"
#include "pairinteraction/utils/Range.hpp"
#include "pairinteraction/utils/traits.hpp"
 
#include <complex>
#include <memory>
#include <optional>
#include <string>
#include <vector>
 
namespace pairinteraction {
template <typename Scalar>
class BasisAtom;
 
class KetAtom;
 
class Database;
 
/**
 * @class BasisAtomCreator
 *
 * @brief Builder class for creating BasisAtom objects.
 *
 * @tparam Scalar Complex number type.
 */
template <typename Scalar>
class BasisAtomCreator {
    static_assert(traits::NumTraits<Scalar>::from_floating_point_v);
 
public:
    using real_t = typename traits::NumTraits<Scalar>::real_t;
    using ket_t = KetAtom;
    BasisAtomCreator() = default;
    BasisAtomCreator<Scalar> &set_species(const std::string &value);
    BasisAtomCreator<Scalar> &restrict_energy(real_t min, real_t max);
    BasisAtomCreator<Scalar> &restrict_quantum_number_f(real_t min, real_t max);
    BasisAtomCreator<Scalar> &restrict_quantum_number_m(real_t min, real_t max);
    BasisAtomCreator<Scalar> &restrict_parity(Parity value);
    BasisAtomCreator<Scalar> &restrict_quantum_number_n(int min, int max);
    BasisAtomCreator<Scalar> &restrict_quantum_number_nu(real_t min, real_t max);
    BasisAtomCreator<Scalar> &restrict_quantum_number_nui(real_t min, real_t max);
    BasisAtomCreator<Scalar> &restrict_quantum_number_l(real_t min, real_t max);
    BasisAtomCreator<Scalar> &restrict_quantum_number_s(real_t min, real_t max);
    BasisAtomCreator<Scalar> &restrict_quantum_number_j(real_t min, real_t max);
    BasisAtomCreator<Scalar> &restrict_quantum_number_l_ryd(real_t min, real_t max);
    BasisAtomCreator<Scalar> &restrict_quantum_number_j_ryd(real_t min, real_t max);
    BasisAtomCreator<Scalar> &append_ket(const std::shared_ptr<const ket_t> &ket);
    std::shared_ptr<const BasisAtom<Scalar>> create(Database &database) const;
 
private:
    std::optional<std::string> species;
    Parity parity{Parity::UNKNOWN};
    Range<real_t> range_energy;
    Range<real_t> range_quantum_number_f;
    Range<real_t> range_quantum_number_m;
    Range<int> range_quantum_number_n;
    Range<real_t> range_quantum_number_nu;
    Range<real_t> range_quantum_number_nui;
    Range<real_t> range_quantum_number_l;
    Range<real_t> range_quantum_number_s;
    Range<real_t> range_quantum_number_j;
    Range<real_t> range_quantum_number_l_ryd;
    Range<real_t> range_quantum_number_j_ryd;
    std::vector<size_t> additional_ket_ids;
    std::optional<std::string> additional_ket_species;
};
 
extern template class BasisAtomCreator<double>;
extern template class BasisAtomCreator<std::complex<double>>;
} // namespace pairinteraction