init.hpp

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#pragma once
 
/**
 * UltrasoftPseudopotential — ultrasoft pseudopotential subclass.
 *
 * Extends the base Pseudopotential with ultrasoft-specific fields:
 * augmentation functions Q_ij(r), Q_ij^L(r), augmentation overlap
 * integrals, inner cutoff radii, and augmentation coefficients.
 *
 * These fields are populated by the UPF readers when reading an
 * ultrasoft pseudopotential file.
 *
 * Q_ij(r) is Eq. (20) of D. Vanderbilt, Phys. Rev. B 41, 7892 (1990), and the
 * overlap integrals enter his overlap operator, Eq. (11). The L-resolved,
 * pseudized Q_ij^L(r) is Eqs. (27)–(28) of K. Laasonen, A. Pasquarello,
 * R. Car, C. Lee & D. Vanderbilt, Phys. Rev. B 47, 10142 (1993).
 */
 
#include <vector>
 
#include "layer_0_core/types/init.hpp"
#include "layer_3_representation/pseudopotential/init.hpp"
 
namespace q3 {
 
/// Ultrasoft pseudopotential — extends base with augmentation data.
class UltrasoftPseudopotential : public Pseudopotential {
  public:
    ~UltrasoftPseudopotential() override = default;
 
    [[nodiscard]] std::unique_ptr<Pseudopotential> clone() const override {
        return std::make_unique<UltrasoftPseudopotential>(*this);
    }
 
    [[nodiscard]] PseudopotentialType pseudopotential_type_enum() const override {
        return PseudopotentialType::ultrasoft;
    }
 
    [[nodiscard]] bool has_augmentation_charges() const override {
        return true;
    }
 
    // ---- Ultrasoft-specific fields ----
 
    std::vector<std::vector<Real>> augmentation_function; // Q_ij(r) total
    std::vector<std::vector<std::vector<Real>>>
        augmentation_function_by_angular_momentum; // Q_ij^L(r)
    int number_of_q_angular_momenta{0};
    std::vector<std::vector<Real>> augmentation_overlap_integrals; // ∫ Q_ij dr
    int number_of_q_coefficients{0};
    std::vector<Real> inner_cutoff_radii;
    std::vector<std::vector<std::vector<Real>>> augmentation_coefficients;
};
 
} // namespace q3