config.hpp

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#pragma once
 
/**
 * SCFIteratorConfig — configuration for the SCF iteration loop.
 *
 * Holds convergence criteria, iteration limits, and a reference to the
 * crystal structure.
 */
 
#include "layer_0_core/types/init.hpp"
#include "layer_1_structure/crystal/crystal.hpp"
 
namespace q3 {
 
struct SCFIteratorConfig {
    Crystal* crystal_structure = nullptr;
    int number_of_spin_components = 1;
    Real convergence_threshold = 1e-6; // Ry
    int maximum_iterations = 100;
};
 
} // namespace q3