poet/src/Chemistry/ChemistryDefs.hpp

20 lines
516 B
C++

#pragma once
#include <cstdint>
#include <vector>
namespace poet {
enum DHT_PROP_TYPES { DHT_TYPE_DEFAULT, DHT_TYPE_CHARGE, DHT_TYPE_TOTAL };
enum CHEMISTRY_OUT_SOURCE { CHEM_PQC, CHEM_DHT, CHEM_INTERP, CHEM_AISURR };
struct WorkPackage {
std::size_t size;
std::vector<std::vector<double>> input;
std::vector<std::vector<double>> output;
std::vector<std::uint8_t> mapping;
WorkPackage(std::size_t _size)
: size(_size), input(size), output(size), mapping(size, CHEM_PQC) {}
};
} // namespace poet