result_types.h File Reference

#include <ankerl/unordered_dense.h>
#include <occ/core/dimer.h>
#include <occ/interaction/pairinteraction.h>
#include <string>
#include <vector>

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Classes
struct	occ::cg::DimerSolventTerm
struct	occ::cg::EnergyTotal
struct	occ::cg::DimerResult
struct	occ::cg::MoleculeResult
struct	occ::cg::CrystalGrowthResult

Namespaces
namespace	occ
namespace	occ::cg
namespace	occ::cg::components

Typedefs
using	occ::cg::PairEnergies = std::vector< occ::interaction::CEEnergyComponents >
using	occ::cg::CGEnergyComponents = ankerl::unordered_dense::map< std::string, double >
using	occ::cg::CGEnergies = std::vector< CGEnergyComponents >
using	occ::cg::DimerResults = std::vector< DimerResult >

Variables
constexpr const char *	occ::cg::components::total = "Total"
constexpr const char *	occ::cg::components::crystal_total = "Crystal Total"
constexpr const char *	occ::cg::components::crystal_nn = "Crystal (redistributed)"
constexpr const char *	occ::cg::components::solvation_ab = "Solvation (A->B)"
constexpr const char *	occ::cg::components::solvation_ba = "Solvation (B->A)"
constexpr const char *	occ::cg::components::solvation_total = "Solvation Total"
constexpr const char *	occ::cg::components::coulomb = "Coulomb"
constexpr const char *	occ::cg::components::polarization = "Polarization"
constexpr const char *	occ::cg::components::dispersion = "Dispersion"
constexpr const char *	occ::cg::components::repulsion = "Repulsion"
constexpr const char *	occ::cg::components::exchange = "Exchange"