crystal_growth.h File Reference

#include <occ/cg/distance_partition.h>
#include <occ/cg/result_types.h>
#include <occ/cg/smd_solvation.h>
#include <occ/cg/solvation_contribution.h>
#include <occ/cg/solvation_data.h>
#include <occ/core/dimer.h>
#include <occ/core/log.h>
#include <occ/core/molecule.h>
#include <occ/core/point_group.h>
#include <occ/core/timings.h>
#include <occ/crystal/crystal.h>
#include <occ/driver/cg_solvation_model.h>
#include <occ/driver/single_point.h>
#include <occ/interaction/pair_energy.h>
#include <occ/interaction/pairinteraction.h>
#include <occ/io/json_cache.h>
#include <occ/qm/io/wavefunction_json.h>
#include <occ/qm/wavefunction.h>

Include dependency graph for crystal_growth.h:

This graph shows which files directly or indirectly include this file:

Classes
struct	occ::driver::AssignedEnergy
struct	occ::driver::CrystalGrowthCalculatorOptions
class	occ::driver::CrystalGrowthCalculator
class	occ::driver::DummyCrystalGrowthCalculator
class	occ::driver::CEModelCrystalGrowthCalculator
class	occ::driver::XTBCrystalGrowthCalculator
class	occ::driver::Molecule
	Storage class for relevant information of a Molecule. More...
struct	occ::driver::Wavefunction

Namespaces
namespace	occ
namespace	occ::driver

Typedefs
using	occ::driver::WavefunctionList = std::vector<Wavefunction>

Enumerations
enum class	occ::driver::WavefunctionChoice { occ::driver::GasPhase , occ::driver::Solvated }

Functions
std::vector< AssignedEnergy >	occ::driver::assign_interaction_terms_to_nearest_neighbours (const crystal::CrystalDimers::MoleculeNeighbors &neighbors, const std::vector< double > &dimer_energies, double cg_radius)