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/solvent_surface.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/single_point.h>
#include <occ/interaction/pair_energy.h>
#include <occ/interaction/pairinteraction.h>
#include <occ/io/wavefunction_json.h>
#include <occ/qm/wavefunction.h>

Include dependency graph for crystal_growth.h:

Classes
struct	occ::driver::AssignedEnergy
struct	occ::driver::CrystalGrowthCalculatorOptions
class	occ::driver::CrystalGrowthCalculator
class	occ::driver::CEModelCrystalGrowthCalculator
class	occ::driver::XTBCrystalGrowthCalculator

Namespaces
namespace	occ
namespace	occ::driver

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

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)
std::vector< occ::Vec3 >	occ::driver::calculate_net_dipole (const WavefunctionList &wavefunctions, const crystal::CrystalDimers &crystal_dimers)