crystal_optimizer.h File Reference

#include <occ/mults/crystal_energy.h>
#include <occ/mults/lbfgs.h>
#include <occ/mults/mstmin.h>
#include <occ/mults/trust_region.h>
#include <occ/crystal/crystal.h>
#include <functional>
#include <optional>
#include <string>
#include <fstream>

Include dependency graph for crystal_optimizer.h:

Classes
struct	occ::mults::SymmetryMapping
	Maps unit cell molecules to their symmetry-independent representatives. More...
struct	occ::mults::SymmetryMapping::UCMoleculeInfo
	Information about how a UC molecule relates to its independent representative. More...
struct	occ::mults::SymmetryMapping::IndependentMoleculeInfo
	DOF and projection info for each independent molecule. More...
struct	occ::mults::CrystalOptimizerSettings
	Settings for crystal structure optimization. More...
struct	occ::mults::CrystalOptimizerResult
	Result from crystal structure optimization. More...
class	occ::mults::CrystalOptimizer
	Rigid molecule crystal structure optimizer. More...

Namespaces
namespace	occ
namespace	occ::mults

Enumerations
enum class	occ::mults::OptimizationMethod { occ::mults::MSTMIN , occ::mults::LBFGS , occ::mults::TrustRegion , occ::mults::TrustRegionBFGS }
	Optimization method selection. More...

Functions
SymmetryMapping	occ::mults::build_symmetry_mapping (const crystal::Crystal &crystal)
	Build symmetry mapping from crystal structure.
std::vector< MoleculeState >	occ::mults::generate_uc_states (const std::vector< MoleculeState > &independent_states, const SymmetryMapping &mapping)
	Generate all Z unit cell states from Z' independent states.
void	occ::mults::accumulate_gradients (const std::vector< Vec3 > &uc_forces, const std::vector< Vec3 > &uc_torques, const SymmetryMapping &mapping, std::vector< Vec3 > &indep_forces, std::vector< Vec3 > &indep_torques)
	Accumulate UC-level forces/torques back to independent molecules.