crystal_energy_setup.h File Reference

#include <occ/mults/rigid_molecule.h>
#include <occ/mults/short_range.h>
#include <occ/mults/force_field_params.h>
#include <occ/crystal/unitcell.h>
#include <map>
#include <string>
#include <vector>

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Classes
struct	occ::mults::CrystalEnergySetup
	Complete specification of a crystal energy calculation. More...
struct	occ::mults::MultipoleConfig
	Configuration for multipole computation from a crystal structure. More...

Namespaces
namespace	occ
namespace	occ::io
	file input and output module including reading wavefunction files
namespace	occ::crystal
	functionality related to periodic crystal structures, space groups, symmetry operations
namespace	occ::mults

Functions
CrystalEnergySetup	occ::mults::from_structure_input (const occ::io::StructureInput &si)
	Build CrystalEnergySetup from a StructureInput (explicit rigid bodies).
CrystalEnergySetup	occ::mults::from_crystal_and_multipoles (const occ::crystal::Crystal &crystal, const std::vector< MultipoleSource > &multipoles)
	Build CrystalEnergySetup from a Crystal + MultipleSources.
CrystalEnergySetup	occ::mults::from_crystal (occ::crystal::Crystal &crystal, const MultipoleConfig &config={})
	Build CrystalEnergySetup from a Crystal by computing DMA multipoles.
occ::io::StructureInput	occ::mults::to_structure_input (const CrystalEnergySetup &setup, const std::string &title="")
	Convert a CrystalEnergySetup to a StructureInput for serialization.