ewald_sum.h File Reference

#include <occ/mults/crystal_energy.h>
#include <occ/mults/cartesian_molecule.h>
#include <occ/mults/cutoff_spline.h>
#include <occ/core/linear_algebra.h>
#include <vector>

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Classes
struct	occ::mults::EwaldParams
	Parameters for the Ewald summation. More...
struct	occ::mults::EwaldSite
	A single charge+dipole site for Ewald summation. More...
struct	occ::mults::EwaldResult
	Result from Ewald correction computation. More...
struct	occ::mults::EwaldResultWithHessian
	Ewald correction with analytical site-position Hessian. More...
struct	occ::mults::EwaldLatticeCache
	Pre-computed reciprocal lattice vectors and coefficients for Ewald. More...
struct	occ::mults::EwaldLatticeCache::GVector

Namespaces
namespace	occ
namespace	occ::mults

Functions
EwaldLatticeCache	occ::mults::build_ewald_lattice_cache (const crystal::UnitCell &unit_cell, const EwaldParams &params)
	Build an EwaldLatticeCache from unit cell and parameters.
EwaldResult	occ::mults::compute_ewald_correction (const std::vector< EwaldSite > &sites, const crystal::UnitCell &unit_cell, const std::vector< NeighborPair > &neighbors, const std::vector< std::vector< size_t > > &mol_site_indices, double cutoff_radius, bool use_com_gate, double elec_site_cutoff, const EwaldParams &params, const CutoffSpline *taper=nullptr, const EwaldLatticeCache *lattice_cache=nullptr)
	Compute Ewald correction: (Ewald total) - (truncated real-space sum).
EwaldResultWithHessian	occ::mults::compute_ewald_correction_with_hessian (const std::vector< EwaldSite > &sites, const crystal::UnitCell &unit_cell, const std::vector< NeighborPair > &neighbors, const std::vector< std::vector< size_t > > &mol_site_indices, double cutoff_radius, bool use_com_gate, double elec_site_cutoff, const EwaldParams &params, const CutoffSpline *taper=nullptr, const EwaldLatticeCache *lattice_cache=nullptr)
	Compute Ewald correction and analytical site-position Hessian.
std::vector< EwaldSite >	occ::mults::gather_ewald_sites (const std::vector< CartesianMolecule > &cart_mols, bool include_dipole)
	Gather EwaldSites from CartesianMolecules (pure data extraction).
std::vector< std::vector< size_t > >	occ::mults::build_mol_site_indices (const std::vector< CartesianMolecule > &cart_mols)
	Build mol_site_indices from CartesianMolecules.