strain_ad.h File Reference

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

Include dependency graph for strain_ad.h:

Classes
struct	occ::mults::EwaldExplicitStrainTerms
	Result of explicit Ewald strain derivative computation. More...

Namespaces
namespace	occ
namespace	occ::mults

Functions
EwaldExplicitStrainTerms	occ::mults::compute_ewald_explicit_strain_terms (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, const EwaldLatticeCache *lattice_cache, bool include_strain_state=false)
	Compute Ewald strain derivatives (gradient + Hessian) using AD6 dual numbers.