cartesian_hessian.h File Reference

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

Include dependency graph for cartesian_hessian.h:

Classes
struct	occ::mults::PairHessianResult
	Result of Hessian computation for a pair of rigid bodies. More...
struct	occ::mults::SiteHessianDerivatives
	Precomputed per-site rotation derivatives for Hessian computation. More...
struct	occ::mults::MoleculeHessianData
	Precomputed data for one molecule in the Hessian computation. More...

Namespaces
namespace	occ
namespace	occ::mults

Functions
PairHessianResult	occ::mults::compute_charge_charge_hessian (const Vec3 &posA, double qA, const Vec3 &posB, double qB)
	Compute analytical Hessian for charge-charge interactions only.
PairHessianResult	occ::mults::compute_charge_dipole_hessian (const Vec3 &posA, double qA, const Vec3 &posB, const Vec3 &dipole_B, const Vec3 &body_dipole_B, const Mat3 &M, const std::array< Mat3, 3 > &dM, const std::array< Mat3, 9 > *d2M=nullptr)
	Compute analytical Hessian for charge-dipole interactions.
MoleculeHessianData	occ::mults::build_molecule_hessian_data (const CartesianMolecule &mol, bool signed_side)
	Build per-molecule Hessian data (rotation derivatives of multipoles).
PairHessianResult	occ::mults::compute_molecule_hessian_truncated (const CartesianMolecule &molA, const CartesianMolecule &molB, const Vec3 &offset_B=Vec3::Zero(), double site_cutoff=0.0, int max_interaction_order=-1, const CutoffSpline *taper=nullptr, bool taper_hessian=true)
	Compute analytical rigid-body Hessian for a molecule pair.
PairHessianResult	occ::mults::compute_molecule_hessian_truncated (const CartesianMolecule &molA, const CartesianMolecule &molB, const MoleculeHessianData &dataA, const MoleculeHessianData &dataB, const Vec3 &offset_B=Vec3::Zero(), double site_cutoff=0.0, int max_interaction_order=-1, const CutoffSpline *taper=nullptr, bool taper_hessian=true)
	Overload using precomputed molecule Hessian data (avoids recomputing rotation derivatives per pair — call build_molecule_hessian_data once per molecule, then pass to all pairs involving that molecule).