#include <occ/mults/cartesian_multipole.h>
#include <occ/mults/cartesian_kernels.h>
#include <occ/core/linear_algebra.h>
#include <occ/dma/mult.h>
#include <vector>
#include <array>
#include <utility>
#include <optional>

Include dependency graph for cartesian_molecule.h:

This graph shows which files directly or indirectly include this file:

Classes
struct	occ::mults::CartesianSite
	A single site with precomputed Cartesian multipole and cached rank. More...

struct	occ::mults::BodyFrameData
	Body-frame data for rigid body rotation support. More...

struct	occ::mults::CartesianMolecule
	Collection of precomputed Cartesian sites for a molecule. More...

Namespaces
namespace	occ

namespace	occ::mults

Functions
double	occ::mults::compute_molecule_interaction (const CartesianMolecule &molA, const CartesianMolecule &molB)
	Compute total electrostatic interaction energy between two molecules.

double	occ::mults::compute_site_pair_energy (const CartesianSite &siteA, const CartesianSite &siteB)
	Compute interaction energy for a single pair of precomputed sites.

double	occ::mults::compute_molecule_interaction_simd (const CartesianMolecule &molA, const CartesianMolecule &molB)
	Compute total interaction energy using SIMD-batched T-tensor computation.

Classes

Namespaces

Functions