occ::mults::EwaldResult Struct Reference

Result from Ewald correction computation. More...

#include <ewald_sum.h>

Inheritance diagram for occ::mults::EwaldResult:

Public Attributes
double	energy = 0.0
	Energy correction (kJ/mol).
std::vector< Vec3 >	site_forces
	Force correction per site (kJ/mol/Ang).
Mat	site_dipole_gradients
	Gradient of Ewald energy w.r.t.

Detailed Description

Result from Ewald correction computation.

Member Data Documentation

energy

double occ::mults::EwaldResult::energy = 0.0

Energy correction (kJ/mol).

site_dipole_gradients

Mat occ::mults::EwaldResult::site_dipole_gradients

Gradient of Ewald energy w.r.t.

lab-frame dipole moments per site. Layout: (n_sites, 3) column-major Eigen matrix, row i = dE/d(mu_i). Units: kJ/mol per (e*Bohr). Only populated when include_dipole is true.

site_forces

std::vector<Vec3> occ::mults::EwaldResult::site_forces

Force correction per site (kJ/mol/Ang).

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The documentation for this struct was generated from the following file:

• /home/runner/work/occ/occ/include/occ/mults/ewald_sum.h