q3::DispersionGradients Struct Reference

#include <init.hpp>

Public Attributes
std::vector< Vector3D >	forces
Matrix3x3	stress

Detailed Description

Analytical gradients of a dispersion energy correction.

forces are physical forces (F = -dE/dR, Ry/bohr), one entry per atom. stress follows Q3's Nielsen-Martin convention (sigma = -(1/Omega) dE/dstrain, Ry/bohr^3, not yet converted to kbar – that happens in the stress orchestrator alongside every other contribution).

Definition at line 32 of file init.hpp.

Member Data Documentation

forces

std::vector<Vector3D> q3::DispersionGradients::forces

Definition at line 33 of file init.hpp.

stress

Matrix3x3 q3::DispersionGradients::stress

Definition at line 34 of file init.hpp.

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

• src/layer_4_computation/effective_potential/internal/dispersion/init.hpp