occ::mults::ShortRangeInteraction::ForceAndHessian Struct Reference

Result structure containing forces and Hessian for both sites. More...

#include <short_range.h>

Public Attributes
Vec3	force_A
	Force on site A: F_A = -(dV/dr) * (r_vec/r)
Vec3	force_B
	Force on site B: F_B = -F_A.
Mat3	hessian_AA
	Hessian d²V/dx_A dx_A.
Mat3	hessian_AB
	Hessian d²V/dx_A dx_B.
Mat3	hessian_BB
	Hessian d²V/dx_B dx_B.

Detailed Description

Result structure containing forces and Hessian for both sites.

For a central potential V(r) between sites A and B:

• Forces satisfy Newton's 3rd law: F_A + F_B = 0
• Hessian is symmetric and satisfies: H_AA + H_AB + H_BA + H_BB = 0

Member Data Documentation

force_A

Vec3 occ::mults::ShortRangeInteraction::ForceAndHessian::force_A

Force on site A: F_A = -(dV/dr) * (r_vec/r)

force_B

Vec3 occ::mults::ShortRangeInteraction::ForceAndHessian::force_B

Force on site B: F_B = -F_A.

hessian_AA

Mat3 occ::mults::ShortRangeInteraction::ForceAndHessian::hessian_AA

Hessian d²V/dx_A dx_A.

hessian_AB

Mat3 occ::mults::ShortRangeInteraction::ForceAndHessian::hessian_AB

Hessian d²V/dx_A dx_B.

hessian_BB

Mat3 occ::mults::ShortRangeInteraction::ForceAndHessian::hessian_BB

Hessian d²V/dx_B dx_B.

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

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