Fixed-σ second-derivative pieces of E_es for the same split of φ, from which the caller assembles. More...

#include <reaction_field.h>

Public Attributes
Mat	dphi
	∂φ/∂x of the atom-charge potential, ncav x 3N
Mat	dA_sigma
	(∂A/∂x) σ, ncav x 3N
Mat	hessian
	σᵀ ∂²φ/∂x∂y + (1/2f) σᵀ (∂²A/∂x∂y) σ, 3N x 3N

Detailed Description

Fixed-σ second-derivative pieces of E_es for the same split of φ, from which the caller assembles.

∂²E_es/∂x∂y = hessian + σᵀ ∂²φ_src/∂x∂y − (1/f) Wᵀ A⁻¹ W, W = f (dphi + ∂φ_src/∂x) + dA_sigma,

and the first-order charges ∂σ/∂x = −A⁻¹ W at fixed source.

Member Data Documentation

Mat occ::scrf::ReactionFieldEngine::EsDerivatives::dA_sigma

(∂A/∂x) σ, ncav x 3N

Mat occ::scrf::ReactionFieldEngine::EsDerivatives::dphi

∂φ/∂x of the atom-charge potential, ncav x 3N

Mat occ::scrf::ReactionFieldEngine::EsDerivatives::hessian

σᵀ ∂²φ/∂x∂y + (1/2f) σᵀ (∂²A/∂x∂y) σ, 3N x 3N

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