occ::scrf::detail::CosmoResponse Struct Reference

Pre-solved CPCM/COSMO response operator on a cavity, driven by atom- centred point-charge sources. More...

#include <cosmo_kernel.h>

Public Attributes
Mat	B
Mat	G
Mat	J_solv

Detailed Description

Pre-solved CPCM/COSMO response operator on a cavity, driven by atom- centred point-charge sources.

Caches:

B(i, a) = 1/|r_i − R_a| (ncav × natom) A(i, j) = 1/|r_i − r_j|, diag 1.07·√(4π/S_i) (ncav × ncav) G = −f(ε) · A^{-1} · B (so σ = G · q) (ncav × natom) J_solv = B^T · G (symmetric, neg-def) (natom × natom)

Once held, the per-iteration cost of evaluating the solvation shift collapses to two GEMVs: σ = G · q V_solv = J_solv · q E_solv = ½ q · V_solv = ½ σ · φ

Member Data Documentation

B

Mat occ::scrf::detail::CosmoResponse::B

G

Mat occ::scrf::detail::CosmoResponse::G

J_solv

Mat occ::scrf::detail::CosmoResponse::J_solv

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

• /home/runner/work/occ/occ/include/occ/scrf/cosmo_kernel.h