occ
Loading...
Searching...
No Matches
Public Member Functions | List of all members
occ::scrf::ReactionFieldEngine Class Reference

Self-consistent reaction-field engine — owns the cavity, the COSMO/CPCM pre-factored response, and (optionally) the SMD CDS cavity. More...

#include <reaction_field.h>

Public Member Functions

 ReactionFieldEngine (Options opts={})
 
void initialize (const Mat3N &atom_positions_bohr, const IVec &atomic_numbers)
 Build the cavity, pre-factor the COSMO A matrix, and (if include_cds) pre-evaluate the CDS branch.
 
void solve_asc (const Vec &phi_at_cavity)
 Eulerian: solve A σ = −f(ε)·φ_cavity.
 
void update_from_atom_charges (const Vec &atom_charges)
 Atom-resolved: from input atomic charges, compute φ = B·q, σ = G·q, V_atom = J_solv·q, E_es = ½ q·V_atom.
 
double energy () const
 Total cached solvation energy: E_es + E_cds.
 
double energy_es () const
 
double energy_cds () const
 
const Vec & atom_potential () const
 Cached per-atom screening potential V_atom (Hartree, length = natom).
 
const Vec & surface_charges () const
 Cached apparent surface charges σ on the ES cavity.
 
SolvationSurfaces surfaces () const
 Per-element decomposition of the latest update.
 
Mat3N gradient () const
 Frozen-cavity analytical gradient (Hartree/Bohr, 3 × natom).
 
const occ::solvent::surface::Surface & es_cavity () const
 
const occ::solvent::surface::Surface & cds_cavity () const
 
size_t num_es_surface_points () const
 
size_t num_cds_surface_points () const
 
const Mat & B () const
 
const Mat & G () const
 
const Mat & J_solv () const
 
double dielectric () const
 
double f_epsilon () const
 
const Options & options () const
 
const occ::solvent::SMDSolventParameters & smd_parameters () const
 
const Vec & es_atom_radii () const
 ES cavity radii (Bohr) used at initialize(). Empty before initialize().
 
const Vec & cds_energy_elements () const
 Per-element CDS energy (Hartree).
 

Detailed Description

Self-consistent reaction-field engine — owns the cavity, the COSMO/CPCM pre-factored response, and (optionally) the SMD CDS cavity.

Provides both an atom-resolved API (q → V_atom, used by xTB) and an Eulerian API (φ at cavity → σ, used by HF/DFT).

Lifecycle:

  1. construct with Options,
  2. initialize(atoms, Z) to build the cavity and factor A,
  3. per-iteration: update_from_atom_charges(q) OR solve_asc(phi),
  4. energy(), surfaces(), gradient() reflect the latest update.

gradient() is the frozen-cavity analytical gradient (plus FD CDS when include_cds). It requires an atom-resolved update (it goes through the SCC's Mulliken charges); calling it after a pure Eulerian solve returns an empty matrix.

Constructor & Destructor Documentation

◆ ReactionFieldEngine()

occ::scrf::ReactionFieldEngine::ReactionFieldEngine ( Options  opts = {})
explicit

Member Function Documentation

◆ atom_potential()

const Vec & occ::scrf::ReactionFieldEngine::atom_potential ( ) const
inline

Cached per-atom screening potential V_atom (Hartree, length = natom).

Empty until the first atom-resolved update.

◆ B()

const Mat & occ::scrf::ReactionFieldEngine::B ( ) const
inline

◆ cds_cavity()

const occ::solvent::surface::Surface & occ::scrf::ReactionFieldEngine::cds_cavity ( ) const
inline

◆ cds_energy_elements()

const Vec & occ::scrf::ReactionFieldEngine::cds_energy_elements ( ) const
inline

Per-element CDS energy (Hartree).

Length = ncav_cds; empty if include_cds == false. Stable across update* calls (geometry-only).

◆ dielectric()

double occ::scrf::ReactionFieldEngine::dielectric ( ) const
inline

◆ energy()

double occ::scrf::ReactionFieldEngine::energy ( ) const
inline

Total cached solvation energy: E_es + E_cds.

(E_cds = 0 when include_cds == false.)

◆ energy_cds()

double occ::scrf::ReactionFieldEngine::energy_cds ( ) const
inline

◆ energy_es()

double occ::scrf::ReactionFieldEngine::energy_es ( ) const
inline

◆ es_atom_radii()

const Vec & occ::scrf::ReactionFieldEngine::es_atom_radii ( ) const
inline

ES cavity radii (Bohr) used at initialize(). Empty before initialize().

◆ es_cavity()

const occ::solvent::surface::Surface & occ::scrf::ReactionFieldEngine::es_cavity ( ) const
inline

◆ f_epsilon()

double occ::scrf::ReactionFieldEngine::f_epsilon ( ) const
inline

◆ G()

const Mat & occ::scrf::ReactionFieldEngine::G ( ) const
inline

◆ gradient()

Mat3N occ::scrf::ReactionFieldEngine::gradient ( ) const

Frozen-cavity analytical gradient (Hartree/Bohr, 3 × natom).

Requires a prior update_from_atom_charges(q) — returns an empty matrix otherwise. When include_cds, adds an FD CDS contribution on top.

◆ initialize()

void occ::scrf::ReactionFieldEngine::initialize ( const Mat3N &  atom_positions_bohr,
const IVec &  atomic_numbers 
)

Build the cavity, pre-factor the COSMO A matrix, and (if include_cds) pre-evaluate the CDS branch.

Idempotent on geometry change — call again whenever atoms move.

◆ J_solv()

const Mat & occ::scrf::ReactionFieldEngine::J_solv ( ) const
inline

◆ num_cds_surface_points()

size_t occ::scrf::ReactionFieldEngine::num_cds_surface_points ( ) const
inline

◆ num_es_surface_points()

size_t occ::scrf::ReactionFieldEngine::num_es_surface_points ( ) const
inline

◆ options()

const Options & occ::scrf::ReactionFieldEngine::options ( ) const
inline

◆ smd_parameters()

const occ::solvent::SMDSolventParameters & occ::scrf::ReactionFieldEngine::smd_parameters ( ) const
inline

◆ solve_asc()

void occ::scrf::ReactionFieldEngine::solve_asc ( const Vec &  phi_at_cavity)

Eulerian: solve A σ = −f(ε)·φ_cavity.

Caches σ and φ so energy_es() / surfaces() reflect the result. Does NOT compute V_atom — use the atom-resolved path for that.

◆ surface_charges()

const Vec & occ::scrf::ReactionFieldEngine::surface_charges ( ) const
inline

Cached apparent surface charges σ on the ES cavity.

Length = ncav_es. Empty before the first update.

◆ surfaces()

SolvationSurfaces occ::scrf::ReactionFieldEngine::surfaces ( ) const

Per-element decomposition of the latest update.

Coulomb branch is populated whenever there has been an update; CDS branch is populated when include_cds (and reflects the cavity at initialize(), i.e. geometry-only).

◆ update_from_atom_charges()

void occ::scrf::ReactionFieldEngine::update_from_atom_charges ( const Vec &  atom_charges)

Atom-resolved: from input atomic charges, compute φ = B·q, σ = G·q, V_atom = J_solv·q, E_es = ½ q·V_atom.

Updates all cached state; subsequent energy(), surfaces(), and gradient() reflect this update.

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