Construction options for ReactionFieldEngine. More...

#include <reaction_field.h>

Public Types
enum class	Backend { CPCM }
	Electrostatic kernel. More...

enum class	Radii { CosmoVdW , SmdIntrinsicCoulomb , Custom }
	Atomic-radii set used to build the ES cavity. More...

Static Public Member Functions
static Options	conductor (double probe_radius_angs=0.0, int angular_points=590)
	Ideal-conductor COSMO on Klamt radii with no CDS branch — the reference state σ-profiles are defined against.

Public Attributes
Backend	backend {Backend::CPCM}

Radii	radii {Radii::CosmoVdW}

std::string	solvent {"water"}
	Solvent name; looked up via `occ::solvent::get_dielectric` (and, when `include_cds` or `Radii::SmdIntrinsicCoulomb`, `get_smd_parameters`).

double	dielectric_override {-1.0}
	Override the dielectric directly.

double	f_eps_x {0.0}
	COSMO/CPCM convention parameter in `f(ε) = (ε − 1)/(ε + x)`.

double	probe_radius_angs {0.0}
	Solvent probe radius (Å) handed to the cavity builder.

int	angular_points {146}
	Lebedev order per atom for the cavity.

double	smoothing_width_bohr {0.1}
	Smoothing width (Bohr) for the cavity weight.

bool	include_cds {false}
	Build a second cavity for the SMD cavitation-dispersion-solvent term and pre-compute its per-element energy contributions.

Vec	custom_es_radii_bohr
	Custom ES-cavity radii (Bohr, length = N_atoms).

bool	draco_scaling {false}

Detailed Description

Construction options for ReactionFieldEngine.

One struct covers both CPCM-X-style (vdW radii, no CDS) and SMD-style (intrinsic Coulomb radii + CDS) configurations; concrete preset factories live below.

Member Enumeration Documentation

◆ Backend

enum class occ::scrf::Options::Backend

strong

Electrostatic kernel.

Only CPCM is wired today; the slots are placeholders for future ALPB/GBSA Born-radii backends sharing the same engine API.

Enumerator
CPCM

◆ Radii

enum class occ::scrf::Options::Radii

strong

Atomic-radii set used to build the ES cavity.

• CosmoVdW : solvent::cosmo::solvation_radii(Z) (CPCM-X). • SmdIntrinsicCoulomb : solvent::smd::intrinsic_coulomb_radii(Z) (SMD). • Custom : caller supplies custom_es_radii_bohr (e.g. DRACO-scaled charge-dependent radii).

Enumerator
CosmoVdW
SmdIntrinsicCoulomb
Custom

Member Function Documentation

◆ conductor()

static Options occ::scrf::Options::conductor	(	double	probe_radius_angs = `0.0`,
		int	angular_points = `590`
	)

static

Ideal-conductor COSMO on Klamt radii with no CDS branch — the reference state σ-profiles are defined against.

f(ε) → 1 is reached by taking ε large rather than by a separate code path; at ε = 1e10 the difference from unity is 1e-10.

The probe defaults to zero. Although the published σ-profile databases were generated by codes reporting a 1.3 Å solvent radius, their cavity areas and volumes match a plain union of Klamt spheres to 1–3%, whereas applying a 1.3 Å probe here loses 18–35% of the area.

Member Data Documentation

◆ angular_points

int occ::scrf::Options::angular_points {146}

Lebedev order per atom for the cavity.

146 suffices for energies; σ-profiles need more to avoid a spiky histogram.

◆ backend

Backend occ::scrf::Options::backend {Backend::CPCM}

◆ custom_es_radii_bohr

Vec occ::scrf::Options::custom_es_radii_bohr

Custom ES-cavity radii (Bohr, length = N_atoms).

Consumed when radii == Radii::Custom; ignored otherwise. Lets callers (DRACO, regression scripts) bypass the built-in radii tables.

◆ dielectric_override

double occ::scrf::Options::dielectric_override {-1.0}

Override the dielectric directly.

Any value > 0 takes precedence over the solvent-name lookup. Useful for sweeps / regression tests.

◆ draco_scaling

bool occ::scrf::Options::draco_scaling {false}

◆ f_eps_x

double occ::scrf::Options::f_eps_x {0.0}

COSMO/CPCM convention parameter in f(ε) = (ε − 1)/(ε + x).

x = 0 is the CPCM ideal-conductor convention (used by tblite); x = 0.5 is the classical Klamt COSMO.

◆ include_cds

bool occ::scrf::Options::include_cds {false}

Build a second cavity for the SMD cavitation-dispersion-solvent term and pre-compute its per-element energy contributions.

Only meaningful when a full SMD parameter set is available for solvent.

◆ probe_radius_angs

double occ::scrf::Options::probe_radius_angs {0.0}

Solvent probe radius (Å) handed to the cavity builder.

Zero gives a plain union of vdW spheres. Ignored unless the boolean cavity is selected (smoothing_width_bohr == 0) — see solvent_surface.

◆ radii

Radii occ::scrf::Options::radii {Radii::CosmoVdW}

◆ smoothing_width_bohr

double occ::scrf::Options::smoothing_width_bohr {0.1}

Smoothing width (Bohr) for the cavity weight.

0.0 falls back to the legacy boolean mask and disables the smooth-cavity diagonal gradient term. 0.1 Bohr is the validated default (see CpcmXOptions notes).

◆ solvent

std::string occ::scrf::Options::solvent {"water"}

Solvent name; looked up via occ::solvent::get_dielectric (and, when include_cds or Radii::SmdIntrinsicCoulomb, get_smd_parameters).

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

/home/runner/work/occ/occ/include/occ/scrf/reaction_field.h

Public Types

Static Public Member Functions

Public Attributes