occ::xtb::CpcmXOptions Struct Reference

Construction options for CpcmXSolvationModel. More...

#include <cpcmx.h>

Public Attributes
std::string	solvent {"water"}
	Solvent name; looked up via occ::solvent::get_dielectric unless dielectric_override > 0.
double	dielectric_override {-1.0}
	Override the dielectric directly (useful for sweeps / regression tests).
double	x {0.0}
	COSMO/CPCM scaling factor in f(ε) = (ε − 1) / (ε + x).
double	probe_radius_angs {0.4}
	Solvent probe radius (Å) handed to the cavity builder.
double	smoothing_width_bohr {0.1}
	Smoothing width (Bohr) used by solvent_surface to soften the boolean cavity mask into a continuous erf-based weight.

Detailed Description

Construction options for CpcmXSolvationModel.

Kept as a thin user-facing surface; internally translated to occ::scrf::Options before being handed to the underlying ReactionFieldEngine.

Member Data Documentation

dielectric_override

double occ::xtb::CpcmXOptions::dielectric_override {-1.0}

Override the dielectric directly (useful for sweeps / regression tests).

Any value > 0 takes precedence over solvent.

probe_radius_angs

double occ::xtb::CpcmXOptions::probe_radius_angs {0.4}

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

Note: the current occ::solvent::surface::solvent_surface implementation clamps this to 0.001 Å — left as-is to match the rest of the OCC pipeline.

smoothing_width_bohr

double occ::xtb::CpcmXOptions::smoothing_width_bohr {0.1}

Smoothing width (Bohr) used by solvent_surface to soften the boolean cavity mask into a continuous erf-based weight.

Zero falls back to the legacy hard-mask cavity and disables the smooth-cavity diagonal term in the analytical gradient. 0.1 Bohr is the validated default.

solvent

std::string occ::xtb::CpcmXOptions::solvent {"water"}

Solvent name; looked up via occ::solvent::get_dielectric unless dielectric_override > 0.

x

double occ::xtb::CpcmXOptions::x {0.0}

COSMO/CPCM scaling factor in f(ε) = (ε − 1) / (ε + x).

The default x = 0 is the ideal-conductor (CPCM) convention; the classical Klamt COSMO value is x = 0.5.

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

• /home/runner/work/occ/occ/include/occ/xtb/cpcmx.h