#include <occ_cg.h>

Collaboration diagram for occ::main::CGConfig:

Public Attributes
interaction::LatticeConvergenceSettings	lattice_settings

std::string	solvent {"water"}

std::string	charge_string {""}

std::string	wavefunction_choice {"gas"}

double	cg_radius {3.8}

int	max_facets {0}

bool	write_dump_files {false}

bool	spherical {false}

bool	write_kmcpp_file {false}

bool	use_xtb {false}

bool	symmetric_solvent_contribution {false}

bool	gamma_point_molecules {true}

std::string	xtb_solvation_model {"cpcmx"}

bool	list_solvents {false}

bool	crystal_is_atomic {false}

Member Data Documentation

◆ cg_radius

double occ::main::CGConfig::cg_radius {3.8}

◆ charge_string

std::string occ::main::CGConfig::charge_string {""}

◆ crystal_is_atomic

bool occ::main::CGConfig::crystal_is_atomic {false}

◆ gamma_point_molecules

bool occ::main::CGConfig::gamma_point_molecules {true}

◆ lattice_settings

interaction::LatticeConvergenceSettings occ::main::CGConfig::lattice_settings

◆ list_solvents

bool occ::main::CGConfig::list_solvents {false}

◆ max_facets

int occ::main::CGConfig::max_facets {0}

◆ solvent

std::string occ::main::CGConfig::solvent {"water"}

◆ spherical

bool occ::main::CGConfig::spherical {false}

◆ symmetric_solvent_contribution

bool occ::main::CGConfig::symmetric_solvent_contribution {false}

◆ use_xtb

bool occ::main::CGConfig::use_xtb {false}

◆ wavefunction_choice

std::string occ::main::CGConfig::wavefunction_choice {"gas"}

◆ write_dump_files

bool occ::main::CGConfig::write_dump_files {false}

◆ write_kmcpp_file

bool occ::main::CGConfig::write_kmcpp_file {false}

◆ xtb_solvation_model

std::string occ::main::CGConfig::xtb_solvation_model {"cpcmx"}

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

/home/runner/work/occ/occ/include/occ/main/occ_cg.h

Public Attributes