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Public Attributes | List of all members
occ::driver::CrystalGrowthCalculatorOptions Struct Reference

#include <crystal_growth.h>

Public Attributes

std::string solvent {"water"}
 
std::string basename {"calculation"}
 
std::string energy_model {"ce-b3lyp"}
 
bool use_asymmetric_partition {true}
 
bool use_wolf_sum {false}
 
bool use_crystal_polarization {false}
 
bool write_debug_output_files {true}
 
double inner_radius {3.8}
 
double outer_radius {3.8}
 
std::string xtb_solvation_model {"cpcmx"}
 
WavefunctionChoice wavefunction_choice {WavefunctionChoice::GasPhase}
 

Member Data Documentation

◆ basename

std::string occ::driver::CrystalGrowthCalculatorOptions::basename {"calculation"}

◆ energy_model

std::string occ::driver::CrystalGrowthCalculatorOptions::energy_model {"ce-b3lyp"}

◆ inner_radius

double occ::driver::CrystalGrowthCalculatorOptions::inner_radius {3.8}

◆ outer_radius

double occ::driver::CrystalGrowthCalculatorOptions::outer_radius {3.8}

◆ solvent

std::string occ::driver::CrystalGrowthCalculatorOptions::solvent {"water"}

◆ use_asymmetric_partition

bool occ::driver::CrystalGrowthCalculatorOptions::use_asymmetric_partition {true}

◆ use_crystal_polarization

bool occ::driver::CrystalGrowthCalculatorOptions::use_crystal_polarization {false}

◆ use_wolf_sum

bool occ::driver::CrystalGrowthCalculatorOptions::use_wolf_sum {false}

◆ wavefunction_choice

WavefunctionChoice occ::driver::CrystalGrowthCalculatorOptions::wavefunction_choice {WavefunctionChoice::GasPhase}

◆ write_debug_output_files

bool occ::driver::CrystalGrowthCalculatorOptions::write_debug_output_files {true}

◆ xtb_solvation_model

std::string occ::driver::CrystalGrowthCalculatorOptions::xtb_solvation_model {"cpcmx"}
The documentation for this struct was generated from the following file: