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Public Member Functions | Public Attributes | List of all members
occ::interaction::CEParameterizedModel Struct Reference

#include <pairinteraction.h>

Public Member Functions

double scaled_total (double coul, double ex, double rep, double pol, double disp) const
 

Public Attributes

double coulomb {1.0}
 
double exchange {1.0}
 
double repulsion {1.0}
 
double polarization {1.0}
 
double dispersion {1.0}
 
std::string name {"Unscaled"}
 
std::string method {"b3lyp"}
 
std::string basis {"6-31g**"}
 
bool xdm {false}
 
double xdm_a1 {0.65}
 
double xdm_a2 {1.70}
 

Member Function Documentation

◆ scaled_total()

double occ::interaction::CEParameterizedModel::scaled_total ( double  coul,
double  ex,
double  rep,
double  pol,
double  disp 
) const
inline

Member Data Documentation

◆ basis

std::string occ::interaction::CEParameterizedModel::basis {"6-31g**"}

◆ coulomb

double occ::interaction::CEParameterizedModel::coulomb {1.0}

◆ dispersion

double occ::interaction::CEParameterizedModel::dispersion {1.0}

◆ exchange

double occ::interaction::CEParameterizedModel::exchange {1.0}

◆ method

std::string occ::interaction::CEParameterizedModel::method {"b3lyp"}

◆ name

std::string occ::interaction::CEParameterizedModel::name {"Unscaled"}

◆ polarization

double occ::interaction::CEParameterizedModel::polarization {1.0}

◆ repulsion

double occ::interaction::CEParameterizedModel::repulsion {1.0}

◆ xdm

bool occ::interaction::CEParameterizedModel::xdm {false}

◆ xdm_a1

double occ::interaction::CEParameterizedModel::xdm_a1 {0.65}

◆ xdm_a2

double occ::interaction::CEParameterizedModel::xdm_a2 {1.70}
The documentation for this struct was generated from the following file: