#include <pairinteraction.h>
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double | scaled_total (double coul, double ex, double rep, double pol, double disp) const |
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◆ scaled_total()
double occ::interaction::CEParameterizedModel::scaled_total |
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double |
coul, |
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double |
ex, |
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double |
rep, |
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double |
pol, |
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double |
disp |
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) |
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inline |
◆ 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: