diff --git a/include/tadah/models/descriptors/d2/d2_zbl.h b/include/tadah/models/descriptors/d2/d2_zbl.h index 585887ebb2d3dbeb759329597d42693c1e14e3e1..ce58b387ee3ee5686e3175d3657bd54e625a5cef 100644 --- a/include/tadah/models/descriptors/d2/d2_zbl.h +++ b/include/tadah/models/descriptors/d2/d2_zbl.h @@ -8,42 +8,41 @@ * * The ZBL (Ziegler-Biersack-Littmark) potential is an empirical potential used to model short-range interactions between atoms. * - * The constant term \( \frac{4 \pi \varepsilon_0 e^2}{1} \) is set to 1 and will be fitted as needed. + * The constant term \f$ \frac{4 \pi \varepsilon_0 e^2}{1} \f$ is set to 1 and will be fitted as needed. * * The simplified expression for the ZBL potential is given by: * * \f[ - * V(r) = \frac{Z_1 Z_2 }{r} \phi\left(\frac{r}{a}\right) + * V(r) = \frac{Z_1 Z_2}{r} \phi\left(\frac{r}{a}\right) * \f] * - * where \( a \) is the screening length, expressed as: + * where \f$ a \f$ is the screening length, expressed as: * \f[ * a = \frac{s_0 \cdot a_0}{Z_1^{p_0} + Z_2^{p_1}} * \f] * - * Here, \( a_0 \), \( s_0 \), \( p_0 \), and \( p_1 \) are adjustable hyperparameters. + * Here, \f$ a_0 \f$, \f$ s_0 \f$, \f$ p_0 \f$, and \f$ p_1 \f$ are adjustable hyperparameters. * Setting any of these to -1 uses the default values: * - * - \( a_0 = 0.52917721067 \) Ã… - * - \( s_0 = 0.88534 \) - * - \( p_0 = 0.23 \) - * - \( p_1 = 0.23 \) + * - \f$ a_0 = 0.52917721067 \, \text{Ã…} \f$ + * - \f$ s_0 = 0.88534 \f$ + * - \f$ p_0 = 0.23 \f$ + * - \f$ p_1 = 0.23 \f$ * - * - * The screening function \(\phi\) is defined as: + * The screening function \f$ \phi \f$ is defined as: * \f[ * \phi(x) = 0.1818 e^{-3.2x} + 0.5099 e^{-0.9423x} + 0.2802 e^{-0.4029x} + 0.02817 e^{-0.2016x} * \f] * * Required Config Key: \ref INIT2B \ref TYPE2B * - * - TYPE2B D2_ZBL \( a_0 \) \( s_0 \) \( p_0 \) \( p_1 \) + * - TYPE2B D2_ZBL \f$ a_0 \f$ \f$ s_0 \f$ \f$ p_0 \f$ \f$ p_1 \f$ * * Examples: * - * - TYPE2B D2_ZBL 0.53 0.90 0.23 0.23 # Custom parameters - * - TYPE2B D2_ZBL -1 -1 -1 -1 # Default values - * - TYPE2B D2_ZBL 0.53 -1 -1 -1 # Mix of default and custom + * - TYPE2B D2_ZBL 0.53 0.90 0.23 0.23 Kr Kr # Custom parameters + * - TYPE2B D2_ZBL -1 -1 -1 -1 Kr Kr # Default values + * - TYPE2B D2_ZBL 0.53 -1 -1 -1 Kr Kr # Mix of default and custom * */ class D2_ZBL : public D2_Base {