excgrid 0.1.0
Grid + XC-kernel + D3 library
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excgrid::D3Parameters Struct Reference

#include <dispersion.hpp>

Public Attributes

double s6 = 1.0
 Global C6 scale.
double s8 = 1.0
 C8 scale.
double rs6 = 1.0
 The a1 damping scale of the R^6 term.
double alpha6 = 14.0
 The a2 exponent of the R^6 term.
double rs8 = 1.0
 The a1 damping scale of the R^8 term.
double alpha8 = 16.0
 The a2 exponent of the R^8 term (alpha6 + 2).

Detailed Description

The D3 zero-damping parameters of one functional.


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