Function pele::add_symmetry_offset

• Defined in File hessian_translations.hpp

Function Documentation

inline void pele::add_symmetry_offset(

Eigen::MatrixXd &hessian,

const Array<double> &offset

)

adds a translation offset to the hessian.

This should take care of translational symmetries. offset[i * hessian.rows() + j] is the offset at the i, jth element, only the upper triangle is added since the hessian is symmetric

Parameters:

• hessian – the hessian to be modified

• offset – the offset to be added this is a pele array in this case