eonc::neb::CartesianStep Struct Reference

One steepest step in Cartesian coordinates and the cell matrix. More...

#include <SolidStateNEB.h>

Public Attributes
AtomMatrix	positions
Matrix3d	cell {Matrix3d::Zero()}

Detailed Description

One steepest step in Cartesian coordinates and the cell matrix.

delta_h = h (F_cell / J), delta_r = F_atomic + r (F_cell / J). Fixed atoms keep delta_r = 0. The upper triangle of delta_h is zero.

Definition at line 70 of file SolidStateNEB.h.

Member Data Documentation

cell

Matrix3d eonc::neb::CartesianStep::cell {Matrix3d::Zero()}

Definition at line 72 of file SolidStateNEB.h.

{Matrix3d::Zero()};

positions

AtomMatrix eonc::neb::CartesianStep::positions

Definition at line 71 of file SolidStateNEB.h.

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

• /home/runner/work/eOn/eOn/include/eon/SolidStateNEB.h