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Merge pull request #2347 from jewettaij/math_eigen

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Replace eigensolver code in LAMMPS with math_eigen.h and updated docs
This commit is contained in:
Axel Kohlmeyer
2020-09-17 00:28:12 -04:00
committed by GitHub
parent 4e304177a1 b176cdf28c
commit e924fc6d6e
42 changed files with 3041 additions and 2240 deletions
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3
src/RIGID/fix_rigid.cpp
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@ -17,6 +17,7 @@
#include <cstring>
#include "math_extra.h"
#include "math_eigen.h"
#include "atom.h"
#include "atom_vec_ellipsoid.h"
#include "atom_vec_line.h"
@ -1959,7 +1960,7 @@ void FixRigid::setup_bodies_static()
tensor[0][2] = tensor[2][0] = all[ibody][4];
tensor[0][1] = tensor[1][0] = all[ibody][5];
ierror = MathExtra::jacobi(tensor,inertia[ibody],evectors);
ierror = MathEigen::jacobi3(tensor,inertia[ibody],evectors);
if (ierror) error->all(FLERR,
"Insufficient Jacobi rotations for rigid body");