Modified to accept unordered molecules

See merge request s1351949/ta-dah!50

Improving performance of HPO. Lattice param, cohesieve energy and unrelaxed...

See merge request s1351949/ta-dah!49

Option to switch bond inclusion on/off in DIMER, e.g |DIMER true 1.1014 false| will run Dimer without bond being included in computations of energies and forces.

Back to Eigen 3.3.9. Changed BDCSVD to JacobiSVD. This will have performance effect on large matrices.

A little bit of tyding up. Changed how aeds are computed for 2b part such that it is consistent now with other interfaces. Also checked this agains pairwise potential (no dimer) it works for newton off.