Add extended XYZ file output for static run and structural optimization

[JianboLin]

We have an option for output of extended-xyz file in run types of MD simulation. But when we would like to check, save, or even visualize the atomic forces of specific geometry or during the structural optimization, add the same option in run types of static and structural optimization, would be convenient.

At present, from my tests, it works with static, cg, lbfgs, sqnm and also with cell optimization detail in https://github.com/OrderN/CONQUEST-release/issues/305

[JianboLin]

Thank you for your comment. Static calculation or structural optimization (including opt cell ) may not have large number of steps, supposing several hundred steps. And it may be also okay if we use default XYZfreq=1, in these run types (except static).

[tsuyoshi38]

Thank you for your comment. Static calculation or structural optimization (including opt cell ) may not have large number of steps, supposing several hundred steps.

I understand your point.

And it may be also okay if we use default XYZfreq=1, in these run types (except static).

But, since it might help in some cases, could you do it?

[JianboLin]

Yes, updated in the latest commit. By the way, do we also need to control output frequency of xsf file with XSFfreq in these types of run?

[JianboLin]

Thank you for your approval.