Proposed changes

complete fix of #2330
#2177 changed from

W.setActive(iat);
if (rr > m_r2max)
{
  ++nRejectTemp;
  continue;
}
W.makeMoveAndCheck(iat, dr)

to

if (rr > m_r2max)
{
  ++nRejectTemp;
  continue;
}
W.makeMoveAndCheck(iat, dr)

by shifting all the computation in setActive into makeMoveAndCheck.
So the early continue caused problem. The fix moves (rr > m_r2max) check after makeMoveAndCheck.
Now the failing deterministic test passes in real build.
The complex build still fails due to diverging behaviour between fix node and fix phase approximation. I have some thoughts but not fully hammered, so I will leave the resolution later.

This bug should only affect systems with very small cell (a few atoms <10) and very large time step.

What type(s) of changes does this code introduce?

• Bugfix

Does this introduce a breaking change?

• No

What systems has this change been tested on?

Bora workstation.

Checklist

• Yes. This PR is up to date with current the current state of 'develop'