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zhisong avatar zhisong commented on September 27, 2024

This is because the axis is determined completely by the first interface. If you take the derivative w.r.t. the first interface, that applies to the axis as well.

So yes, you need to take finite difference with moving coordinate axis.

from spec.

abaillod avatar abaillod commented on September 27, 2024

Sure; I don't get however why, when implementing the force gradient for the current constraint I had to keep the axis fixed, see these lines, from the release 3.00:

SPEC/dforce.f90

Lines 708 to 712 in e63128c

LComputeAxis = .false.
WCALL(dforce, packxi,( NGdof, iposition(isymdiff,0:NGdof), Mvol, mn,iRbc(1:mn,0:Mvol),iZbs(1:mn,0:Mvol),iRbs(1:mn,0:Mvol),&
iZbc(1:mn,0:Mvol),packorunpack, LComputeAxis ) )
WCALL(dforce, dforce,( NGdof, iposition(isymdiff,0:NGdof), iforce(isymdiff,0:NGdof), .false., LComputeAxis) )

I guess there has been a change in the logic of SPEC, and the coordinate axis is now re-evaluated at every force calculation while it was not necessarily the case when I was working on the current constraint.

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zhisong avatar zhisong commented on September 27, 2024

You are correct. This feature was newly added.

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abaillod avatar abaillod commented on September 27, 2024

Thanks! I close this thread then.

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