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Re: velgrad

 



I don't understand how to prescribe per-component transformation rate.
For instance I want pure shear in xy plane along +x axis, i.e. constant
rate of εyx (whatever we have as definition of εyx), without volume
changes; just pure shear. What value of velGrad will achieve that?

Pure shear : velGrad =

0 1 0
1 0 0
0 0 0

Simple shear :

0 2 0
0 0 0
0 0 0


(For instance scripts/test/periodic-triax-velgrad.py, how to make pure
shear in the xy plane, without continuously decreasing y-size of the
cell? O.cell.trsf is Matrix3(0.944438,0.360025,0, 0,0.944438,0, 0,0,1),
but I would like it to be Matrix3(1,...,0,0,1,0,0,0,1). )

I'm running out. I'll try to study that in the evening.
Should not be hard.

Ciao.

Bruno


I would like to have some straightforward way, something like
trsfRate=Matrix3(0,1,0, 0,0,0, 0,0,0), which would progressively apply
just that one shear.

Cheers, Vaclav

PS read commit message for r1926 re NewtonIntegrator & getTrsfInc.




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