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Added TRM geometry optimiser documentation to 'Geometry_Relaxaion.rst'#23

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JacekDziedzic merged 1 commit intoonetep-devel:mainfrom
BCAyers2000:main
Jan 30, 2026
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Added TRM geometry optimiser documentation to 'Geometry_Relaxaion.rst'#23
JacekDziedzic merged 1 commit intoonetep-devel:mainfrom
BCAyers2000:main

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@BCAyers2000
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Added Trust Region Method (TRM) documentation to the geometry relaxation
documentation, covering:

  • Quadratic model and trust region constraint equations
  • Lagrange multiplier formulation for constrained step
  • Damped BFGS Hessian update with Powell damping
  • Rotation-invariant initial Hessian from metric tensor
  • Restart capability and NEB support

@BCAyers2000
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@JacekDziedzic The documentation with a nod to the NEB as requested

@JacekDziedzic
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Amazing, @BCAyers2000! Merging now.

@JacekDziedzic JacekDziedzic merged commit 5cfc997 into onetep-devel:main Jan 30, 2026
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2 participants