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SVN archive Commit Log


Commit Date  
[r18270] by bugman

Comment fixes in the ave_pcs_tensor_ddeltaij_dc() and pcs_constant_grad() functions.

2013-01-23 15:15:15 Tree
[r18269] by bugman

Bug fix for the N-state model optimisation of populations and paramagnetic position.

The gradient from dfunc_standard() is now correctly calculated when both are optimised.

2013-01-23 15:11:51 Tree
[r18268] by bugman

Bug fix for the N-state model target functions - now copies of the gradient and Hessian are returned.

2013-01-23 15:10:21 Tree
[r18267] by bugman

Expanded the N-state model target function func_standard() docstring to include the xi derivative.

This is the partial derivative with respect to the paramagnetic centre position.

2013-01-23 15:09:34 Tree
[r18266] by bugman

The probabilities and paramagnetic position can now be simultaneously in the N-state model.

Such a combination would have previously failed to unpack the parameters correctly.

2013-01-23 10:21:27 Tree
[r18265] by bugman

Added a RelaxError to the N-state model Hessian for the optimisation of the paramagnetic position.

This is because these equations are not derived or coded yet.

2013-01-23 10:08:10 Tree
[r18264] by bugman

Removed the unused parameter scaling in the N-state model gradient and Hessian target functions.

2013-01-23 09:50:15 Tree
[r18263] by bugman

Major code simplification of the N-state model target functions.

The func_tensor_opt(), dfunc_tensor_opt(), and d2func_tensor_opt() methods have been merged with the
func_population(), dfunc_population(), and d2func_population() methods into the new func_standard(),
dfunc_standard(), and d2func_standard() methods. This halves the amount of code required to be
maintained and debugged. For the merger, the new probs_fixed class instance variable has been
created to determine when the probabilities need to be unpacked from the parameter vector.

2013-01-23 09:49:15 Tree
[r18262] by bugman

First attempt at implementing the paramagnetic centre position gradient in the N-state model.

This will be used for faster optimisation of the lanthanide position. Two new functions have been
added:
maths_fns.pcs.ave_pcs_tensor_ddeltaij_dc()
maths_fns.pcs.pcs_constant_grad()

These are used by the dfunc_*() methods of the N-state model target function class.

2013-01-22 22:07:02 Tree
[r18261] by bugman

Added some more checks to the metal_pos_opt.py N-state model system test script.

2013-01-22 20:47:41 Tree
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