Lattice parameters in optimization.log and bugfixes

Description

The file optimization.log now outputs the lattice parameters for convenience.

Checklist

• I have checked that my code follows the Octopus coding standards
• I have added tests for all the new features added in this request.

changed milestone to %15.0

added Feature label

assigned to @nicolastd

@martin.lueders Here comes a small merge request to add some output for the geometry optimization with cell dynamics. Do you mind having a look?

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• 38c242ef - The file optimization.log now outputs the lattice parameters for convenience.

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• ac7ffea4 - The lattice vectors were not passed in the right order, making the minimizer do a wrong job.

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changed title from Lattice parameters in optimization.log to Lattice parameters in optimization.log and bugfixes

marked the checklist item I have checked that my code follows the Octopus coding standards as completed

added Bugfix label

@martin.lueders I found another problem with the algorithm, which was preventing to relax cells: I passed the lattice vectors in a transposed order, making the implementation of FIRE (and possibly other algorithms) incompatible, as some dot products are internally done along consecutive 3 coordinates.

This also explain why I got weird results with my 6-degrees-of-freedom version of Parrinelo-Rahman dynamics...

mentioned in merge request !2542 (merged)

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approved this merge request

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• cf169aca - Automatic update of test values from testsuite app

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• 0cd6de10 - Automatic update of test values from testsuite app

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merged

mentioned in commit cdd02cf8

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