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Improve Nexus handling of excited state calculations #1365

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merged 7 commits into from Feb 7, 2019

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jtkrogel commented Feb 6, 2019

This PR improves the Nexus interface to SeeK-path for excited state calculations. The QMCPACK lab on excited states is updated to reflect the new simplified interface.

Interaction with SeeK-path is now pulled up into the Structure class. Users request SeeK-path functionality via two keywords added to generate_structure.

If keyword use_prim is set (use_prim=True), the Structure class uses SeeK-path to automatically determine the primitive cell and sets the internal axes and atomic positions to match.

If keyword add_kpath is set (add_kpath=True), the Structure class uses SeeK-path to automatically add k-points corresponding to high symmetry paths in the first BZ to the structure object. This can be used subsequently to easily perform band structure calculations and select k-points to target for QMC excited state runs.

Further refinements to the lab will be made by @kayahans following the merge of this PR.

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qmc-robot commented Feb 6, 2019

Can one of the maintainers verify this patch?

@wafflebot wafflebot bot added the in progress label Feb 6, 2019

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prckent commented Feb 7, 2019

OK to test

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ye-luo approved these changes Feb 7, 2019

@ye-luo ye-luo merged commit 1467b07 into QMCPACK:develop Feb 7, 2019

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@wafflebot wafflebot bot removed the in progress label Feb 7, 2019

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