Improve Nexus handling of excited state calculations #1365
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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.