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Add ScanGrid section - #314

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cyberturist wants to merge 6 commits into
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cyberturist:feat/scan-grid
Open

Add ScanGrid section#314
cyberturist wants to merge 6 commits into
qmcurrents:masterfrom
cyberturist:feat/scan-grid

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Adds ScanGrid rotation scan

  1. Activate with calc=scangrid + ScanGrid(rotation){…}.
  2. Rotates the integration plane (choose rotation_axis, rotation_origin; give any two of step / nsteps / max_angle).
  3. Uses XDENS files in xdenses_path (optionally adds total density).
  4. Outputs *_scan.dat and prints angle-averaged dia/para/total for each group - needed for orbital MIRC analysis after DensityDecomposition.

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