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Support NPZ output for LCAO H(R), S(R), and DM(R)#7471

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pincher-chen:feature/out-hsr-npz
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Support NPZ output for LCAO H(R), S(R), and DM(R)#7471
pincher-chen wants to merge 1 commit into
deepmodeling:developfrom
pincher-chen:feature/out-hsr-npz

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Summary

  • Add INPUT options out_hr_npz, out_hsr_npz, and out_dm_npz.
  • Output LCAO H(R), S(R), and DM(R) matrices in NPZ format.
  • Support nspin=1, nspin=2, and nspin=4 by adding complex HContainer NPZ output.
  • Add input parsing tests and documentation entries.

Tests

  • Built with MPICH ch3, ELPA, and CNPY.
  • MODULE_IO_read_item_serial
  • LCAO Si2 nspin=1 NPZ output smoke test
  • LCAO H atom nspin=2 NPZ output smoke test
  • LCAO noncollinear H atom nspin=4 NPZ output smoke test

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