Feature: Support outputting partial charge and wave functions under PW basis when kpar > 1
#6242
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…across diff pools
mohanchen
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May 31, 2025
mohanchen
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Features Needed
kluophysics
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Jun 5, 2025
…W basis when `kpar > 1` (deepmodeling#6242) * Fix if_separate_k description in the doc * Use nkstot instead of nks when kpar > 1 * Fix doc: set_wf -> get_wf * Fix kpar nks -> nkstot * Fix write_cube and pgrid reduce logic * Delete cout and nks -> nkstot for out_wfc_re_im * Add parameter reduce_all_pool to control reduce behavior * Delete useless parameters in get_pchg_pw * Fix incorrect pchg when if_separate_k is false due to lack of reduce across diff pools * Add integrate test 113_PW_get_pchg_kpar * Add integrate test 114_PW_get_pchg_sepk * Add integrate test 115_PW_get_wf_kpar * Add MPI compilation macros * Update 115_PW_get_wf_kpar to avoid random behavior in CI/CD test * Change param of test 115_PW_get_wf_kpar
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Linked Issue
Fix #6227
What's changed?
Parallel_Grid::reduce, so that the operation could be done under each pool instead of pool No. zero.kpar > 1.