Feature: Add INPUT parameter bands_to_print for LCAO basis set#3934
Merged
mohanchen merged 13 commits intodeepmodeling:developfrom Apr 14, 2024
Merged
Feature: Add INPUT parameter bands_to_print for LCAO basis set#3934mohanchen merged 13 commits intodeepmodeling:developfrom
bands_to_print for LCAO basis set#3934mohanchen merged 13 commits intodeepmodeling:developfrom
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AsTonyshment
changed the title
out_band_indexout_band_index
mohanchen
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Apr 9, 2024
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Is it possible to use same input parameters for PW and LCAO? |
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Yes, this is what I'm doing at present. |
AsTonyshment
changed the title
out_band_indexbands_to_print for LCAO basis set
16 tasks
…cus-develop into fix-param-nbands-istate Fix several bugs of band-decomposed charge densities using PW basis set
… the corresponding docs
14 tasks
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Linked Issue
Fixes #2924 and #3266. Updates: Fixes #3947.
Partially implements feature support #3572.
What's changed?
bands_to_printfor LCAO basis set, akin toocp_set. This allows for selective band calculation when thecalculationkeyword is set toget_pchg.nbands_istatetemporarily ascalculation = get_wfremains unchanged.Notice
May potentially conflict with the naming in PR #3501 (PW basis set), which will be addressed and unified in subsequent updates.
Updates: Following @mohanchen's suggestion, I have standardized the INPUT parameter to
bands_to_print, and uniformly changed the input format to string. This has been updated accordingly in the PW basis set code. The docs has also been updated to reflect these changes. INPUT parameterband_print_numis deleted.