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add write_libxc_r #6293

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Merged
merged 4 commits into from
Jun 18, 2025
Merged

add write_libxc_r #6293

merged 4 commits into from
Jun 18, 2025

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linpeize
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INPUT out_xc_r>=0 will output the 0th~4th derivative of xc(r) using Libxc.

PeizeLin added 3 commits June 11, 2025 03:56
2. fix bug of write_xc_r when compiled without Libxc
3. add description in input-main.md
Conflicts:
	docs/advanced/input_files/input-main.md
@mohanchen mohanchen added Refactor Refactor ABACUS codes Input&Output Suitable for coders without knowing too many DFT details labels Jun 15, 2025
@mohanchen mohanchen merged commit 9ac5750 into deepmodeling:develop Jun 18, 2025
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Input&Output Suitable for coders without knowing too many DFT details Refactor Refactor ABACUS codes
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3 participants