Feature: Support outputting real space wave functions in Gaussian CUBE format #5140
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…p into pchg_wf_param
…p into pchg_wf_param
…p into pchg_wf_param
…p into pchg_wf_param
…p into pchg_wf_param
…p into pchg_wf_param
…p into pchg_wf_param
kirk0830
requested changes
Sep 20, 2024
AsTonyshment
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kirk0830
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Oct 8, 2024
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this PR refactors the output of wavefunction on realspace grid, make the datastructureorganizedas a standard Gaussian cube file, correct variables names to follow the latest convention in ABACUS.
this PR changes reference values of integrated test case, other developers should be informed of it.
However, there are still ill-formed functions functions with name followed by "_1", and misleading function calls. Hope will be refactored soon.
mohanchen
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mohanchen
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Oct 10, 2024
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Linked Issue
Fix #4938
What's Changed?
out_pchg,out_wfc_norm, andout_wfc_re_im. This separation makes the control flow much clearer and more intuitive.out_wfc_r=1would generate an output in an obscure and unstructured format. This PR introduces support for outputting real-space wave functions in the widely-used Gaussian CUBE format, offering greater clarity and usability. (Only support LCAO now, PW will follow later)Warnings!!!
The functionalities have not been thoroughly tested, so their correctness in certain circumstances remains uncertain. I plan to conduct further testing and address any bugs that may arise.