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Feature Request: Support cube format real-space wave function output for Plane Wave basis set #6216

@AsTonyshment

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@AsTonyshment

Background

Currently, the LCAO basis set supports outputting real-space wave functions in cube format. However, the Plane Wave (PW) basis set still uses the outdated interface ModuleIO::write_psi_r_1, which needs to be removed in the near future (see related issue #5209: "Request: further refactor on outdated functions write_chg_r_1 and similar"). The output format of ModuleIO::write_psi_r_1 is rather casual and indiscriminate, which is unable to visualize in popular third-party software like VESTA.

This feature request proposes implementing cube format support for real-space wave function output under the PW basis set to maintain consistency and modernize the codebase.

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I will do this.

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