Fix: bug in charge extrapolation #5007
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mohanchen
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Aug 28, 2024
mohanchen
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@YuLiu98 next could we turn to use binary file instead of Gaussian cube to do chg_extrap? I think the latter will be precision-loss-free and will have a slight improvement on extrapolation efficiency. But we two have seen there is small problem with ultrasoft pseudopotential... |
Currently, the charge density of the last three steps is saved in memory instead of writing and reading cube files. |
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Linked Issue
Fix #5006