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Is shrinkgpw.py necessary? #44

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beyzalisesivdin opened this issue Dec 13, 2021 · 1 comment
Open

Is shrinkgpw.py necessary? #44

beyzalisesivdin opened this issue Dec 13, 2021 · 1 comment
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enhancement New feature or request invalid This doesn't seem right

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@beyzalisesivdin
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Can't we implement the feature of shrinkgpw.py in gpawsolve.py as an argument? For example -s argument. When you use this argument, calculations needed full wavefunctions (like electron density) will be done, at the end, this file will be changed with smaller one.

This is logical because if you use shrinkgpw.py, gpw file will have a new filename and -r argument will not be work. You must rename the gpw files.

@beyzalisesivdin beyzalisesivdin added enhancement New feature or request invalid This doesn't seem right labels Dec 13, 2021
@sblisesivdin
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We can use small gpw file size as default and full wavefunction save as an argument. For the electron density calculations, it can use full wavefunctions, but in the end, it will save smaller gpw. If the user needs full wavefunctions, he/she can use -a for example (all) to save all wavefunctions.

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enhancement New feature or request invalid This doesn't seem right
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