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`GlobalV::NLOCAL` is forever to be 9 multiplies number of atoms in PW calculation

Open kirk0830 opened this issue 1 year ago • 0 comments

Details

I am checking code correctness of upcoming new psi initializer, while checking dimension of initialized psi, I find the GlobalV::NLOCAL is, (1+3+5)*natom, it is because when it is pw calculation, the maxial angular momentum number is supposed to be 2, therefore adding degeneracies of s, p and d, it is 9. In global_variables.cpp this variable is, created for numbering number of local basis, but for now it may lose at least half of its functionality.

Suggest give it the value of UnitCell::natomwfc or 0.

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  • [X] Yes, I have read the FAQ part on online manual.

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kirk0830 avatar Sep 17 '23 14:09 kirk0830