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spherical averaged dft #17
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[from Qiming Sun's reply by email] Is it an atomic calculation? pyscf/scf/atom_hf.py can handle spherically
For molecules, there are some functions to manipulate the occupancy for SCF in |
Bing: can you put this on pyscf/pyscf? I'd like to open assign this as feature request. |
Sure thing!
…On Mon, 2 Aug 2021 at 05:09, gkc1000 ***@***.***> wrote:
Bing: can you put this on pyscf/pyscf? I'd like to open assign this as
feature request.
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Is it possible to run spherically-averaged DFT, much the same as for spherically-averaged HF using the current implementation of PySCF? Or I have to modify the relevant code for HF to suit my purpose?
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