spherical averaged dft

[binghuang2018]

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?

[binghuang2018]

[from Qiming Sun's reply by email]

Is it an atomic calculation? pyscf/scf/atom_hf.py can handle spherically
averaged HF calculations. It does not support DFT. Extending this module is not
difficult. You would like pseudo code as below

class SphericalDFT(rks.RKS, atom_hf.AtomSphericAverageRHF):
    def __init__(self, mol, *args, **kwargs):
        atom_hf.AtomSphericAverageRHF.__init__(self, mol)
        rks.RKS.__init__(self, mol, *args, **kwargs)

    eig = atom_hf.AtomSphericAverageRHF.eig

    get_occ = atom_hf.AtomSphericAverageRHF.get_occ

    get_grad = atom_hf.AtomSphericAverageRHF.get_grad

For molecules, there are some functions to manipulate the occupancy for SCF in
pyscf/scf/addons.py e.g. frac_occ_ allows to assign fractional occupancies for
degenerated orbitals. Some helper functions have examples in examples/scf.

[gkc1000]

Bing: can you put this on pyscf/pyscf? I'd like to open assign this as feature request.

[binghuang2018]

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. — You are receiving this because you modified the open/close state. Reply to this email directly, view it on GitHub <#17 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AKUND5WROVSCUNSPKUY3D3LT2YEALANCNFSM5BJ2STPQ> .