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.

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