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abacusmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.
GNU Lesser General Public License v3.0
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Mismatch in orbital order between hamiltonian and the Orbital file #267

Closed zhang-changwei closed 1 year ago

zhang-changwei commented 1 year ago

Describe the bug

The orbital order of hamiltonian in data-sparse_SPIN0.csr arranges like:

Pz, Px, Py
Dz2, Dxz, Dyz, Dx2-y2, Dxy
Fz3, Fxz2, Fyz2, Fz(x2-y2), Fxyz, Fx(x2-3y2), Fy(3x2-y2)

While the order in Orbital file would be like:

Px, Py, Pz
D3z2-r2, Dxy, Dxz, Dx2-y2, Dyz, Dyz
F5z2-3r2, F5xz2-xr2, F5yz2-yr2, Fzx2-zy2, Fxyz, Fx3-3xy2, F3yx2-y3

Expected behavior

The orbital order of hamiltonian in data-HR-sparse_SPIN0.csr should be consistent with the order in the 'Orbital' file. As is proposed in the ISSUE#163, it would be better if abacus output Orbital file with only out_mat_hs2 flag on.

To Reproduce

Set these flags in INPUT. out_dos 1 out_mat_hs2 1

Environment

No response

Additional Context

I believe it is unnecessary to reorder the atomic orbitals when outputing mullin charges, etc. Just use the orders defined in the hamiltonian would be fine.

mohanchen commented 1 year ago

For further discussions, we will move to https://github.com/deepmodeling/abacus-develop