proj_basis = [[0, # l=0 azimuthal quantum number. Is it?
[4.0, 1.0, -1.0, 0.0, 0.0, 0.0], # 4.0 for radial length. Is it?
[2.0, 0.0, 1.0, -1.0, 0.0, 0.0], # I have no idea on the 5x5 diag block
[1.0, 0.0, 0.0, 1.0, -1.0, 0.0],
[0.5, 0.0, 0.0, 0.0, 1.0, -1.0],
[0.25, 0.0, 0.0, 0.0, 0.0, 1.0]],
[1,
[4.0, 1.0, -1.0, 0.0, 0.0, 0.0],
[2.0, 0.0, 1.0, -1.0, 0.0, 0.0],
[1.0, 0.0, 0.0, 1.0, -1.0, 0.0],
[0.5, 0.0, 0.0, 0.0, 1.0, -1.0],
[0.25, 0.0, 0.0, 0.0, 0.0, 1.0]],
[2,
[4.0, 1.0, -1.0, 0.0, 0.0, 0.0],
[2.0, 0.0, 1.0, -1.0, 0.0, 0.0],
[1.0, 0.0, 0.0, 1.0, -1.0, 0.0],
[0.5, 0.0, 0.0, 0.0, 1.0, -1.0],
[0.25, 0.0, 0.0, 0.0, 0.0, 1.0]],
]
What are the rules/conventions for this format? And if you know, could you please provide me with more references for such a convention? Thanks!
In deepks/utils.py:L17, variable
_coefcomposes_tableand thenDEFAULT_BASIS. I couldn't find out how_coefworks for basis.The furthest code block I arrived at is pyscf/gto/mole/format_basis, and I think that
[(l, ((-exp, c_1, c_2, ..),in the function comments might be related to the_coefabove.What are the rules/conventions for this format? And if you know, could you please provide me with more references for such a convention? Thanks!