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Work around numerical instability of the mio N example #93

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Work around numerical instability of the mio N example #93

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vanderhe
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@vanderhe vanderhe commented Aug 8, 2024

This slight change is enough to work around the numerical instabilities encountered for the nitrogen STO basis of the mio example. In fact, it is even closer to the geometric series (0.5000 1.2051 2.9044 7.0000) suggested by skexp.

Difference to the original slateratom binary (+original exponents), as reported by skdiff:

*** Atomic data:
Onsite:         2.739e-08     1
Hubbards:       5.742e-07     1
Hubbard (s):    5.742e-07
Occupations:    0.000e+00     0

*** Integral tables:
Hamiltonian:    1.820e-06 ( 104,  9)
Overlap:        4.158e-06 ( 190,  9)

Difference to the original slateratom binary (+updated exponents), as reported by skdiff:

*** Atomic data:
Onsite:         8.272e-09     1
Hubbards:       3.631e-07     1
Hubbard (s):    3.631e-07
Occupations:    0.000e+00     0

*** Integral tables:
Hamiltonian:    3.706e-07 (  19,  5)
Overlap:        2.660e-11 (  45,  6)

Closes #92 (not really a fix though).

@vanderhe vanderhe requested a review from aradi August 8, 2024 14:59
bhourahine
bhourahine reviewed Aug 24, 2024
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Seems OK, but would be better to switch to something algorithmically more robust.

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Seems OK, but would be better to switch to something algorithmically more robust.

Yeah, this PR does not really qualify as a fix. Strictly spoken is not even the mio nitrogen anymore, but what can you do...

@vanderhe vanderhe force-pushed the fixMioNitrogenExample branch from 0633566 to 1a62f7d Compare November 19, 2024 09:25
@vanderhe vanderhe added the documentation Improvements or additions to documentation label Dec 9, 2024
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@aradi aradi Awaiting requested review from aradi

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Problematic nitrogen basis in examples
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@vanderhe @bhourahine