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Simpler integral calls for shell pairs #6

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gustavojra opened this issue Jan 10, 2022 · 1 comment
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Simpler integral calls for shell pairs #6

gustavojra opened this issue Jan 10, 2022 · 1 comment
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enhancement New feature or request good first issue Good for newcomers help wanted Extra attention is needed

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@gustavojra
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Currently, if we want the integral value of two particular shells, say the overlap, you need to do

GaussianBasis.Libcint.cint1e_ovlp_sph!(buf, Cint.([2,3]), 
bset.lc_atoms, bset.natoms, bset.lc_bas, 
bset.nbas, bset.lc_env)

It would be nice to have something simpler, a overlap! function

overlap!(buf, bset, 2, 3)

That returns the same thing.
@gustavojra gustavojra added enhancement New feature or request good first issue Good for newcomers help wanted Extra attention is needed labels Jan 10, 2022
@gustavojra
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This is done here #11

@gustavojra gustavojra mentioned this issue Jul 15, 2022
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enhancement New feature or request good first issue Good for newcomers help wanted Extra attention is needed
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