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Can we use low dimension key word for DMET calculation of 1D chain? #15

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Jila66 opened this issue Jul 26, 2022 · 2 comments
Open

Can we use low dimension key word for DMET calculation of 1D chain? #15

Jila66 opened this issue Jul 26, 2022 · 2 comments
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enhancement New feature or request

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@Jila66
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Jila66 commented Jul 26, 2022

In the second example "02-dmet-hchain" we have a 1D chain. in PyScf we can use cell.dimension = 1 for 1D systems

I test cell.dimension = 1 for 1D H Chain by set the exxdiv = 'ewald'.
It gives the same result as dimension = 3D with large vacume size for the KRHF and KCCSD calculations, but in the DMET part it doesn't give reasonable result ( Impurity Energy ) and it converged after 70 iteration.

Now my question is:
Can we use it for DMET calculation in general or not ?
If yes, what do we must do also add cell.dimension = 1 for it?

Thanks

@zhcui
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zhcui commented Jul 26, 2022

We currently do not support low-dimensional integrals.
I think some modification of two-electron integral generation is required.

@Jila66
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Jila66 commented Jul 26, 2022

Thanks,

@zhcui zhcui added the enhancement New feature or request label Aug 1, 2022
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