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Debug complex Lanczos mode for systems with exchange and/or interall interactions #62

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merged 2 commits into from
Oct 1, 2024

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@k-ido k-ido commented Sep 16, 2024

There is a possible bug when a trial wavefunction with complex variational parameters is used for Lanczos calculations in systems with exchange and/or interall interactions.

For such systems, the energy obtained using Lanczos method becomes lower than that only using VMC but it is not as low as expected. The variance also sometimes becomes larger than that only for VMC results. ( Lowering the variance is not guaranteed in the Lanczos procedure. ) The Lanczos calculation using complex variational wavefunction with 1 sublattice structure in the Heisenberg model is an example.

The modified code in this PR seems to work well at least for the example mentioned above.

@k-ido k-ido requested a review from tmisawa September 16, 2024 08:59
@k-ido k-ido assigned tmisawa and k-ido and unassigned k-ido Sep 16, 2024
@tmisawa tmisawa merged commit 0e79814 into issp-center-dev:develop Oct 1, 2024
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