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Dimer Projection Method DIPRO for xtb #856

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merged 40 commits into from
Oct 5, 2023
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DIPRO is now available as runtype within the xtb framework. It calculates the electronic coupling integrals J_ab and J_ab,eff from a dimer geometry according to the definition in B.Baumeier, J.Kirckpatrick, D.Andrienko, PCCP 2010, 12, 11103. DOI: 10.1039/c002337j . Those couplings may further be used for the estimation of conductivities.

demonic-daisy and others added 27 commits August 25, 2023 13:42
…bles, workflow and framework to new environment
… messy types 'calc' and 'input' in dipro.f to new framework.
…ved. Dipro is basically working. Next: opt fragment read-in from xcontrol.
…din for that e-thresh and apply for output write.
…or readin for that e-thresh. accidentally used git reset. try to recover this commuit.
…ulation to all combinations of orbs within thresh.
…ext: average over hole/electron transport and charge transfer.
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
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MtoLStoN commented Aug 28, 2023

I added a little commit to fix some of your building issues in a full-fledged version of xTB. However, it seems that your new mode is dependent on tblite and therefore our lightweight builds do not work anymore. As the dependency is obligatory, we should make the inclusion of the new dipro mode dependent on whether xTB is built with or without tblite.

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A few things need to be adapted to our xtb code framework. In addition, as mentioned, we would need to make this new mode mode dependent on the inclusion of tblite.

It would also be great if we had some tests before merging.

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@MtoLStoN MtoLStoN added this to the v6.7.0 milestone Aug 29, 2023
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Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
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Looking over this, it should be stable now. However, maybe it would be a good idea to add a test for this module?

Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
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MtoLStoN commented Oct 5, 2023

Thanks for adding the test. I think we may merge this now.

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Thanks a lot, looks ready to go from my side.

@MtoLStoN MtoLStoN merged commit 0813880 into grimme-lab:main Oct 5, 2023
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gorges97 pushed a commit to gorges97/xtb that referenced this pull request Mar 27, 2024
* Incorporate the Dimer Projection Method for xTB (DIPRO)
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Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
Co-authored-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
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3 participants