Dimer Projection Method DIPRO for xtb #856
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…bles, workflow and framework to new environment
… messy types 'calc' and 'input' in dipro.f to new framework.
…ontinue debugging.
…ved. Dipro is basically working. Next: opt fragment read-in from xcontrol.
… spins are not det autom in xtb.
…eshhold for orb consideration.
…din for that e-thresh and apply for output write.
…or readin for that e-thresh.
…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.
…n up code and nice output.
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
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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 |
awvwgk
requested changes
Aug 28, 2023
MtoLStoN
suggested changes
Aug 29, 2023
pull request revision. Mainly fixed error handling and global types.
awvwgk
reviewed
Sep 17, 2023
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>
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
|
Thanks for adding the test. I think we may merge this now. |
MtoLStoN
approved these changes
Oct 5, 2023
awvwgk
approved these changes
Oct 5, 2023
gorges97
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Mar 27, 2024
* Incorporate the Dimer Projection Method for xTB (DIPRO) --------- 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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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.