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open-shell WBOs #833

Merged
merged 3 commits into from
Jul 16, 2023
Merged

open-shell WBOs #833

merged 3 commits into from
Jul 16, 2023

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Albkat
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@Albkat Albkat commented Jul 11, 2023 •
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  1. add Wiberg-Mayer bond orders for open-shell cases
  2. add corresponding regression test (for GFN2)

@Albkat Albkat requested review from awvwgk and MtoLStoN July 11, 2023 09:25
@Albkat Albkat added the enhancement New feature or request label Jul 11, 2023
awvwgk
awvwgk reviewed Jul 11, 2023
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src/scf_module.F90 Outdated

call get_wiberg(mol%n, basis%nao, mol%at, mol%xyz,wfn%P, S, wfn%wbo,basis%fila2)

! unrestricted case !
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That would be (restricted) open-shell rather than unrestricted. For unrestricted two spin channels are necessary

awvwgk
awvwgk approved these changes Jul 16, 2023
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Looks good to me

@awvwgk awvwgk merged commit 27203a8 into grimme-lab:main Jul 16, 2023
@Albkat Albkat deleted the wbo branch July 21, 2023 08:54
marcelmbn pushed a commit to marcelmbn/xtb that referenced this pull request Aug 15, 2023
@Albkat @marcelmbn
open-shell WBOs (grimme-lab#833)
da8ccac 
* add WBO for open-shell case

Signed-off-by: albert <[email protected]>

* add test for WBO

Signed-off-by: albert <[email protected]>

* add WBO lit refs and refine comments

---------

Signed-off-by: albert <[email protected]>
gorges97 pushed a commit to gorges97/xtb that referenced this pull request Mar 27, 2024
@Albkat @gorges97
open-shell WBOs (grimme-lab#833)
91183dc 
* add WBO for open-shell case

Signed-off-by: albert <[email protected]>

* add test for WBO

Signed-off-by: albert <[email protected]>

* add WBO lit refs and refine comments

---------

Signed-off-by: albert <[email protected]>
Signed-off-by: Johannes Gorges <[email protected]>
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@awvwgk awvwgk awvwgk approved these changes

@MtoLStoN MtoLStoN Awaiting requested review from MtoLStoN

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@Albkat @awvwgk