Add charge and uhf information into setup #960
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Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
awvwgk
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Feb 2, 2024
src/scf_module.F90
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| @@ -479,6 +479,8 @@ subroutine scf(env, mol, wfn, basis, pcem, xtbData, solvation, & | |||
| write(env%unit,scifmt) "-> SCF convergence ",scfconv, "Eh " | |||
| write(env%unit,scifmt) "-> wf. convergence ",qconv, "e " | |||
| write(env%unit,dblfmt) "Broyden damping ",set%broydamp," " | |||
| write(env%unit,intfmt) "net charge ",set%ichrg | |||
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Is this or mol%chrg actually used?
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yeah, in principle mol%chrg is set based on the set%ichrg value, but it might be more logical to retrieve this information from mol directly.
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Thank you for the suggestion; I've updated the PR accordingly.
Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
awvwgk
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Feb 4, 2024
gorges97
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Mar 27, 2024
* Add charge and uhf information into setup Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> * change set to mol Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> --------- Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
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