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Make sure to not allow filling more electrons than orbitals available #526

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Oct 21, 2021
Merged

Make sure to not allow filling more electrons than orbitals available #526

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cc0e17b
Make sure to not allow filling more electrons than orbitals available
awvwgk Oct 21, 2021
b42d9eb
Fix error
awvwgk Oct 21, 2021
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4 changes: 4 additions & 0 deletions src/scf_module.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -336,6 +336,10 @@ subroutine scf(env, mol, wfn, basis, pcem, xtbData, solvation, &

! fill levels
if(wfn%nel.ne.0) then
if (wfn%nel > 2*basis%nao) then
call env%error("Not enough basis functions for filling orbitals", source)
return
end if
call occu(basis%nao,wfn%nel,wfn%nopen,wfn%ihomoa,wfn%ihomob,wfn%focca,wfn%foccb)
wfn%focc = wfn%focca + wfn%foccb
wfn%ihomo=wfn%ihomoa
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