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Density fit returns best possible values even if not converged.

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Is needed for Hirshfeld charges using density shape function.
This commit is contained in:
Juerg Hutter 2020-09-07 14:23:10 +02:00
parent 1777f50427
commit 538497f832
1 changed files with 1 additions and 0 deletions
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src/atom_fit.F
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@ -139,6 +139,7 @@ CONTAINS
ostate%state = 8
CALL powell_optimize(ostate%nvar, x, ostate)
CALL density_fit(density, atom, num_gto, x(1), x(2), co, ostate%f)
CALL release_opgrid(density)