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restored lagrangian multiplier correction to the energy

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for the case when the potential is not corrected
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Apra, Edoardo 2025-08-20 16:52:35 -07:00 • committed by edoapra
parent 4f8737aeda
commit 68d7a32d58
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1 changed files with 5 additions and 1 deletions
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6
src/solvation/hnd_coschg.F
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@ -1176,9 +1176,13 @@ c
elcefc = ddot(nefc,efcz,1,dbl_mb(i12),1)
c solnrg= pt5* allefc + elambda
solnrg = pt5*allefc
ecos = pt5*(atmefc-elcefc)
c COSMO contribution Alternative 2 (Ref.[1] Eq.(11))
c ecos = pt5*(atmefc-elcefc)+elambda
ecos = pt5*(atmefc-elcefc)
c add lagrangian multiplier correction to the energy
c when the potential is not corrected
c
if(.not.cosmo_ptcor) ecos=ecos+elambda
if (oprint_energies) then
write(luout,*)'Alternative 2'