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Fix cosmo output with gas phase disabled.

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rpseng 2025-03-18 07:20:45 -03:00 • committed by edoapra
parent fe9a5083ee
commit bb24921483
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1 changed files with 2 additions and 2 deletions
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4
src/solvation/cosmo_smd_output.F
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@ -18,7 +18,7 @@ c Standard cosmo output
c
if (.not.do_cosmo_smd) then
write(luout,911)
if (dabs(egas).gt.0.d0) then
if (dabs(egas).gt.1d-9) then
write(luout,912) egas
write(luout,913) esol
write(luout,914) (egas-esol),(egas-esol)*cau2kcal
@ -30,7 +30,7 @@ c
else ! cosmo-smd output
c
write(luout,819)
if (dabs(egas).gt.0.d0) then
if (dabs(egas).gt.1d-9) then
write(luout,820) egas
write(luout,821) (gstote-gspol)
write(luout,822) (gstote-gspol-egas),