From bb249214837f2d605fab1ca09a15afc7cd68de98 Mon Sep 17 00:00:00 2001 From: rpseng Date: Tue, 18 Mar 2025 07:20:45 -0300 Subject: [PATCH] Fix cosmo output with gas phase disabled. --- src/solvation/cosmo_smd_output.F | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/solvation/cosmo_smd_output.F b/src/solvation/cosmo_smd_output.F index d8de8429e8..afba283448 100644 --- a/src/solvation/cosmo_smd_output.F +++ b/src/solvation/cosmo_smd_output.F @@ -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),