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SES and YK not allowed, mfactor fix.

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rpseng 2025-04-12 13:05:31 -03:00 • committed by edoapra
parent c7b28dd245
commit 4033044df1
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2 changed files with 9 additions and 2 deletions
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6
src/solvation/cosmo_input.F
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@ -370,6 +370,8 @@ c
c default for each model:
c - CAVITY SES : with the Klamt-Schuurmann model
c - CAVITY VDW : with the York-Karplus model
c
c For now, SES cavity cannot be used with the YK model
c
else if(inp_compare(.false.,'cavity',field)) then
if (.not.inp_a(token))
@ -378,6 +380,10 @@ c
cosmo_cavity = COSMO_CAVITY_VDW
else if (inp_compare(.false.,'ses',token)) then
cosmo_cavity = COSMO_CAVITY_SES
c Only accept SES if the model is not YK
if(do_cosmo_model.eq.DO_COSMO_YK) call errquit(
$ "cosmo_input: SES cavity incompatible with YK method",
$ 911,INPUT_ERR)
else
write(luout,*)"invalid option for CAVITY, valid options are:"
write(luout,*)"- VDW for a van der Waals cavity"

5
src/solvation/hnd_cosmo_lib.F
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@ -803,11 +803,11 @@ c Accumulate the area on the largest segment.
if(segarea(iseg).lt.segarea(jseg)) then
segarea(jseg) = segarea(jseg) + segarea(iseg)
segarea(iseg) = zero;
exit
else
segarea(iseg) = segarea(iseg) + segarea(jseg);
segarea(jseg) = zero;
end if
exit
end if
end do
if(segarea(iseg).eq.zero) cycle
@ -818,7 +818,8 @@ c
dbl_mb(k_efcc+3*(ief-1)+2)=xyzseg(3,iseg)
dbl_mb(k_efcs+ief-1) = segarea(iseg) ! KS area
c Also store the YK variables.
c Store the YK variables as well, although they are currently unused
c because this combination is blocked in comso_input.F.
dbl_mb(k_msrf+ief-1) = segarea(iseg) ! YK area
zetai=zeta/sqrt(segarea(iseg)) ! YK zeta
dbl_mb(k_efczz+ief-1) = zetai ! YK, store zeta