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fix potcorr keyword

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set potcorr=t when using SES
This commit is contained in:
edoapra 2025-08-26 15:04:55 -07:00
parent 4575d56b94
commit 5db4f48465
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GPG key ID: 9E6A0B70826967BA
2 changed files with 9 additions and 4 deletions
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4
src/solvation/cosmo_initialize.F
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@ -258,7 +258,6 @@ c
D cosmo_cavity = COSMO_CAVITY_VDW
cosmo_screen = COSMO_SCREEN_ST
cosmo_sccor = COSMO_SCCOR_LAGRA ! surface charge correction adapted for geometry optimzations
cosmo_ptcor = .false. ! correct potentials in case of outlying charge corrections
minbem =2
maxbem =4 ! used in Klamt-Schuurmann model but not in
! York-Karplus model
@ -300,7 +299,8 @@ c
endif
status = rtdb_get(rtdb,'cosmo:screen',mt_int,1,cosmo_screen)
status = rtdb_get(rtdb,'cosmo:sccor',mt_int,1,cosmo_sccor)
status = rtdb_get(rtdb,'cosmo:ptcor',mt_log,1,cosmo_ptcor)
if(.not.rtdb_get(rtdb,'cosmo:ptcor',mt_log,1,cosmo_ptcor))
I cosmo_ptcor = .false. ! correct potentials in case of outlying charge corrections
status = rtdb_get(rtdb,'cosmo:minbem',mt_int,1,minbem)
status = rtdb_get(rtdb,'cosmo:maxbem',mt_int,1,maxbem)
status = rtdb_get(rtdb,'cosmo:ificos',mt_int,1,ificos)

9
src/solvation/cosmo_input.F
View file

@ -380,6 +380,8 @@ c
cosmo_cavity = COSMO_CAVITY_SES
c use KS model by default when using SES cavity
do_cosmo_model=DO_COSMO_KS
c correct potential when using SES
cosmo_ptcor=.true.
else
write(luout,*)"invalid option for CAVITY, valid options are:"
write(luout,*)"- VDW for a van der Waals cavity"
@ -393,6 +395,9 @@ c use KS model by default when using SES cavity
if (.not. rtdb_put(rtdb,'cosmo:do_cosmo_model',mt_int,1,
C do_cosmo_model))
$ call errquit('cosmo_input: rtdb put failed',912, RTDB_ERR)
if (.not.
$ rtdb_put(rtdb,'cosmo:ptcor',mt_log,1,cosmo_ptcor))
$ call errquit('cosmo_input: rtdb put failed',913, RTDB_ERR)
c
c --- ndiv: specifies the division level for the triangles on
c --- sphere surface when a SES cavity is used.
@ -572,11 +577,11 @@ c
if (.not. rtdb_put(rtdb,'cosmo:sccor',mt_int,1,cosmo_sccor))
$ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR)
c
c --- no_potcor flag: for debugging purposes, disable the potential
c --- potcorr flag: use the potential
c correction associated with charge corrections
c
else if(inp_compare(.false.,'potcorr',field)) then
cosmo_ptcor=.false.
cosmo_ptcor=.true.
if (.not.
$ rtdb_put(rtdb,'cosmo:ptcor',mt_log,1,cosmo_ptcor))
$ call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR)