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fix for https://github.com/nwchemgit/nwchem/issues/926 #928

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Jan 2, 2024
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fix for https://github.com/nwchemgit/nwchem/issues/926 #928

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19 changes: 15 additions & 4 deletions src/NWints/rel/set_modelpotential_params.F
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Original file line number Diff line number Diff line change
Expand Up @@ -23,7 +23,8 @@ subroutine set_modelpotential_params(rtdb, geom, natoms)
character*32 pname
c
integer i,j,k
character*16 tagi ! tag of atom i
character*16 tagi ! tag of atom i
integer iptr
character*2 symi
character*16 elemi
double precision ci(3),chgi
Expand All @@ -41,8 +42,15 @@ subroutine set_modelpotential_params(rtdb, geom, natoms)
c map the model potential onto the geometry
do i = 1,natoms
if (.not.geom_cent_get(geom,i,tagi,ci,chgi))
& call errquit(pname//'geom_cent_get failed:i',911, GEOM_ERR)
status = geom_tag_to_element(tagi,symi,elemi,atni)
& call errquit(pname//'geom_cent_get failed:i',911, GEOM_ERR)
c handle bqs
if (inp_compare(.false.,tagi(1:2),'bq')) then
iptr=3
else
iptr=1
endif
if(.not.geom_tag_to_element(tagi(iptr:),symi,elemi,atni))
& call errquit(pname//'geom_tag2elem failed:i',i, GEOM_ERR)
call inp_lcase(symi)
cinit
do k = 1,50
Expand All @@ -62,8 +70,11 @@ subroutine set_modelpotential_params(rtdb, geom, natoms)
end if
end do ! j = 1,mpmaxelem
1984 continue
if(ga_nodeid().eq.0.and.(.not.status)) write(6,'(a,i3,2x,a)')
if(ga_nodeid().eq.0.and.(.not.status)) then
write(6,'(a,i3,2x,a)')
W ' modelpotential warning: no entry found for atom ',i,tagi
call errquit(' set_modelpotential error ',0,0)
endif
end do ! i = 1,natoms
c
c set parameters in rtdb
Expand Down