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add pointer for CLI charge initialization #834

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merged 2 commits into from
Jul 13, 2023
Merged

add pointer for CLI charge initialization #834

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e1bb0c5
add clichrg identifier
Bugfixe Jul 12, 2023
5d1bfe5
refine condition
Albkat Jul 13, 2023
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6 changes: 3 additions & 3 deletions src/prog/main.F90
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Expand Up @@ -346,10 +346,10 @@ subroutine xtbMain(env, argParser)

! Special CT input file case
if (mol%chrg /= 0.0_wp) then
if (set%ichrg == 0) then
set%ichrg = nint(mol%chrg)
else
if (set%clichrg) then
call env%warning("Charge in sdf/mol input was overwritten", source)
else
set%ichrg = nint(mol%chrg)
end if
end if

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8 changes: 5 additions & 3 deletions src/set_module.f90
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Expand Up @@ -1109,9 +1109,11 @@ subroutine set_chrg(env,val)


if (set1) then

set%clichrg = .true.
ind = index(val,":")

! inner:outer !
! oniom inner:outer !
if (ind.ne.0) then
if (getValue(env,val(:ind-1),idum1) .and. &
& getValue(env,val(ind+1:),idum2)) then
Expand All @@ -1122,10 +1124,10 @@ subroutine set_chrg(env,val)
call env%error('Charge could not be read from your argument',source)
endif

! normal single chrg !
! conventional !
else

! transform character into int !
! char into int !
if (getValue(env,val,idum)) then
set%ichrg = idum
else
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1 change: 1 addition & 0 deletions src/setparam.f90
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Expand Up @@ -438,6 +438,7 @@ module xtb_setparam
! information about molecule
!! ------------------------------------------------------------------------
integer :: ichrg = 0
logical :: clichrg = .false.
integer :: nalphabeta = 0

! cannot be set by .xtbrc/setblock
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