add pointer for CLI charge initialization (#834)

* add clichrg identifier Signed-off-by: Albert Katbashev <[email protected]> * refine condition Co-authored-by: Marcel Stahn <[email protected]> --------- Signed-off-by: Albert Katbashev <[email protected]> Co-authored-by: Albert Katbashev <[email protected]> Co-authored-by: Marcel Stahn <[email protected]>
grimme-lab · Jul 13, 2023 · 89dd3ed · 89dd3ed
1 parent a623800
commit 89dd3ed
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Showing 3 changed files with 9 additions and 6 deletions.
diff --git a/src/prog/main.F90 b/src/prog/main.F90
@@ -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
 

diff --git a/src/set_module.f90 b/src/set_module.f90
@@ -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
@@ -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

diff --git a/src/setparam.f90 b/src/setparam.f90
@@ -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