minor changes and bugfixes (#82)

* fixed bug, which overwrites tinit by the value of etemp given in the input
qcxms · Nov 21, 2023 · 65fa674 · 65fa674
1 parent 7580196
commit 65fa674
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Showing 2 changed files with 1 addition and 8 deletions.
diff --git a/src/input.f90 b/src/input.f90
@@ -468,8 +468,7 @@ subroutine input(tstep,tmax,ntraj,etemp_in,Tinit, mchrg_prod,                  &
          if ( line == 'TPSS')         func=12
          if ( line == 'REVPBE')       func=13
          if ( line == 'PBEH3C')       func=14
-         if ( line == 'BHLYP')        func=15
-
+         if ( line == 'BHLYP')        func=15  
          !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
          ! DFTB3
          if( line == 'NO-HHMOD')     hhmod=.False.
@@ -594,11 +593,6 @@ subroutine input(tstep,tmax,ntraj,etemp_in,Tinit, mchrg_prod,                  &
              call readl(line,xx,nn)
              Tinit=xx(1)
           endif
-  !       GS eTEMP
-          if(index(line,'ETEMP') /= 0)then            
-             call readl(line,xx,nn)
-             Tinit=xx(1)
-          endif
   !       NUMBER OF TRAJ.
           if(index(line,'NTRAJ') /= 0)then            
              call readl(line,xx,nn)

diff --git a/src/main.F90 b/src/main.F90
@@ -1351,7 +1351,6 @@ program QCxMS
             if(fragstate == 2) nmax = nmax0 * 0.75
           endif
 
-
           !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
           !! Pre-CID MD Loop => ESI MD
           !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!