diff --git a/src/input.f90 b/src/input.f90 index 068b5b9..887899c 100644 --- 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 index 17fa3fc..9730fd1 100644 --- 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 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!