Chimie Théorique » Opt'n Path

! We add Siesta (and start thinking of add CP2K)

!  as a new "energy engine" code

! TO DO to go to 1.5: finish cleaning...

! 2013 Feb Opt'n Path v1.48

! We add some keyword for more output for Geometry Optimizations

! GeomFile: name of the file to print out the geometries and their energy

! as Xyz file. (only format for now)

PROGRAM PathOpt

  LOGICAL :: FChkFrozen

  ! Energies for all points along the path at the previous iteration

  ! Maximum step allowed for this geometry

! these are used to read temporary coordinates

  LOGICAL :: FFrozen,FCart

!  INTEGER(KINT), EXTERNAL :: Iargc

  INTEGER(KINT), EXTERNAL ::  ConvertNumAt

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

  !

       OptGeom,IniHup, HupNeighbour, hesUpd, HUpdate, &

       FTan, EReac, EProd, IGeomRef, Vmd, AutoCart, DynMaxStep, &

       NMaxPtPath, FrozTol, BoxTol,CalcName,ISuffix,OSuffix, WriteVasp, &

  Namelist/cartlist/list

  Namelist/frozenlist/list

  Flag_Opt_Geom = .FALSE. ! Initialized.

        WRITE(*,*) "Input: string that indicates the type of the input geometries."

        WRITE(*,*) "Accepted values are: Cart (or Xmol or Xyz) or Vasp"

        WRITE(*,*) "Prog: string that indicates the program that will be used for energy and gradient calculations."

        WRITE(*,*) "      One example of a gaussian/mopac input should be added at the end of the"

        WRITE(*,*) "    Runmode variable"

        WRITE(*,*) "Runmode: This indicates wether one should use VASP routine to calculate the energy"

        WRITE(*,*) "       and gradient of the whole path or not. If one wants to use VASP,"

        WRITE(*,*) "       Runmode must be set to PARA."

        WRITE(*,*) "Smax: Maximum length of a step during path optimization"

        WRITE(*,*) "SThresh: Step Threshold to consider that the path is stationary"

        WRITE(*,*) "GThresh: Gradient Threshold to consider that the path is stationary, only orthogonal part is taken"

        WRITE(*,*) "      that is kept. FTan=1. corresponds to the full displacement, "

        WRITE(*,*) "IReparam: The path is not reparameterised at each iteration. This gives the frequency of reparameterization."

        WRITE(*,*) "ISpline: By default, a linear interpolation is used to generate the path."

        WRITE(*,*) "         This option indicates the first step where spline interpolation is used."

        WRITE(*,*) "      If True, a &cartlist namelist containing the list of cart atoms must be given."

        WRITE(*,*) "      By default, only frozen atoms are described in cartesian coordinates."

        WRITE(*,*) ""

        WRITE(*,*) "DynMaxStep: if TRUE, the maximum allowed step is updated at each step, for each geometry."

        WRITE(*,*) "        If energy goes up, Smax=Smax*0.8, if not Smax=Smax*1.2. "

        WRITE(*,*) "       It is ensured that the dynamical Smax is within [0.5*SMax_0,2*Smax_0]"

  END SELECT

  ! We initiliaze variables

  Pi=dacos(-1.0d0)

  Nat=1

  CalcEReac=.FALSE.

  CalcEProd=.FALSE.

  EReac=0.d0

  OptGeom=-1

  GeomFile="EMPTY"

  PathOnly=.FALSE.

  Prog='EMPTY'

  ProgExe='EMPTY'

     END IF

  END IF

     COORD='CART'

  END IF

    WRITE(*,*) "Input has been set to the default: ",INPUT

 END IF

  WriteVASP=WriteVASP.AND.((Prog=="VASP").OR.(Input=="VASP"))

  IF ((RunMode=="PARA").AND.((Prog/="GAUSSIAN").AND.(Prog/="VASP"))) THEN

  if (debug) WRITE(*,*) "DBG Main L609, Ncart,Cart",NCart,Cart

  if (debug) WRITE(*,*) "DBG Main L610, NFroz,Frozen", NFroz,Frozen

  if (NMaxPtPath.EQ.-1) then

     NMaxPtPath=min(50*NGeomF,2000)

     NMaxPtPath=max(20*NGeomF,NMaxPtPath)

  ALLOCATE(IndZmat(Nat,5),Order(Nat),Atome(Nat))

  ALLOCATE(MassAt(NAt),OrderInv(Nat))

  ! We read the initial geometries

  Call Read_Geom(input)

     Atome(I)=ConvertNumAt(AtName(I))

  END DO

  ! PFL 23 Sep 2008 ->

  ! We check that frozen atoms are really frozen, ie that their coordinates do not change

  if (debug)  WRITE(*,*) "Calling Write_path, L1002, Path.f90, IOpt=",IOpt

  Call Write_path(IOpt)

  if ((debug.AND.(prog.EQ.'VASP')).OR.WriteVasp)  Call Write_vasp(poscar)

  ! We have the geometries, the first gradients... we will generate the first hessian matrices :-)

     GradOld=Grad

     EPathOld=Energies

     ! Shall we re-parameterize the path ?

     ! PFL 2007/Apr/10 ->

     ! We call PathCreate in all cases, it will take care of the 

        END DO ! matches DO IGeom=1,NGeomF

        Call Write_path(IOpt)

        ! We update the Hessian matrices

        IF (debug) WRITE(*,*) "Updating Hessian matrices",NCoord

  WRITE(IOOUT,*) "Exiting Path, IOpt=",IOpt

END PROGRAM PathOpt