Chimie Théorique » OpenPath

  Subroutine freemv(NFree,vfree)

  use Path_module, only : runtyp, hesupd,Hinv

  use Io_module, only : IoOut

  IMPLICIT NONE

  INTEGER, PARAMETER :: KINT=KIND(1)

  INTEGER, PARAMETER :: KREAL=KIND(1.0D0)

  INTEGER(KINT), INTENT(IN) :: Nfree

  REAL(KREAL), INTENT(OUT) :: Vfree(Nfree,Nfree)

! ======================================================================

!

! At the end, this should do:

! Construct displacement vectors that are free and which do not contain rigid motions.

! Output : vectors are orthonormal (in the non-mass-weighted metric)

! 

! For now, it just returns an identity matrix (NFree,Nfree)

! v3.94

! We delete displacements that correspond to frozen atoms

!

! ======================================================================

  logical :: debug

  integer(KINT) :: I

  interface

     function valid(string) result (isValid)

       logical                  :: isValid

       character(*), intent(in) :: string

     end function valid

  end interface

  debug=valid('vfree')

  if (debug) WRITE(*,*) "================================= Entering Vfree ==============="

  Vfree=0.d0

  DO I=1,Nfree

     Vfree(I,I)=1.d0

  END DO

  if (debug) WRITE(*,*) "================================= Exiting Vfree ==============="

 END Subroutine freemv