Chimie Théorique » Opt'n Path

  Subroutine freemv(NFree,vfree)

!----------------------------------------------------------------------

!  Copyright 2003-2014 Ecole Normale Supérieure de Lyon, 

!  Centre National de la Recherche Scientifique,

!  Université Claude Bernard Lyon 1. All rights reserved.

!

!  This work is registered with the Agency for the Protection of Programs 

!  as IDDN.FR.001.100009.000.S.P.2014.000.30625

!

!  Authors: P. Fleurat-Lessard, P. Dayal

!  Contact: optnpath@gmail.com

!

! This file is part of "Opt'n Path".

!

!  "Opt'n Path" is free software: you can redistribute it and/or modify

!  it under the terms of the GNU Affero General Public License as

!  published by the Free Software Foundation, either version 3 of the License,

!  or (at your option) any later version.

!

!  "Opt'n Path" is distributed in the hope that it will be useful,

!  but WITHOUT ANY WARRANTY; without even the implied warranty of

!

!  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the

!  GNU Affero General Public License for more details.

!

!  You should have received a copy of the GNU Affero General Public License

!  along with "Opt'n Path". If not, see <http://www.gnu.org/licenses/>.

!

! Contact The Office of Technology Licensing, valorisation@ens-lyon.fr,

! for commercial licensing opportunities.

!----------------------------------------------------------------------

   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