Chimie Théorique » Opt'n Path

SUBROUTINE TestCart(SetCart)

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

  !

  ! This subroutines looks at the displacements for atoms between

  ! images. If the total displacement is less than the atomic radius

  ! then it might be a good idea to treat this atom as CART.

  !

  ! Input:

  !        SetCart : if True then Cart list is set by TestCart

  !              (Normal use : call TestCart with AutoCart as the argument)

  !

  ! Output:

  !        None

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

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

!  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.

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

  Use Path_module

  Use Io_module

  IMPLICIT NONE

  LOGICAL, INTENT(IN) :: SetCart

  INTEGER(KINT) :: I, J, K, Iat

  REAL(KREAL) :: d

  LOGICAL, ALLOCATABLE :: TobeCart(:) ! Nat

  LOGICAL :: Debug

  INTERFACE

     function valid(string) result (isValid)

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

       logical                  :: isValid

     END function VALID

  END INTERFACE

  debug=valid('testcart')

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

  ALLOCATE(TobeCart(Nat))

  ToBeCart=.TRUE.

  ! We put first geometry as the reference

  DO I=1,NGeomI

     DO J=I+1,NGeomI

        DO K=1,Nat

           IF (ToBeCart(K)) THEN

                Iat=Atome(K)

              d=100.*sqrt((XyzGeomI(J,1,K)-XyzGeomI(I,1,K))**2+ &

                   (XyzGeomI(J,2,K)-XyzGeomI(I,2,K))**2+ &

                   (XyzGeomI(J,3,K)-XyzGeomI(I,3,K))**2)

              if (debug) WRITe(*,'(4(1X,I5),10(1X,F12.8))') k,i,j,iat,d,r_cov(iat),r_cov(iat)*fact,d/r_cov(iat)

              if ((d/r_cov(iat)).GE.0.5d0) ToBeCart(K)=.FALSE.

           END IF

        END DO

     END DO

  END DO

  If (Debug) THEN

     WRITE(*,*) "Atoms that might be described in CART"

     DO K=1,Nat

        IF (ToBeCart(K)) WRITE(*,'(I5)',ADVANCE="NO") K

     END DO

  END IF

  IF (SetCart) THEN

     WRITE(*,*) "AutoCART=T: Atoms that will be described in CART"

     K=1

     DO I=1,Nat

        If(ToBeCart(I)) THEN

           Cart(K)=I

           K=K+1

           WRITE(*,'(I5)',ADVANCE="NO") I

        END IF

     END DO

     Cart(K)=0

     Ncart=K-1

  END IF

  deallocate(tobecart)

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

END SUBROUTINE TestCart