Chimie Théorique » Opt'n Path

SUBROUTINE Mixed2Cart(Nat,IndZmat,IntCoord,XyzCoord)

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

!  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, ONLY : Pi,NCart,NCoord

  IMPLICIT NONE

  INTEGER, PARAMETER :: Kint=Kind(1)

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

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

  INTEGER(KINT), INTENT(IN) :: IndZmat(Nat,5)

  REAL(KREAL), INTENT(IN) :: IntCoord(*)

  REAL(KREAL), INTENT(OUT) :: XyzCoord(Nat,3)

  INTEGER(KINT) :: I, J, Idx, IBeg, Iat

  REAl(KREAL), ALLOCATABLE :: ValZmat(:,:),XyzTmp(:,:)

  REAL(KREAL) :: d, a_val

  LOGICAL :: Debug

  INTERFACE

     function valid(string) result (isValid)

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

       logical                  :: isValid

     END function VALID

  END INTERFACE

  debug=valid('mixed2cart')

  if (debug) WRITE(*,*) "================ Entering Mixed2Cart =================="

  ALLOCATE(ValZmat(Nat,3),XyzTmp(Nat,3))

  if (debug) WRITE(*,*) "DBG Mixed2Cart, IntCoord:",IntCoord(1:NCoord)

  Idx=1

  valzmat=0.

  XyzTmp=0.

  DO I=1,NCart

     XYZTmp(I,1:3)=IntCoord(Idx:Idx+2)

     valzmat(I,1:3)=IntCoord(Idx:Idx+2)

     Idx=Idx+3

  END DO

  IBeg=NCart+1

  SELECT CASE (NCart)

  CaSE (1)

     Idx=4

     XyzTmp(2,1)=IntCoord(Idx)

     XyzTmp(2,1:3)= XyzTmp(2,1:3)+ XyzTmp(1,1:3) 

     if (Nat.GE.3) THEN

        Idx=Idx+1

        d=IntCoord(Idx)

        Idx=Idx+1

        a_val=IntCoord(Idx)

        Idx=Idx+1

        call ConvertZmat_cart_3(3,IndZmat,d,a_val,       &

             XyzTmp(1,1), XyzTmp(1,2),XyzTmp(1,3))

     ENDIF

     IBeg=4

  CASE (2)

     Idx=7

     if (Nat.GE.3) THEN

        d=IntCoord(Idx)

        idx=idx+1

        a_val=IntCoord(Idx)

        Idx=Idx+1

        call ConvertZmat_cart_3(3,IndZmat,d,a_val,       &

             XyzTmp(1,1), XyzTmp(1,2),XyzTmp(1,3))

     ENDIF

     IBeg=4

  CASE DEFAULT

     Ibeg=NCart+1

  END SELECT

  DO iat=IBeg,Nat

     ValZmat(iat,1)=IntCoord(idx)

     Idx=Idx+1

     do j=2,3

        ValZmat(iat,J)=IntCoord(idx)*180./Pi

        Idx=Idx+1

     END DO

  END DO

  DO iat=iBeg,Nat

     call ConvertZmat_cart(iat,IndZmat,ValZmat,       &

          XyzTmp(1,1), XyzTmp(1,2),XyzTmp(1,3))

  END DO

  if (debug) THEN 

     WRITE(*,*) 'DBG Mixed2Cart XyzTmp'

     DO I=1,Nat

        WRITe(*,'(1X,I3,3(1X,F10.4))') I, XyzTmp(I,1:3)

     END DO

  END IF

!  XyzCoord=Reshape(XyzTmp,(/3,Nat/),ORDER=(/2,1/))

  XyzCoord=XyzTmp

  DEALLOCATE(valzmat,xyztmp)

  if (debug) WRITE(*,*) "================ Mixed2Cart Over =================="

END SUBROUTINE Mixed2Cart