Chimie Théorique » Opt'n Path

SUBROUTINE Int2Cart(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

  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(3*Nat-6)

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

  INTEGER(KINT) :: I

  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('int2cart')

   if (debug) WRITE(*,*) '================ Entering Int2Cart ==================='

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

  ValZmat=0.d0

  ValZmat(2,1)=IntCoord(1)

  ValZmat(3,1)=IntCoord(2)

  ValZmat(3,2)=IntCoord(3)*180./Pi

  DO I=4,Nat

     ValZmat(I,1)=IntCoord(3*I-8)

     ValZmat(I,2)=IntCoord(3*I-7)*180./Pi

     ValZmat(I,3)=IntCoord(3*I-6)*180./Pi

  END DO

  IF (debug) THEN

     WRITE(*,*) 'DBG Int2Cart'

     DO I=1,Nat

        WRITe(*,'(1X,I3,3(1X,I3,1X,F10.4))') IndZmat(I,1), IndZmat(I,2), ValZmat(I,1), IndZmat(I,3),&

             ValZmat(I,2), IndZmat(I,4), Valzmat(I,3)

     END DO

  END IF

  Xyztmp=0.d0

  Xyztmp(2,1)=valzmat(2,1)

  d=valzmat(3,1)

  a_val=valzmat(3,2)/180.*Pi

!              write(*,*) "aval,pi",a_val,valzmat(3,2),pi

  if (Nat.GE.3) THEN

     if (IndZmat(3,2).EQ.1)  THEN

        Xyztmp(3,1)=Xyztmp(1,1)+d*cos(a_val)

     ELSE

        Xyztmp(3,1)=Xyztmp(2,1)-d*cos(a_val)

     ENDIF

     Xyztmp(3,2)=d*sin(a_val)

  ENDIF

  !              i=1

  !                WRITE(*,*) 'TOTOCart:',i, (Xyztmp(I,J),J=1,3)

  !                WRITE(*,*) 'TOTOZma:',i, (valzmat(I,J),J=1,3)

  !              i=2

  !                WRITE(*,*) 'TOTOCart:',i, (Xyztmp(I,J),J=1,3)

  !                WRITE(*,*) 'TOTOZma:',i, (valzmat(I,J),J=1,3)

  !              i=3

  !                WRITE(*,*) 'TOTOCart:',i, (Xyztmp(I,J),J=1,3)

  !                WRITE(*,*) 'TOTOZma:',i, (valzmat(I,J),J=1,3)

  DO i=4,Nat

     call ConvertZmat_cart(i,IndZmat,valzmat,                &

          Xyztmp(1,1), Xyztmp(1,2),Xyztmp(1,3))

     !                  WRITE(*,*) 'TOTOZma:',i,IndZmat(I,1),            &

     !                        (IndZmat(I,J+1),valzmat(I,J),J=1,3)

     !                   WRITE(*,*) 'TOTOCart:',i, (Xyztmp(I,J),J=1,3)

  END DO

  IF (debug) THEN

     WRITE(*,*) 'DBG Int2Cart 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(*,*) '================ Exiting Int2cart ==================='

END SUBROUTINE Int2Cart