Chimie Théorique » Opt'n Path

  SUBROUTINE egrad_test_2D(nat,e,geom,grad) 

! This program computes the energy and the gradient

! to cheat PATH we use a 3 atoms system

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

!  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) :: Nat

       REAL(KREAL), INTENT(OUT) :: E,grad(Nat*3)

       REAL(KREAL), INTENT(IN) :: Geom(Nat,3)

!     Bohr --> Angstr

!      real(KREAL), parameter :: BOHR   = 0.52917726D+00

!

! Parameters to define the surface

      INTEGER(KINT), DIMENSION(6), PARAMETER :: IECOEF = (/-1,9,-45,45,-9,1/)

      INTEGER(KINT), DIMENSION(6), PARAMETER :: ISCOEF = (/-3,-2,-1,1,2,3/)

      REAL(KREAL), PARAMETER :: hh=0.01d0

      INTEGER(KINT), PARAMETER :: IOTMP=99

! Variables

       INTEGER(KINT) :: i, iat, jat,j

       REAL(KREAL), ALLOCATABLE :: Xyztmp(:,:),GradTmp(:,:)

       LOGICAL :: Debug

       LOGICAL, save :: First

      REAL(KREAL) :: x,y

  INTERFACE

     function valid(string) result (isValid)

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

       logical                  :: isValid

     END function VALID

      function E2D(natoms,Xyz)

        use Path_module, only : order

        use Io_module, only : IOTMP

   IMPLICIT NONE

     integer, parameter :: KINT = kind(1)

     integer, parameter :: KREAL = kind(1.0d0)

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

      REAL(KREAL) ,INTENT(IN) :: Xyz(natoms,3)

      REAL(KREAL) :: E2D

    END function E2D

  END INTERFACE

  debug=valid('egrad_test_2D')

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

 if (debug) THEN

    WRITE(*,*) "Cartesian Geometry"

    DO I=1,Nat

       WRITE(*,'(1X,I5,3(1X,F12.6))') I,Geom(i,1:3)

    END DO

 END IF

      ALLOCATE(XyZTmp(Nat,3),GradTmp(Nat,3))

      if (first) THEN

         OPEN(IOTMP,File="tt")

         DO I=1, 501

            DO j=1,501

               x=(i-1.)/100.

               y=(j-1.)/100.

               xyztmp(2,1)=x

               xyztmp(3,1)=y

               write(IOTMP,*) x,y,E2D(nat,xyztmp)

            END DO

! we skip a blank line

            WRITe(IOTMP,*) 

         END DO

         CLOSE(IOTMP)

         First=.FALSE.

      END IF

      e=E2D(nat,Geom)

! We now calculate the gradients using numerical derivatives

      Grad=0.d0

      GradTmp=0.d0

      do iat=1,1

         do jat=2,nat

            xyztmp=geom

            do i=1,6

               xyztmp(jat,iat)=geom(jat,iat)+ISCoef(i)*hh

               gradTmp(jat,iat)=gradTmp(jat,iat)+IECoef(i)*E2D(nat,xyztmp)

            end do

         end do

      end do

      gradTmp=gradTmp/(60.*hh)

      do iat=1,nat

       grad(3*iat-2:3*iat)=gradTmp(iat,1:3)

      end do

 if (debug) THEN

    WRITE(*,*) "Cartesian gradient GradTmp"

    DO I=1,Nat

       WRITE(*,'(1X,I5,3(1X,F12.6))') I,Gradtmp(i,1:3)

    END DO

    WRITE(*,*) "Cartesian gradient Grad"

    WRITE(*,'(50(1X,F12.6))') Grad

 END IF

      deallocate(xyztmp,gradTmp)

 if (debug) WRITE(*,*) '================ Exiting Egrad_test_2D ==================='

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

   end SUBROUTINE egrad_test_2D

      function E2D(natoms,Xyz)

        use Io_module, only : IOTMP

   IMPLICIT NONE

     integer, parameter :: KINT = kind(1)

     integer, parameter :: KREAL = kind(1.0d0)

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

      REAL(KREAL) ,INTENT(IN) :: Xyz(natoms,3)

      REAL(KREAL) :: E,x,y, E2D

      REAL(KREAL), save :: Data(501,501)

      INTEGER(KINT) :: i,j

      LOGICAL :: Debug

      LOGICAL, SAVE :: First=.TRUE.

  INTERFACE

     function valid(string) result (isValid)

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

       logical                  :: isValid

     END function VALID

  END INTERFACE

  debug=valid('e2D')

 if (First) THEN

! we read the data

   open(IOTMP,File="CCSDT.subtr.reg")

   DO I=1, 501

    DO j=1,501

     READ(IOTMP,*) x,y,E

     Data(int(x*100+0.1)+1,int(y*100+0.1)+1)=E

     write(*,*) x,y,int(x*100+0.1)+1, int(y*100+0.1)+1,E

    END DO

! we skip a blank line

     READ(IOTMP,*) 

  END DO

  CLOSE(IOTMP)

  First=.FALSE.

 END IF

    x=Xyz(2,1)

    y=Xyz(3,1)

    E2D=Data(int(x*100+0.1)+1,int(y*100+0.1)+1)

      return

    end function E2D