Chimie Théorique » Opt'n Path

  SUBROUTINE egrad_test(nat,e,geom,grad) 

! This program reads cartesian coordinates from the file Ext.in

! and print the energy (in au) and gradient (in au/Ang) in the file Ext.out

! format D25.15

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

!  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=0.001d0

! Variables

       INTEGER(KINT) :: i, iat, jat

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

       LOGICAL :: Debug

      REAL(KREAL), external :: Exyz 

  INTERFACE

     function valid(string) result (isValid)

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

       logical                  :: isValid

     END function VALID

  END INTERFACE

  debug=valid('egrad_test')

 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))

      e=Exyz(nat,Geom)

! We now calculate the gradients using numerical derivatives

      Grad=0.d0

      GradTmp=0.d0

      do iat=1,3

         do jat=1,nat

            xyztmp=geom

            do i=1,6

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

               gradTmp(jat,iat)=gradTmp(jat,iat)+IECoef(i)*Exyz(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 ==================='

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

      end 

      function Exyz(natoms,Xyz)

        use Path_module, only : order

   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) :: Exyz

      INTEGER(KINT) :: i

      REAL(KREAL) :: dCH,dNH,dCN

!      real(KREAL) :: autoA,autoeV

      real(KREAL) :: autoeV

!      parameter (autoA=0.52917715d0)

      parameter (autoeV=27.21183d0)

      real(KREAL) :: r1, r2, r3

      real(KREAL) :: Z1,Z12,V1

      real(KREAL) :: Z2,Z22,V2

      real(KREAL) :: Z3,Z32,V3

      real(KREAL) :: S1,S2,S3,S12,S22,S32,POLY

      real(KREAL) :: E1,E2,E3,HY1,HY2,HY3,SWITCH,V123

      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('exyz')

      dCN=0.

      dCH=0.

      dNH=0.

      do i=1,3

         dCN=dCN+(xyz(Order(3),i)-xyz(order(2),i))**2

         dCH=dCH+(xyz(order(1),i)-xyz(order(2),i))**2

         dNH=dNH+(xyz(order(1),i)-xyz(order(3),i))**2

      end do

      R1=sqrt(dCH)

      R2=sqrt(dCN)

      R3=sqrt(dNH)

      IF (debug.AND.First) THEN

         WRITE(*,*) "Exyz in Test, dCH,dCN,dNH:",R1,R2,R3

      END IF

!      R1=R1*autoA

!      R2=R2*autoA

!      R3=R3*autoA

!.....CH

      Z1=R1-1.0823

      Z12=Z1*Z1

      V1=-2.8521*(1.0+5.5297*Z1+8.7166*Z12+5.3082*Z1*Z12)*dexp(-5.5297*Z1)

!.....CN

      Z2=R2-1.1718

      Z22=Z2*Z2 

      V2=-7.9282*(1.0+5.2448*Z2+7.3416*Z22+4.9785*Z2*Z22)*dexp(-5.2448*Z2)

!.....NH

      Z3=R3-1.0370

      Z32=Z3*Z3

      V3=-3.9938*(1.0+3.0704*Z3)*dexp(-3.0704*Z3)

!     write(6,*) v1,v2,v3

!.....THREE BODY TERMS

      Z1=R1-1.9607

      Z2=R2-2.2794

      Z3=R3-1.8687

      S1=0.4436*Z1+0.6091*Z2+0.6575*Z3

      S2=-.8941*Z1+0.2498*Z2+0.3718*Z3

      S3=0.0622*Z1-0.7527*Z2+0.6554*Z3

      S12=S1*S1

      S22=S2*S2

      S32=S3*S3

      POLY=-3.0578*(1.0+1.9076*S1-0.5008*S2-0.0149*S3+0.6695*S12  &

          -1.3535*S22-1.0501*S32+0.2698*S1*S2-1.1120*S1*S3        &

          +1.9310*S2*S3-0.0877*S1*S12+0.0044*S2*S22+0.0700        &

          *S3*S32+0.0898*S12*S2-1.0186*S1*S22-0.0911*S12          &

          *S3+0.0017*S1*S32+0.4567*S22*S3-0.8840*S2*S32           &

          +0.3333*S1*S2*S3-0.0367*S12*S12+0.4821*S22*S22          &

          +0.2564*S32*S32-0.0017*S12*S1*S2-0.2278*S12*S22         &

          -0.1287*S1*S2*S22+0.1759*S1*S12*S3-0.0399*S12*S32       &

          -0.1447*S1*S3*S32-0.3147*S2*S22*S3+0.1233*S22*S32       &

          +0.3161*S2*S3*S32+0.0919*S12*S2*S3-0.0954*S1*S22*S3     &

          +0.1778*S1*S2*S32-0.1892*S22*S22*S2)

      E1=dexp(3.9742*Z1/2.)

      E2=dexp(4.3688*Z2/2.)

      E3=dexp(1.5176*Z3/2.)

      HY1=(E1-1.0/E1)/(E1+1.0/E1)

      HY2=(E2-1.0/E2)/(E2+1.0/E2)

      HY3=(E3-1.0/E3)/(E3+1.0/E3)

      SWITCH=(1.0-HY1)*(1.0-HY2)*(1.0-HY3)

      V123=SWITCH*POLY

!     write(6,*) v123,V1+V2+V3+V123

      Exyz=(V1+V2+V3+V123)/autoeV

      First=.FALSE.

      return

      end function Exyz

      function Exyz2(natoms,Xyz)

   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) :: Exyz

     INTEGER(KINT) :: iat, jat

     REAL(KREAL) :: Exyz2

!      real(KREAL) :: autoA,autoeV

!      parameter (autoA=0.52917715d0)

!      parameter (autoeV=27.21183d0)

      Exyz=0.

      do jat=1,natoms

         do iat=1,3

         Exyz=Exyz+(3*iat-3+jat)*xyz(jat,iat)**2

         end do

      end do

      Exyz2=Exyz

      return

      end function Exyz2