Chimie Théorique » Opt'n Path

subroutine egrad_turbomole(e,geomcart,gradcart)

  ! This routines calculates the energy and the gradient of

  ! a molecule, using TurboMole

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

!  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 : Nat, AtName, unit,ProgExe,renum,order,OrderInv

  use Io_module

  IMPLICIT NONE

  ! Energy (calculated if F300K=.F., else estimated)

  REAL(KREAL), INTENT (OUT) :: e

  ! Nb degree of freedom

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

  ! Gradient calculated at Geom geometry

  REAL(KREAL), INTENT (OUT) :: gradcart(3*NAt)

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

  character(LCHARS) :: LINE

  logical           :: debug

  REAL(KREAL) :: Pi

  INTEGER(KINT) :: iat, i, n3at

  INTEGER(KINT) :: Idx

  CHARACTER(132) :: FileIn, FileOut

!  CHARACTER(3) :: SepIn=' ', SepOut=' '

  CHARACTER(VLCHARS), SAVE ::  RunCommand

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

  INTERFACE

     function valid(string) result (isValid)

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

       logical                  :: isValid

     END function VALID

  END INTERFACE

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

  Pi=dacos(-1.0d0)

  n3at=3*nat

  debug=valid('EGRAD')

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

  gradcart=0.

  E=0.

  FileIn="coord"

  FileOut="gradient"

  RunCommand=Trim(ProgExe)

  IF (DEBUG) WRITE(*,*)'RunCommand:',TRIM(RunCommand)

  ! we create the input file

  OPEN(IOTMP,File=FileIn)

  WRITE(IOTMP,'(1X,A)') '$coord'

  DO I=1,Nat

     If (renum) THEN

        Iat=Order(I)

        WRITE(IOTMP,'(1X,3(1X,F15.8),A5)') GeomCart(Iat,:)*Unit,Trim(AtName(Iat))

     ELSE

        Iat=OrderInv(I)

        WRITE(IOTMP,'(1X,3(1X,F15.8),A5)') GeomCart(I,:)*Unit,Trim(AtName(Iat))

     END IF

  END DO

  WRITE(IOTMP,'(1X,A)') '$user-defined bonds'

  WRITE(IOTMP,'(1X,A)') '$end'

  CLOSE(IOTMP)

  IF (debug) THEN

     WRITE(*,*) 'DBG EGRAD ' //  Trim(FileIn)

     call system('cat ' // Trim(FileIn))

  END IF

  call system(RunCommand)

  if (debug) WRITE(*,*) 'DBG EGRAD, back from calculation'

  ! Whatever the coordinate system, we read the cartesian gradient

  ! and we convert it to Zmat or other if needed

  OPEN(IOTMP,FILE=FileOut, STATUS='old')

! We check that gradient file is ok

  READ(IOTMP,'(A)') LINE

  Line=AdjustL(Line)

  if (Line(1:5).NE.'$grad') THEN

     WRITE(*,*) "Error with Turbomole, gradient file does not start with $grad"

     STOP

  END IF

! we read the energy

  READ(IOTMP,'(A)') LINE

! energy is after the second = sign:

!  cycle =      1    SCF energy =    -2889.2212497430   |dE/dxyz| =  0.064137

  Idx=Index(Line,'=')

  Line=Line(Idx+1:)

  Idx=Index(Line,'=')

  Line=Line(Idx+1:)

 READ(Line,*) E

! We skip the coordinates

 DO I=1,Nat

    READ(IOTMP,'(A)') LINE

 END DO

! We read the gradient

  DO I=1,Nat

     Iat=I

     IF (renum) Iat=Order(I)

     READ(IOTMP,*)  GradCart(3*Iat-2:3*Iat)

     if (debug) WRITE(*,*) "I,Iat,GradCart:",I,Iat,GradCart(3*Iat-2:3*Iat)

  END DO

! TurboMole gives the Forces in au/a0, so we convert it into the

! gradient in ua/Angstrom

  gradCart=gradCart*unit

  CLOSE(IOTMP)

  if (debug) WRITE(*,*) '================  Egrad_TurboMole Over ===================='

  RETURN

!999 CONTINUE

!  WRITE(*,*) 'We should not be here !!!!'

!  STOP

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

end subroutine egrad_TurboMole