Chimie Théorique » Opt'n Path

 subroutine egrad_ext(e,geomcart,gradcart)

  ! This routines calculates the energy and the gradient of

  ! a molecule, using an external code

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

!  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, renum,Order,OrderInv,AtName, Coord,ProgExe

  use Io_module

  !

  IMPLICIT NONE

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

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

  ! Nb degree of freedom

  ! Geometry at which gradient is calculated (cf FActual also)

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

  ! Gradient calculated at Geom geometry

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

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

  logical           :: debug

  REAL(KREAL) :: Pi

  INTEGER(KINT) :: iat, i, n3at

  !

  CHARACTER(132) :: FileIn,FileOut

  CHARACTER(VLCHARS), SAVE :: RunCommand

!  LOGICAL, SAVE :: FCopyRstrt=.False., FOrderChecked=.False.

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

  LOGICAL, EXTERNAL :: valid

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

  Pi=dacos(-1.0d0)

  n3at=3*nat

  debug=valid('EGRAD')

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

  RunCommand=Trim(Adjustl(ProgExe))

  FileIn=Trim(CalcName) // Trim(ISuffix)

  FileOut=Trim(CalcName) // Trim(OSuffix)

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

  ! we create the input file

  OPEN(IOTMP,File=FileIn)

  WRITE(IOTMP,'(1X,I10)') NAt

  WRITE(IOTMP,'(1X,A)') Coord

     DO I=1,Nat

        If (renum) THEN

           Iat=Order(I)

           WRITE(IOTMP,'(1X,A10,3(1X,F15.8),A)') Trim(AtName(I)),GeomCart(Iat,:)

        ELSE

           Iat=OrderInv(I)

           WRITE(IOTMP,'(1X,A10,3(1X,F15.8),A)') Trim(AtName(Iat)),GeomCart(I,:)

        END IF

     END DO

  call system(RunCommand)

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

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

  ! We first search for the forces

  READ(IOTMP,*) e

  DO I=1,Nat

     Iat=I

     IF (renum) Iat=Order(I)

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

  END DO

  CLOSE(IOTMP)

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

  RETURN

!999 CONTINUE

!  if (.NOT.Ftmp) WRITE(*,*) 'We should not be here !!!!'

!  STOP

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

end subroutine egrad_ext