root / src / EgradPath.f90 @ 5
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SUBROUTINE EGradPath(Iopt,Flag_Opt_Geom) |
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! This subroutine calculates the energy+gradient for all points of |
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! the path |
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|
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use Path_module, only : ProgExe, NCoord, PROG, Nat, NGeomF, Coord, IntCoordF, & |
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IndZmat, XyzGeomF, Atome, Order, OrderInv, Latr, FrozAtoms, & |
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Grad, Energies, renum, dzdc, massat, Pi, NCART, OptReac, & |
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OptProd, IntCoordI, GeomOld_all, AtName, Unit, CalcEReac, CalcEProd |
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! GeomOld_all(NGeomF,NCoord), BTransInv (3*Nat,NCoord): used for Baker case |
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use Io_module |
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|
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IMPLICIT NONE |
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|
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INTEGER(KINT), INTENT(IN) :: Iopt |
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LOGICAL, INTENT(IN) :: Flag_Opt_Geom |
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|
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INTEGER(KINT) :: IGeom,IGeom0,IGeomF |
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CHARACTER(LCHARS) :: Line,FileInp,RunCommand |
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CHARACTER(SCHARS) :: Line2 |
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|
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REAL(KREAL), ALLOCATABLE :: GeomTmp(:),GradTmp(:) ! NCoord |
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REAL(KREAL), ALLOCATABLE :: GradCart(:) ! 3*Nat |
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REAL(KREAL), ALLOCATABLE :: PathCart(:,:) ! (3*Nat,NGeomF) |
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REAL(KREAL), ALLOCATABLE :: x(:), y(:), z(:) |
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REAL(KREAL), ALLOCATABLE :: x_k(:), y_k(:), z_k(:) |
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REAL(KREAL), ALLOCATABLE :: GeomCart(:,:) !(Nat,3) |
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REAL(KREAL), ALLOCATABLE :: GeomOld_dummy(:),GeomCart_old_dummy(:,:) |
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REAL(KREAL) :: E |
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LOGICAL :: Debug |
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LOGICAL, SAVE :: First=.TRUE. |
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|
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INTEGER(KINT) :: I, Iat, IBeg, Idx |
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REAL(KREAL) :: RTmp1, RTmp2, RTmp3 |
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INTEGER(KINT) :: Itmp1, ITmp2 |
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|
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INTERFACE |
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function valid(string) result (isValid) |
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CHARACTER(*), intent(in) :: string |
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logical :: isValid |
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END function VALID |
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END INTERFACE |
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|
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debug=valid('EGradPath')
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|
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if (debug) Call header("Entering EgradPath")
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|
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ALLOCATE(GeomTmp(NCoord)) |
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ALLOCATE(x(Nat),y(Nat),z(Nat)) |
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ALLOCATE(x_k(Nat),y_k(Nat),z_k(Nat)) |
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ALLOCATE(GeomOld_dummy(NCoord)) |
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ALLOCATE(GeomCart_old_dummy(Nat,3)) |
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|
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|
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IF (RunMode=="PARA") THEN ! matches at L315 |
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|
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ALLOCATE(GradCart(3*Nat),PathCart(3*Nat,NGeomF)) |
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|
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|
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SELECT CASE(Prog) |
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CASE ("VASP")
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! We will use the NEB routine of VASP to get all forces at once on Para8 queue |
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|
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! First, we create all the POSCAR into the 0x directories |
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|
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! With RunMode="Para" one cannot optimize reactants or products (due to Vasp constraints) |
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! so this has been done beforehand :-) |
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IGeom0=2 |
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IGeomF=NGeomF-1 |
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PathCart=0.d0 |
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|
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IF (First) THEN |
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! For the first iteration, we do write a POSCAR into 00 and 0Final |
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! Vasp needs it ! |
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First=.FALSE. |
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IGeom0=1 |
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IGeomF=NGeomF |
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END IF |
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|
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Line2="00" |
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DO IGeom=IGeom0,IGeomF |
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|
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! NOTE THAT HERE IGeom0 (IGeomF) IS NOT 1 (NGeomF) FOR NON-FIRST OPTIMIZATION. |
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! THIS WILL HAVE EFFECT ON XyzGeomF UPDATE IN BAKER CASE. |
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WRITE(Line,'(I5)') IGeom-1 |
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Idx=2-Len_TRIM(ADJUSTL(Line)) |
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FileInp=Line2(1:Idx) // TRIM(AdjustL(Line)) // "/POSCAR" |
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if (debug) WRITE(*,*) "Creating ",TRIM(FileInp) |
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OPEN(IOTMP,File=TRIM(FileInp)) |
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|
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WRITE(Line,"('Geometry ',I3,'/',I3,' for iteration ',I3)") Igeom,NgeomF,Iopt
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if (debug) WRITE(*,*) Line |
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SELECT CASE(Coord) |
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CASE ('ZMAT')
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GeomTmp=IntCoordF(IGeom,:) |
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Call Int2cart(nat,indzmat,geomTmp,PathCart(1,IGeom)) |
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CASE ('BAKER')
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GeomTmp=IntCoordF(IGeom,:) |
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! |
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IF (IOpt .EQ. 0) THEN |
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! EgradPath(...) is called only after the call of PathCreate(...) |
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! and in PathCreate, IF (MOD(IOpt,IReparam).EQ.0) (which is always |
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! true if IOpt==0), THEN ExtraPol_baker(...) is called. |
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! In ExtraPol_baker(...), XyzGeomF(...) is calculated upon converting |
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! the interpolated internal coordinates into cartesian coordinates. |
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! Thus here we don't need to reconvert the internal coordinates again |
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! to the cartesian coordinates. |
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DO I=1,Nat |
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PathCart(3*I-2,IGeom) = XyzGeomF(IGeom,1,I) |
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PathCart(3*I-1,IGeom) = XyzGeomF(IGeom,2,I) |
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PathCart(3*I,IGeom) = XyzGeomF(IGeom,3,I) |
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END DO |
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ELSE |
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! XyzGeomF(NGeomF,3,Nat). |
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x_k(:) = XyzGeomF(IGeom,1,:) |
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y_k(:) = XyzGeomF(IGeom,2,:) |
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z_k(:) = XyzGeomF(IGeom,3,:) |
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|
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!Call ConvertBakerInternal_cart(GeomOld_all(IGeom,:),IntCoordI(IGeom,:), & |
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! x_k,y_k,z_k,x,y,z) |
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! PathCart(3*Nat,NGeomF) |
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DO I=1,Nat |
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PathCart(3*I-2,IGeom) = x(I) |
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PathCart(3*I-1,IGeom) = y(I) |
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PathCart(3*I,IGeom) = z(I) |
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END DO |
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|
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XyzGeomF(IGeom,1,:)=x(:) |
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XyzGeomF(IGeom,2,:)=y(:) |
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XyzGeomF(IGeom,3,:)=z(:) |
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END IF |
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CASE ('MIXED')
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GeomTmp=IntCoordF(IGeom,:) |
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Call Mixed2cart(nat,indzmat,geomTmp,PathCart(1,IGeom)) |
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CASE ('CART','HYBRID')
|
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!!! CAUTION : PFL 29.AUG.2008 -> |
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! XyzGeomI/F stored in (NGeomI/F,3,Nat) and NOT (NGeomI/F,Nat,3) |
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! This should be made consistent !!!!!!!!!!!!!!! |
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GeomTmp=Reshape(reshape(XyzGeomF(IGeom,:,:),(/Nat,3/),ORDER=(/2,1/)),(/3*Nat/)) |
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!!! <- CAUTION : PFL 29.AUG.2008 |
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PathCart(:,IGeom)=GeomTmp |
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CASE DEFAULT |
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WRITE(*,*) "Coord=",TRIM(Coord)," not recognized. EgradPath L134. STOP" |
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STOP |
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END SELECT |
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|
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IF (debug) THEN |
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WRITE(*,*) "Calling PrintGeomVasp for geom",Igeom |
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Call PrintGeom(Line,Nat,NCoord,PathCart(1,Igeom),Coord,IoOut,Atome,Order,OrderInv,IndZmat) |
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END IF |
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Call PrintGeomVasp(Line,PathCart(1,IGeom),Latr,FrozAtoms,IoTmp) |
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|
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! IF (debug) THEN |
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! WRITE(*,*) 'DBG MAin, COORD=',TRIM(COORD), ' Igeom=',IGeom |
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! WRITE(*,'(3(1X,F9.4))') Reshape(Reshape(XyzGeomF(IGeom,:,:),(/Nat,3/),ORDER=(/2,1/)),(/3*Nat/)) |
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! WRITE(*,'(3(1X,F9.4))') Reshape(XyzGeomF(IGeom,:,:),(/3*Nat/)) |
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! DO Iat=1,Nat |
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! WRITE(*,*) XyzGeomF(IGeom,1:3,Iat) |
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! END DO |
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! END IF |
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|
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IF (debug) THEN |
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WRITE(*,*) 'DBG MAin, COORD=',TRIM(COORD),' Igeom=',IGeom,' Iopt=',Iopt |
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WRITE(*,*) GeomTmp(1:min(NCoord,9)) |
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END IF |
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|
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CLOSE(IOTMP) |
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END DO ! matches DO IGeom=IGeom0,IGeomF |
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|
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!!!!!!!!!!!!!!!!!!! |
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! |
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! We calculate the energies and gradients |
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! |
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|
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RunCommand=Trim(ProgExe) |
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if (debug) WRITE(*,*) "Launching:", TRIM(RunCommand) |
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call system(RunCommand) |
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if (debug) WRITE(*,*) "Back from:", TRIM(RunCommand) |
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|
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!!!!!!!!!!!!! |
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! |
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! We read the gradients and energies |
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! |
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IGeom0=2 |
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IGeomF=NGeomF-1 |
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Grad=0.d0 |
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|
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Line2="00" |
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DO IGeom=IGeom0,IGeomF |
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WRITE(Line,'(I5)') IGeom-1 |
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Idx=2-Len_TRIM(ADJUSTL(Line)) |
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FileInp=Line2(1:Idx) // TRIM(AdjustL(Line)) // "/OUTCAR" |
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if (debug) WRITE(*,*) "Reading E and forces from ", TRIM(FileInp) |
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OPEN(IOTMP,File=TRIM(FileInp)) |
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|
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! We first search for the forces |
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READ(IOTMP,'(A)',END=999,ERR=999) LINE |
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! We search for the last part of the OUTCAR file, after wavefunction is converged |
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DO WHILE (INDEX(LINE,'EDIFF is reached')==0) |
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READ(IOTMP,'(A)',END=999,ERR=999) LINE |
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END DO |
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READ(IOTMP,'(A)',END=999,ERR=999) LINE |
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DO WHILE (INDEX(LINE,'TOTEN')==0) |
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READ(IOTMP,'(A)',END=999,ERR=999) LINE |
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END DO |
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Line=Line(26:) |
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READ(LINE,*) E |
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if (debug) WRITE(*,'(1X,A,I5,A,F20.6)') "DBG Egrad_VASP E(",Igeom,")=",E
|
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Energies(Igeom)=E |
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|
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! We search for the forces |
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DO WHILE (INDEX(LINE,'TOTAL-FORCE')==0) |
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READ(IOTMP,'(A)',END=999,ERR=999) LINE |
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END DO |
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READ(IOTMP,'(A)',END=999,ERR=999) LINE |
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DO I=1,Nat |
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Iat=I |
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IF (renum) Iat=Order(I) |
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READ(IOTMP,*,END=999,ERR=999) Rtmp1,RTmp2,RTmp3,GradCart(3*Iat-2:3*Iat) |
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END DO |
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|
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Close(IoTmp) |
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|
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IF (debug) THEN |
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WRITE(*,*) "DBG EGRAD_VASP - GradCart=FORCES - original order" |
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DO I=1,Nat |
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Iat=Order(I) |
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WRITE(*,'(1X,I5,3(1X,F20.6))') I,GradCart(3*Iat-2:3*Iat) |
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END DO |
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WRITE(*,*) "DBG EGRAD_VASP - GradCart=FORCES - internal order" |
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DO I=1,Nat |
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Iat=Order(I) |
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WRITE(*,'(3(1X,I5),3(1X,F20.6))') I,Iat,OrderInv(I),GradCart(3*I-2:3*I) |
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END DO |
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END IF |
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|
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! VASP gives the Forces in eV/Angstrom, so we convert it into the |
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! gradient in ua/Angstrom |
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GradCart=-1.0d0*ev2Au*GradCart |
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|
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! We convert it into the right coordinate system |
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! This should be put into a subroutine (because it is also in egradient) |
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SELECT CASE (COORD) |
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CASE ("ZMAT")
|
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ALLOCATE(GradTmp(3*Nat)) |
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if (debug) WRITE(*,*) "DBG EGRAD Calling CalcBMat_int" |
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CALL CalcBmat_int(nat, PathCart(1:3*Nat,Igeom), indzmat, dzdc, massat,atome) |
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CALL ConvGrad_Cart2Int(Nat,dzdc,IndZmat,GradCart,GradTmp) |
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|
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Grad(IGeom,1)=GradTmp(4) |
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Grad(IGeom,2)=GradTmp(7) |
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! We might have troubles whith angles that are not in the [0:pi] range because, |
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! when converted to catesian coord, they do appear in the [0:Pi] range to gaussian... |
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! so that the derivative is not good, and a multiplicative factor should be added... |
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! |
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! This in fact should be taken care of in calc Bmat ... |
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! |
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IF ((IntCoordF(Igeom,3).LE.0).OR.(IntCoordF(Igeom,3).GE.Pi)) THEN |
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Grad(IGeom,3)=-1.0d0*GradTmp(8) |
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ELSE |
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Grad(IGeom,3)=GradTmp(8) |
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END IF |
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Idx=4 |
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DO I=4,Nat |
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Grad(IGeom,Idx)=GradTmp(3*i-2) |
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Grad(IGeom,Idx+1)=GradTmp(3*i-1) |
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Grad(IGeom,Idx+2)=GradTmp(3*i) |
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Idx=Idx+3 |
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END DO |
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DEALLOCATE(GradTmp) |
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! We have the gradient in Cartesian coordinates... which is ok for COORD=Cart, Hybrid |
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! but we have to convert it into internal coordinates if COORD=Baker |
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CASE ('BAKER')
|
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ALLOCATE(GradTmp(3*Nat)) |
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GradTmp=0.d0 |
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! Below is to be corrected. |
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! This is inside 'IF ((PROG=="VASP").AND.(RunMode=="PARA")) THEN' |
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!DO I=1, 3*Nat |
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! here GradTmp and Grad are gradients in Baker coordinates |
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! Not implemented IF ((PROG=="VASP").AND.(RunMode=="PARA")) |
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! GradTmp(:) = GradTmp(:) + BTransInv(:,I)*GradCart(I) |
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!END DO |
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Grad(IGeom,:) = GradTmp |
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DEALLOCATE(GradTmp) |
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CASE ('MIXED')
|
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ALLOCATE(GradTmp(3*Nat)) |
| 287 |
if (debug) WRITE(*,*) "DBG EGRAD Calling CalcBMat_mixed" |
| 288 |
CALL CalcBMat_mixed (nat,PathCart(1:3*Nat,IGeom), indzmat, dzdc, massat,atome) |
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CALL ConvGrad_Cart2Int(Nat,dzdc,IndZmat,GradCart,GradTmp) |
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DO I=1,Nat |
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WRITE(*,'(1X,3(1X,F10.5))') GradTmp(3*I-2:3*I) |
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END DO |
| 293 |
SELECT CASE (NCART) |
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CASE (1) |
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Grad(IGeom,1:3)=GradTmp(1:3) |
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Grad(IGeom,4)=GradTmp(4) |
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Grad(IGeom,5)=GradTmp(7) |
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Grad(IGeom,6)=GradTmp(8) |
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Idx=7 |
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IBeg=4 |
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CASE(2) |
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Grad(IGeom,1:3)=GradTmp(1:3) |
| 303 |
Grad(IGeom,4:6)=GradTmp(4:6) |
| 304 |
Grad(IGeom,7)=GradTmp(7) |
| 305 |
Grad(IGeom,8)=GradTmp(8) |
| 306 |
Idx=9 |
| 307 |
IBeg=4 |
| 308 |
CASE DEFAULT |
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Idx=1 |
| 310 |
IBeg=1 |
| 311 |
END SELECT |
| 312 |
DO I=IBeg,Nat |
| 313 |
Grad(IGeom,Idx)=GradTmp(3*i-2) |
| 314 |
Grad(IGeom,Idx+1)=GradTmp(3*i-1) |
| 315 |
Grad(IGeom,Idx+2)=GradTmp(3*i) |
| 316 |
Idx=Idx+3 |
| 317 |
END DO |
| 318 |
DEALLOCATE(GradTmp) |
| 319 |
CASE ("CART","HYBRID")
|
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Grad(IGeom,:)=GradCart |
| 321 |
CASE DEFAULT |
| 322 |
WRITE(*,*) "Coord=",AdjustL(Trim(COORD))," not yet implemented in EgradPath.L257.STOP" |
| 323 |
STOP |
| 324 |
END SELECT |
| 325 |
|
| 326 |
IF (debug) THEN |
| 327 |
Line='DBG Path, GradTmp' |
| 328 |
Call PrintGeom(Line,Nat,NCoord,reshape(GRad(Igeom,1:NCoord),(/Ncoord/)),Coord,6,Atome,Order,OrderInv,IndZmat) |
| 329 |
END IF |
| 330 |
END DO ! matches DO IGeom=IGeom0,IGeomF |
| 331 |
|
| 332 |
CASE ("GAUSSIAN")
|
| 333 |
! We create the output files. |
| 334 |
IGeom0=2 |
| 335 |
IGeomF=NGeomF-1 |
| 336 |
PathCart=0.d0 |
| 337 |
|
| 338 |
If (OptReac) IGeom0=1 |
| 339 |
If (OptProd) IGeomF=NGeomF |
| 340 |
|
| 341 |
OPEN(IOTMP2,File="ListJob",STATUS="REPLACE") |
| 342 |
|
| 343 |
DO Igeom=IGeom0,IGeomF |
| 344 |
! We first convert the geometry into a Cartesian one |
| 345 |
SELECT CASE(Coord) |
| 346 |
CASE ('ZMAT')
|
| 347 |
GeomTmp=IntCoordF(IGeom,:) |
| 348 |
Call Int2cart(nat,indzmat,geomTmp,PathCart(1,IGeom)) |
| 349 |
CASE ('BAKER')
|
| 350 |
GeomTmp=IntCoordF(IGeom,:) |
| 351 |
! |
| 352 |
IF (IOpt .EQ. 0) THEN |
| 353 |
! EgradPath(...) is called only after the call of PathCreate(...) |
| 354 |
! and in PathCreate, IF (MOD(IOpt,IReparam).EQ.0) (which is always |
| 355 |
! true if IOpt==0), THEN ExtraPol_baker(...) is called. |
| 356 |
! In ExtraPol_baker(...), XyzGeomF(...) is calculated upon converting |
| 357 |
! the interpolated internal coordinates into cartesian coordinates. |
| 358 |
! Thus here we don't need to reconvert the internal coordinates again |
| 359 |
! to the cartesian coordinates. |
| 360 |
DO I=1,Nat |
| 361 |
PathCart(3*I-2,IGeom) = XyzGeomF(IGeom,1,I) |
| 362 |
PathCart(3*I-1,IGeom) = XyzGeomF(IGeom,2,I) |
| 363 |
PathCart(3*I,IGeom) = XyzGeomF(IGeom,3,I) |
| 364 |
END DO |
| 365 |
ELSE |
| 366 |
|
| 367 |
! XyzGeomF(NGeomF,3,Nat). |
| 368 |
x_k(:) = XyzGeomF(IGeom,1,:) |
| 369 |
y_k(:) = XyzGeomF(IGeom,2,:) |
| 370 |
z_k(:) = XyzGeomF(IGeom,3,:) |
| 371 |
|
| 372 |
!Call ConvertBakerInternal_cart(GeomOld_all(IGeom,:),IntCoordI(IGeom,:), & |
| 373 |
! x_k,y_k,z_k,x,y,z) |
| 374 |
! PathCart(3*Nat,NGeomF) |
| 375 |
DO I=1,Nat |
| 376 |
PathCart(3*I-2,IGeom) = x(I) |
| 377 |
PathCart(3*I-1,IGeom) = y(I) |
| 378 |
PathCart(3*I,IGeom) = z(I) |
| 379 |
END DO |
| 380 |
|
| 381 |
XyzGeomF(IGeom,1,:)=x(:) |
| 382 |
XyzGeomF(IGeom,2,:)=y(:) |
| 383 |
XyzGeomF(IGeom,3,:)=z(:) |
| 384 |
END IF |
| 385 |
CASE ('MIXED')
|
| 386 |
GeomTmp=IntCoordF(IGeom,:) |
| 387 |
Call Mixed2cart(nat,indzmat,geomTmp,PathCart(1,IGeom)) |
| 388 |
CASE ('CART','HYBRID')
|
| 389 |
!!! CAUTION : PFL 29.AUG.2008 -> |
| 390 |
! XyzGeomI/F stored in (NGeomI/F,3,Nat) and NOT (NGeomI/F,Nat,3) |
| 391 |
! This should be made consistent !!!!!!!!!!!!!!! |
| 392 |
GeomTmp=Reshape(reshape(XyzGeomF(IGeom,:,:),(/Nat,3/),ORDER=(/2,1/)),(/3*Nat/)) |
| 393 |
!!! <- CAUTION : PFL 29.AUG.2008 |
| 394 |
PathCart(:,IGeom)=GeomTmp |
| 395 |
CASE DEFAULT |
| 396 |
WRITE(*,*) "Coord=",TRIM(Coord)," not recognized. EgradPath L75.STOP" |
| 397 |
STOP |
| 398 |
END SELECT |
| 399 |
|
| 400 |
WRITE(Line,'(I5)') IGeom |
| 401 |
FileInp="PathPar_" // TRIM(ADJUSTL(Line)) // ".com" |
| 402 |
WRITE(IOTMP2,'(1X,A)') TRIM(FileInp) |
| 403 |
|
| 404 |
OPEN(IOTMP,File=TRIM(FileInp)) |
| 405 |
Current => Gauss_root |
| 406 |
DO WHILE (ASSOCIATED(Current%next)) |
| 407 |
WRITE(IOTMP,'(1X,A)') Trim(current%line) |
| 408 |
WRITE(*,'(1X,A)') Trim(current%line) |
| 409 |
Current => current%next |
| 410 |
END DO |
| 411 |
|
| 412 |
WRITE(IOTMP,*) |
| 413 |
|
| 414 |
Current => Gauss_comment |
| 415 |
DO WHILE (ASSOCIATED(Current%next)) |
| 416 |
WRITE(IOTMP,'(1X,A)') Trim(current%line) |
| 417 |
Current => current%next |
| 418 |
END DO |
| 419 |
! WRITE(IOOUT,"('Geometry ',I3,'/',I3,' for iteration ',I3)"),Igeom,NgeomF,Iopt
|
| 420 |
|
| 421 |
WRITE(IOTMP,*) |
| 422 |
WRITE(IOTMP,*) Trim(Gauss_charge) |
| 423 |
|
| 424 |
DO I=1,Nat |
| 425 |
If (renum) THEN |
| 426 |
Iat=Order(I) |
| 427 |
WRITE(IOTMP,'(1X,A10,3(1X,F15.8),A)') Trim(AtName(I)) & |
| 428 |
,PathCart(Iat,IGeom),PathCart(Iat+Nat,IGeom),PathCart(Iat+2*Nat,IGeom) & |
| 429 |
,TRIM(Gauss_Paste(I)) |
| 430 |
ELSE |
| 431 |
Iat=OrderInv(I) |
| 432 |
WRITE(IOTMP,'(1X,A10,3(1X,F15.8),A)') Trim(AtName(Iat)) & |
| 433 |
,PathCart(Iat,IGeom),PathCart(Iat+Nat,IGeom),PathCart(Iat+2*Nat,IGeom) & |
| 434 |
, TRIM(Gauss_Paste(Iat)) |
| 435 |
END IF |
| 436 |
END DO |
| 437 |
|
| 438 |
WRITE(IOTMP,*) |
| 439 |
|
| 440 |
Current => Gauss_End |
| 441 |
DO WHILE (ASSOCIATED(Current%next)) |
| 442 |
WRITE(IOTMP,'(1X,A)') Trim(current%line) |
| 443 |
Current => current%next |
| 444 |
END DO |
| 445 |
|
| 446 |
WRITE(IOTMP,*) |
| 447 |
CLOSE(IOTMP) |
| 448 |
|
| 449 |
END DO |
| 450 |
|
| 451 |
Close(IOTMP2) |
| 452 |
|
| 453 |
! We launch the parallel calculations |
| 454 |
|
| 455 |
Line=Trim(ProgExe) |
| 456 |
IF (DEBUG) WRITE(*,*)'RunCommand:',TRIM(Line) |
| 457 |
call system(Line) |
| 458 |
IF (DEBUG) WRITE(*,*)'Back from RunCommand:' |
| 459 |
|
| 460 |
! We read energies and gradients from the log files |
| 461 |
|
| 462 |
DO IGeom=IGeom0,IGeomF |
| 463 |
WRITE(Line,'(I5)') IGeom |
| 464 |
FileInp="PathPar_" // TRIM(ADJUSTL(Line)) // ".log" |
| 465 |
OPEN(IOTMP,File=TRIM(FileInp)) |
| 466 |
|
| 467 |
! We first search for the forces |
| 468 |
READ(IOTMP,'(A)') LINE |
| 469 |
DO WHILE (INDEX(LINE,'Forces (Hartrees/Bohr)')==0) |
| 470 |
! here, we have a problem, because there are so many ways to write E for Gaussian :-) |
| 471 |
! but we do not really need E except if we want to weight the different points |
| 472 |
! on the path... that will be done later :-) |
| 473 |
! And I should use ConvGaussXmol ... |
| 474 |
! PFL 3rd Jan 2008 -> |
| 475 |
! I have finally upgraded the energy reading phase so that it should be able to read |
| 476 |
! many formats corresponding to HF, DFT, MP2, AM1, PM3, ONIOM with or w/o PCM |
| 477 |
! |
| 478 |
|
| 479 |
! For MP2, energy is after the last = |
| 480 |
IF ((Line(2:9)=="E2 = ")) THEN |
| 481 |
Itmp1=Index(LINE,"=",BACK=.TRUE.)+1 |
| 482 |
READ(LINE(Itmp1:),*) e |
| 483 |
END IF |
| 484 |
! For other methods, it is after the first = |
| 485 |
IF ((LINE(2:9)=='Energy= ').OR.(Line(2:9)=="SCF Done").OR.(Line(2:9)=="ONIOM: e") & |
| 486 |
.OR.(Line(2:9)==" with al") & |
| 487 |
.OR.(Line(2:31)=="Counterpoise: corrected energy")) THEN |
| 488 |
Itmp1=Index(LINE,"=")+1 |
| 489 |
READ(LINE(Itmp1:),*) e |
| 490 |
END IF |
| 491 |
! <- PFL 3 Jan 2008 |
| 492 |
READ(IOTMP,'(A)') LINE |
| 493 |
END DO |
| 494 |
READ(IOTMP,'(A)') LINE |
| 495 |
READ(IOTMP,'(A)') LINE |
| 496 |
DO I=1,Nat |
| 497 |
Iat=I |
| 498 |
IF (renum) Iat=Order(I) |
| 499 |
READ(IOTMP,*) Itmp1,ITmp2, GradCart(3*Iat-2:3*Iat) |
| 500 |
END DO |
| 501 |
|
| 502 |
! Gaussian gives the Forces in ua/a0, so we convert it into the |
| 503 |
! gradient in ua/Angstrom |
| 504 |
gradCart=-1.0d0*Unit*gradCart |
| 505 |
|
| 506 |
CLOSE(IOTMP) |
| 507 |
Energies(IGeom)=E |
| 508 |
|
| 509 |
! We convert it into the right coordinate system |
| 510 |
! This should be put into a subroutine (because it is also in egradient) |
| 511 |
SELECT CASE (COORD) |
| 512 |
CASE ("ZMAT")
|
| 513 |
ALLOCATE(GradTmp(3*Nat)) |
| 514 |
if (debug) WRITE(*,*) "DBG EGRAD Calling CalcBMat_int" |
| 515 |
CALL CalcBMat_int (nat, PathCart(1:3*Nat,Igeom), indzmat, dzdc, massat,atome) |
| 516 |
CALL ConvGrad_Cart2Int(Nat,dzdc,IndZmat,GradCart,GradTmp) |
| 517 |
|
| 518 |
Grad(IGeom,1)=GradTmp(4) |
| 519 |
Grad(IGeom,2)=GradTmp(7) |
| 520 |
! We might have troubles whith angles that are not in the [0:pi] range because, |
| 521 |
! when converted to catesian coord, they do appear in the [0:Pi] range to gaussian... |
| 522 |
! so that the derivative is not good, and a multiplicative factor should be added... |
| 523 |
! |
| 524 |
! This in fact should be taken care of in B-mat calculation... |
| 525 |
! |
| 526 |
IF ((IntCoordF(Igeom,3).LE.0).OR.(IntCoordF(Igeom,3).GE.Pi)) THEN |
| 527 |
Grad(IGeom,3)=-1.0d0*GradTmp(8) |
| 528 |
ELSE |
| 529 |
Grad(IGeom,3)=GradTmp(8) |
| 530 |
END IF |
| 531 |
Idx=4 |
| 532 |
DO I=4,Nat |
| 533 |
Grad(IGeom,Idx)=GradTmp(3*i-2) |
| 534 |
Grad(IGeom,Idx+1)=GradTmp(3*i-1) |
| 535 |
Grad(IGeom,Idx+2)=GradTmp(3*i) |
| 536 |
Idx=Idx+3 |
| 537 |
END DO |
| 538 |
DEALLOCATE(GradTmp) |
| 539 |
! We have the gradient in Cartesian coordinates... which is ok for COORD=Cart, Hybrid |
| 540 |
! but we have to convert it into internal coordinates if COORD=Baker |
| 541 |
CASE ('BAKER')
|
| 542 |
ALLOCATE(GradTmp(3*Nat)) |
| 543 |
GradTmp=0.d0 |
| 544 |
! Below is to be corrected. |
| 545 |
! This is inside 'IF ((PROG=="VASP").AND.(RunMode=="PARA")) THEN' |
| 546 |
!DO I=1, 3*Nat |
| 547 |
! here GradTmp and Grad are gradients in Baker coordinates |
| 548 |
! Not implemented IF ((PROG=="VASP").AND.(RunMode=="PARA")) |
| 549 |
! GradTmp(:) = GradTmp(:) + BTransInv(:,I)*GradCart(I) |
| 550 |
!END DO |
| 551 |
Grad(IGeom,:) = GradTmp |
| 552 |
DEALLOCATE(GradTmp) |
| 553 |
CASE ('MIXED')
|
| 554 |
ALLOCATE(GradTmp(3*Nat)) |
| 555 |
if (debug) WRITE(*,*) "DBG EGRAD Calling CalcBMat_mixed" |
| 556 |
CALL CalcBMat_mixed(nat,PathCart(1:3*Nat,IGeom), indzmat, dzdc, massat,atome) |
| 557 |
CALL ConvGrad_Cart2Int(Nat,dzdc,IndZmat,GradCart,GradTmp) |
| 558 |
DO I=1,Nat |
| 559 |
WRITE(*,'(1X,3(1X,F10.5))') GradTmp(3*I-2:3*I) |
| 560 |
END DO |
| 561 |
SELECT CASE (NCART) |
| 562 |
CASE (1) |
| 563 |
Grad(IGeom,1:3)=GradTmp(1:3) |
| 564 |
Grad(IGeom,4)=GradTmp(4) |
| 565 |
Grad(IGeom,5)=GradTmp(7) |
| 566 |
Grad(IGeom,6)=GradTmp(8) |
| 567 |
Idx=7 |
| 568 |
IBeg=4 |
| 569 |
CASE(2) |
| 570 |
Grad(IGeom,1:3)=GradTmp(1:3) |
| 571 |
Grad(IGeom,4:6)=GradTmp(4:6) |
| 572 |
Grad(IGeom,7)=GradTmp(7) |
| 573 |
Grad(IGeom,8)=GradTmp(8) |
| 574 |
Idx=9 |
| 575 |
IBeg=4 |
| 576 |
CASE DEFAULT |
| 577 |
Idx=1 |
| 578 |
IBeg=1 |
| 579 |
END SELECT |
| 580 |
DO I=IBeg,Nat |
| 581 |
Grad(IGeom,Idx)=GradTmp(3*i-2) |
| 582 |
Grad(IGeom,Idx+1)=GradTmp(3*i-1) |
| 583 |
Grad(IGeom,Idx+2)=GradTmp(3*i) |
| 584 |
Idx=Idx+3 |
| 585 |
END DO |
| 586 |
DEALLOCATE(GradTmp) |
| 587 |
CASE ("CART","HYBRID")
|
| 588 |
Grad(IGeom,:)=GradCart |
| 589 |
CASE DEFAULT |
| 590 |
WRITE(*,*) "Coord=",AdjustL(Trim(COORD))," not yet implemented in EgradPath.L257.STOP" |
| 591 |
STOP |
| 592 |
END SELECT |
| 593 |
|
| 594 |
IF (debug) THEN |
| 595 |
Line='DBG Path, GradTmp' |
| 596 |
Call PrintGeom(Line,Nat,NCoord,reshape(GRad(Igeom,1:NCoord),(/Ncoord/)),Coord,6,Atome,Order,OrderInv,IndZmat) |
| 597 |
END IF |
| 598 |
|
| 599 |
END DO |
| 600 |
|
| 601 |
CASE DEFAULT |
| 602 |
WRITE(*,*) "Prog=",TRIM(Prog)," not yet supported for Para mode." |
| 603 |
STOP |
| 604 |
END SELECT |
| 605 |
|
| 606 |
DEALLOCATE(GradCart,PathCart) |
| 607 |
|
| 608 |
ELSE ! matches IF (RunMode=="PARA") THEN |
| 609 |
! We will launch all calculations sequentially |
| 610 |
ALLOCATE(GradTmp(NCoord)) |
| 611 |
GeomOld_dummy=0.d0 ! Internal coordinates |
| 612 |
GeomCart_old_dummy=0.d0 |
| 613 |
! We have the new path, we calculate its energy and gradient |
| 614 |
IGeom0=2 |
| 615 |
IGeomF=NGeomF-1 |
| 616 |
IF (OptReac.OR.CalcEReac) IGeom0=1 |
| 617 |
IF (OptProd.OR.CalcEProd) IGeomF=NGeomF |
| 618 |
CalcEReac=.FALSE. |
| 619 |
CalcEProd=.FALSE. |
| 620 |
ALLOCATE(GeomCart(Nat,3)) |
| 621 |
|
| 622 |
DO IGeom=IGeom0,IGeomF |
| 623 |
WRITE(Line,"('Geometry ',I3,'/',I3,' for iteration ',I3)") Igeom,NgeomF,Iopt
|
| 624 |
if (debug) WRITE(*,*) Line |
| 625 |
SELECT CASE(Coord) |
| 626 |
CASE ('ZMAT','MIXED')
|
| 627 |
GeomTmp=IntCoordF(IGeom,:) |
| 628 |
CASE ('BAKER')
|
| 629 |
GeomTmp=IntCoordF(IGeom,:) |
| 630 |
CASE ('CART','HYBRID')
|
| 631 |
!!! CAUTION : PFL 29.AUG.2008 -> |
| 632 |
! XyzGeomI/F stored in (NGeomI/F,3,Nat) and NOT (NGeomI/F,Nat,3) |
| 633 |
! This should be made consistent !!!!!!!!!!!!!!! |
| 634 |
GeomTmp=Reshape(reshape(XyzGeomF(IGeom,:,:),(/Nat,3/),ORDER=(/2,1/)),(/3*Nat/)) |
| 635 |
! GeomTmp=Reshape(XyzGeomF(IGeom,:,:),(/3*Nat/)) |
| 636 |
!!! <- CAUTION : PFL 29.AUG.2008 |
| 637 |
CASE DEFAULT |
| 638 |
WRITE(*,*) "Coord=",TRIM(Coord)," not recognized in EgradPath. L299" |
| 639 |
STOP |
| 640 |
END SELECT |
| 641 |
|
| 642 |
!if (debug) WRITE(*,*) "Calling PrintGeom" |
| 643 |
!Call PrintGeom(Line,Nat,NCoord,GeomTmp,Coord,IoOut,Atome,Order,OrderInv,IndZmat) |
| 644 |
|
| 645 |
! IF (debug) THEN |
| 646 |
! WRITE(*,*) 'DBG Main, COORD=',TRIM(COORD), ' Igeom=',IGeom |
| 647 |
! WRITE(*,'(3(1X,F9.4))') Reshape(Reshape(XyzGeomF(IGeom,:,:),(/Nat,3/),ORDER=(/2,1/)),(/3*Nat/)) |
| 648 |
! WRITE(*,'(3(1X,F9.4))') Reshape(XyzGeomF(IGeom,:,:),(/3*Nat/)) |
| 649 |
! DO Iat=1,Nat |
| 650 |
! WRITE(*,*) XyzGeomF(IGeom,1:3,Iat) |
| 651 |
! END DO |
| 652 |
! END IF |
| 653 |
|
| 654 |
IF (debug) THEN |
| 655 |
WRITE(*,*) 'DBG Main, COORD=',TRIM(COORD),' IGeom=',IGeom,' Iopt=',Iopt |
| 656 |
WRITE(*,*) GeomTmp(1:min(NCoord,12)) |
| 657 |
END IF |
| 658 |
|
| 659 |
GeomCart=0.d0 |
| 660 |
IF(IOpt .EQ. 1) Then |
| 661 |
Print *, 'GeomTmp=' |
| 662 |
WRITE(*,'(12(1X,F6.3))') GeomTmp |
| 663 |
Print *, 'GeomCart=' |
| 664 |
WRITE(*,'(12(1X,F6.3))') GeomCart |
| 665 |
END IF |
| 666 |
|
| 667 |
IF (COORD.EQ.'BAKER') THEN |
| 668 |
! GradTmp is gradient and calculated in Egrad.F, INTENT(OUT). |
| 669 |
! GeomCart has INTENT(OUT) |
| 670 |
Call EGrad_baker(E,GeomTmp,GradTmp,NCoord,IGeom,IOpt,GeomCart,Flag_Opt_Geom, & |
| 671 |
GeomOld_dummy,GeomCart_old_dummy) |
| 672 |
ELSE |
| 673 |
Call EGrad(E,GeomTmp,GradTmp,NCoord,IGeom,IOpt,GeomCart,Flag_Opt_Geom) !GeomTmp=IntCoordF(IGeom,:) |
| 674 |
END IF |
| 675 |
|
| 676 |
! Egrad calls ConvertBakerInternal_cart to convert GeomTmp=IntCoordF(IGeom,:) into |
| 677 |
! GeomCart (Cartesian Coordinates) so that energy and gradients can be calculated |
| 678 |
! for each geometry. |
| 679 |
XyzGeomF(IGeom,1,:)=GeomCart(:,1) |
| 680 |
XyzGeomF(IGeom,2,:)=GeomCart(:,2) |
| 681 |
XyzGeomF(IGeom,3,:)=GeomCart(:,3) |
| 682 |
|
| 683 |
Energies(IGeom)=E |
| 684 |
|
| 685 |
if (debug) THEN |
| 686 |
Line='DBG Path, GradTmp' |
| 687 |
Call PrintGeom(Line,Nat,NCoord,GRadTmp,Coord,6,Atome,Order,OrderInv,IndZmat) |
| 688 |
END IF |
| 689 |
Grad(IGeom,:)=GradTmp |
| 690 |
END DO ! matches DO IGeom=IGeom0,IGeomF |
| 691 |
DEALLOCATE(GradTmp,GeomCart) |
| 692 |
END IF ! matches IF (RunMode=="PARA") THEN AFTER ELSE |
| 693 |
|
| 694 |
DEALLOCATE(GeomTmp) |
| 695 |
DEALLOCATE(x,y,z) |
| 696 |
DEALLOCATE(x_k,y_k,z_k) |
| 697 |
DEALLOCATE(GeomOld_dummy,GeomCart_old_dummy) |
| 698 |
if (debug) Call header('Exiting EgradPath')
|
| 699 |
RETURN |
| 700 |
999 WRITE(*,*) "EgradPath : We should not be here !" |
| 701 |
STOP |
| 702 |
|
| 703 |
END SUBROUTINE EGRADPATH |