/src/PrintGeom.f90 - Annoter - OpenPath - Forge du Centre Blaise Pascal

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! This subroutine prints a geometry

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SUBROUTINE PrintGeom(Title,Nat,NCoord,Geom,Coord,IOOUT,Atome,Order,OrderInv,IndZmat)

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  use Path_module, only : Renum,Nom,NCart,Pi

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  IMPLICIT NONE

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  INTEGER, PARAMETER :: KINT=KIND(1)

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  INTEGER, PARAMETER :: KREAL=KIND(1.D0)

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  CHARACTER(*), INTENT(IN) :: Title

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  INTEGER(KINT), INTENT(IN) :: Nat,NCoord,IoOut

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  INTEGER(KINT), INTENT(IN) :: Atome(Nat),Order(Nat), OrderInv(Nat),IndZmat(Nat,5)

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  CHARACTER(32), INTENT(IN) :: Coord

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  REAL(KREAL), INTENT(IN) :: Geom(NCoord)

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  INTEGER(KINT) :: Idx, Iat,I,IBeg

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  LOGICAL :: Debug=.FALSE.

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  SELECT CASE (COORD)

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  CASE ("ZMAT")

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     WRITE(IOOUT,'(1X,A)') TRIM(AdjustL(Title))

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     WRITE(IOOUT,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(1,1))))

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     WRITE(IOOUT,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(2,1)))), &

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          Nom(Atome(OrderInv(indzmat(2,2)))),Geom(1)

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     WRITE(IOOUT,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(3,1)))), &

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          Nom(Atome(OrderInv(indzmat(3,2)))),Geom(2), &

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          Nom(Atome(OrderInv(indzmat(3,3)))),Geom(3)*180./Pi

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     Idx=4

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     DO Iat=4,Nat

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        WRITE(IOOUT,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(iat,1)))), &

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             Nom(Atome(OrderInv(indzmat(iat,2)))),Geom(Idx), &

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             Nom(Atome(OrderInv(indzmat(iat,3)))),Geom(Idx+1)*180./Pi, &

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             Nom(Atome(OrderInv(indzmat(iat,4)))),Geom(Idx+2)*180./Pi

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        Idx=Idx+3

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     END DO

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     if (debug) THEN

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        WRITE(*,'(1X,A)') TRIM(AdjustL(Title))

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        WRITE(*,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(1,1))))

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        WRITE(*,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(2,1)))), &

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             Nom(Atome(OrderInv(indzmat(2,2)))),Geom(1)

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        WRITE(*,'(1X,A5,3(1X,A4,1X,F14.6))') Nom(Atome(OrderInv(indzmat(3,1)))), &

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             Nom(Atome(OrderInv(indzmat(3,2)))),Geom(2), &

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             Nom(Atome(OrderInv(indzmat(3,3)))),Geom(3)*180./Pi

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        Idx=4

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        DO Iat=4,Nat

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           WRITE(*,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(iat,1)))), &

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                Nom(Atome(OrderInv(indzmat(iat,2)))),Geom(Idx), &

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                Nom(Atome(OrderInv(indzmat(iat,3)))),Geom(Idx+1)*180./Pi, &

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                Nom(Atome(OrderInv(indzmat(iat,4)))),Geom(Idx+2)*180./Pi

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           Idx=Idx+3

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        END DO

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     END IF

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  CASE ("MIXED")

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     !     WRITE(*,'(1X,A,12(1X,F10.5))') "IntCoordTmp:",Geom(1:NCoord)

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     WRITE(IOOUT,'(1X,A)') TRIM(AdjustL(Title))

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     DO I=1,NCart

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        WRITE(IOOUT,'(1X,A5,3(1X,F11.6))') Nom(Atome(OrderInv(indzmat(1,1)))) &

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             ,Geom(3*I-2:3*I)

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     END DO

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     Idx=3*NCart+1

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     SELECT CASE (NCart)

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     CASE (1)

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I=2

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        WRITE(IOOUT,'(1X,A5,3(I5,F11.6))') Nom(Atome(OrderInv(Indzmat(I,1)))), &

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             IndZmat(I,2),Geom(Idx)

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        Idx=Idx+1

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I=3

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        WRITE(IOOUT,'(1X,A5,3(I5,F11.6))') Nom(Atome(OrderInv(Indzmat(I,1)))), &

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             IndZmat(I,2),Geom(Idx),IndZmat(I,3),          &

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             Geom(Idx+1)*180./Pi

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        Idx=Idx+2

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        Ibeg=4

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     CASE (2)

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I=3

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        WRITE(IOOUT,'(1X,A5,3(I5,F11.6))') Nom(Atome(OrderInv(Indzmat(I,1)))), &

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             IndZmat(I,2),Geom(Idx),IndZmat(I,3),          &

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             Geom(Idx+1)*180./Pi

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        Idx=Idx+2

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        Ibeg=4

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     CASE DEFAULT

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        IBeg=NCart+1

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     END SELECT

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     DO I=IBeg,Nat

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        WRITE(IOOUT,'(1X,A5,3(I5,F11.6))') Nom(Atome(OrderInv(Indzmat(I,1)))), &

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             IndZmat(I,2),Geom(Idx),IndZmat(I,3),          &

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             Geom(Idx+1)*180./Pi, &

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             IndZmat(I,4),Geom(Idx+2)*180./Pi

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        Idx=Idx+3

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     END DO

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  CASE ('CART','HYBRID')

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     WRITE(IOOUT,'(1X,I5)') Nat

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     WRITE(IOOUT,'(1X,A)') TRIM(AdjustL(Title))

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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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!!! CAUTION : PFL 29.AUG.2008 ->

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        ! Old line:

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        !        WRITE(IOOUT,'(1X,A5,3(1X,F11.6))') Nom(Atome(i)), Geom(3*Iat-2:3*Iat)

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        ! uses implicitly that Geom is Geom(3,Nat) whereas it is in fact Geom(Nat,3) :-(

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        WRITE(IOOUT,'(1X,A5,3(1X,F11.6))') Nom(Atome(i)), Geom(Iat), Geom(Iat+Nat), Geom(Iat+2*Nat)

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     END DO

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  CASE ('BAKER')

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     !WRITE(IOOUT,*) "Baker coordinates are difficult to interpret. Therefore cartesian coordinates"

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     !WRITE(IOOUT,*) "Should be printed"

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     WRITE(*,*) "Baker coordinates are difficult to interpret. Therefore cartesian"

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     WRITE(*,*) "coordinates are printed above."

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  END SELECT

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END SUBROUTINE PRINTGEOM

Chimie Théorique » OpenPath

root / src / PrintGeom.f90 @ 2

-equemene
+! This subroutine prints a geometry
-equemene
+SUBROUTINE PrintGeom(Title,Nat,NCoord,Geom,Coord,IOOUT,Atome,Order,OrderInv,IndZmat)
 equemene
-equemene
+  use Path_module, only : Renum,Nom,NCart,Pi
 equemene
-equemene
+  IMPLICIT NONE
 equemene
 equemene
-equemene
+  INTEGER, PARAMETER :: KINT=KIND(1)
-equemene
+  INTEGER, PARAMETER :: KREAL=KIND(1.D0)
 equemene
-equemene
+  CHARACTER(*), INTENT(IN) :: Title
-equemene
+  INTEGER(KINT), INTENT(IN) :: Nat,NCoord,IoOut
-equemene
+  INTEGER(KINT), INTENT(IN) :: Atome(Nat),Order(Nat), OrderInv(Nat),IndZmat(Nat,5)
-equemene
+  CHARACTER(32), INTENT(IN) :: Coord
-equemene
+  REAL(KREAL), INTENT(IN) :: Geom(NCoord)
 equemene
-equemene
+  INTEGER(KINT) :: Idx, Iat,I,IBeg
-equemene
+  LOGICAL :: Debug=.FALSE.
 equemene
-equemene
+  SELECT CASE (COORD)
-equemene
+  CASE ("ZMAT")
-equemene
+     WRITE(IOOUT,'(1X,A)') TRIM(AdjustL(Title))
-equemene
+     WRITE(IOOUT,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(1,1))))
-equemene
+     WRITE(IOOUT,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(2,1)))), &
-equemene
+          Nom(Atome(OrderInv(indzmat(2,2)))),Geom(1)
-equemene
+     WRITE(IOOUT,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(3,1)))), &
-equemene
+          Nom(Atome(OrderInv(indzmat(3,2)))),Geom(2), &
-equemene
+          Nom(Atome(OrderInv(indzmat(3,3)))),Geom(3)*180./Pi
-equemene
+     Idx=4
-equemene
+     DO Iat=4,Nat
-equemene
+        WRITE(IOOUT,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(iat,1)))), &
-equemene
+             Nom(Atome(OrderInv(indzmat(iat,2)))),Geom(Idx), &
-equemene
+             Nom(Atome(OrderInv(indzmat(iat,3)))),Geom(Idx+1)*180./Pi, &
-equemene
+             Nom(Atome(OrderInv(indzmat(iat,4)))),Geom(Idx+2)*180./Pi
-equemene
+        Idx=Idx+3
-equemene
+     END DO
 equemene
 equemene
-equemene
+     if (debug) THEN
-equemene
+        WRITE(*,'(1X,A)') TRIM(AdjustL(Title))
-equemene
+        WRITE(*,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(1,1))))
-equemene
+        WRITE(*,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(2,1)))), &
-equemene
+             Nom(Atome(OrderInv(indzmat(2,2)))),Geom(1)
-equemene
+        WRITE(*,'(1X,A5,3(1X,A4,1X,F14.6))') Nom(Atome(OrderInv(indzmat(3,1)))), &
-equemene
+             Nom(Atome(OrderInv(indzmat(3,2)))),Geom(2), &
-equemene
+             Nom(Atome(OrderInv(indzmat(3,3)))),Geom(3)*180./Pi
-equemene
+        Idx=4
-equemene
+        DO Iat=4,Nat
-equemene
+           WRITE(*,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(iat,1)))), &
-equemene
+                Nom(Atome(OrderInv(indzmat(iat,2)))),Geom(Idx), &
-equemene
+                Nom(Atome(OrderInv(indzmat(iat,3)))),Geom(Idx+1)*180./Pi, &
-equemene
+                Nom(Atome(OrderInv(indzmat(iat,4)))),Geom(Idx+2)*180./Pi
-equemene
+           Idx=Idx+3
-equemene
+        END DO
-equemene
+     END IF
-equemene
+  CASE ("MIXED")
-equemene
+     !     WRITE(*,'(1X,A,12(1X,F10.5))') "IntCoordTmp:",Geom(1:NCoord)
-equemene
+     WRITE(IOOUT,'(1X,A)') TRIM(AdjustL(Title))
-equemene
+     DO I=1,NCart
-equemene
+        WRITE(IOOUT,'(1X,A5,3(1X,F11.6))') Nom(Atome(OrderInv(indzmat(1,1)))) &
-equemene
+             ,Geom(3*I-2:3*I)
-equemene
+     END DO
-equemene
+     Idx=3*NCart+1
-equemene
+     SELECT CASE (NCart)
-equemene
+     CASE (1)
-equemene
+        I=2
-equemene
+        WRITE(IOOUT,'(1X,A5,3(I5,F11.6))') Nom(Atome(OrderInv(Indzmat(I,1)))), &
-equemene
+             IndZmat(I,2),Geom(Idx)
-equemene
+        Idx=Idx+1
-equemene
+        I=3
-equemene
+        WRITE(IOOUT,'(1X,A5,3(I5,F11.6))') Nom(Atome(OrderInv(Indzmat(I,1)))), &
-equemene
+             IndZmat(I,2),Geom(Idx),IndZmat(I,3),          &
-equemene
+             Geom(Idx+1)*180./Pi
-equemene
+        Idx=Idx+2
-equemene
+        Ibeg=4
-equemene
+     CASE (2)
-equemene
+        I=3
-equemene
+        WRITE(IOOUT,'(1X,A5,3(I5,F11.6))') Nom(Atome(OrderInv(Indzmat(I,1)))), &
-equemene
+             IndZmat(I,2),Geom(Idx),IndZmat(I,3),          &
-equemene
+             Geom(Idx+1)*180./Pi
-equemene
+        Idx=Idx+2
-equemene
+        Ibeg=4
-equemene
+     CASE DEFAULT
-equemene
+        IBeg=NCart+1
-equemene
+     END SELECT
-equemene
+     DO I=IBeg,Nat
-equemene
+        WRITE(IOOUT,'(1X,A5,3(I5,F11.6))') Nom(Atome(OrderInv(Indzmat(I,1)))), &
-equemene
+             IndZmat(I,2),Geom(Idx),IndZmat(I,3),          &
-equemene
+             Geom(Idx+1)*180./Pi, &
-equemene
+             IndZmat(I,4),Geom(Idx+2)*180./Pi
-equemene
+        Idx=Idx+3
-equemene
+     END DO
-equemene
+  CASE ('CART','HYBRID')
-equemene
+     WRITE(IOOUT,'(1X,I5)') Nat
-equemene
+     WRITE(IOOUT,'(1X,A)') TRIM(AdjustL(Title))
-equemene
+     DO I=1,Nat
-equemene
+        Iat=I
-equemene
+        If (renum) Iat=Order(I)
-equemene
+!!! CAUTION : PFL 29.AUG.2008 ->
-equemene
+        ! Old line:
-equemene
+        !        WRITE(IOOUT,'(1X,A5,3(1X,F11.6))') Nom(Atome(i)), Geom(3*Iat-2:3*Iat)
-equemene
+        ! uses implicitly that Geom is Geom(3,Nat) whereas it is in fact Geom(Nat,3) :-(
-equemene
+        WRITE(IOOUT,'(1X,A5,3(1X,F11.6))') Nom(Atome(i)), Geom(Iat), Geom(Iat+Nat), Geom(Iat+2*Nat)
 equemene
-equemene
+     END DO
-equemene
+  CASE ('BAKER')
-equemene
+     !WRITE(IOOUT,*) "Baker coordinates are difficult to interpret. Therefore cartesian coordinates"
-equemene
+     !WRITE(IOOUT,*) "Should be printed"
-equemene
+     WRITE(*,*) "Baker coordinates are difficult to interpret. Therefore cartesian"
-equemene
+     WRITE(*,*) "coordinates are printed above."
-equemene
+  END SELECT
 equemene
-equemene
+END SUBROUTINE PRINTGEOM