Revision 10 src/Path.f90

Path.f90 (revision 10)
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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  LOGICAL :: Debug, Fini,Flag_Opt_Geom
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  LOGICAL :: Debug, Fini,Flag_Opt_Geom,TChk
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!  INTEGER(KINT), EXTERNAL :: Iargc
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  INTEGER(KINT), EXTERNAL ::  ConvertNumAt
......
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     If (ProgExe=="EMPTY") ProgExe="VASP"
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     UnitProg="eV"
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     ConvE=eV2kcal
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     FPBC=.TRUE.
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     IPer=3
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     Kabeg=-1
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     kaEnd=1
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     kbBeg=-1
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     kbEnd=1
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     kcBeg=-1
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     kcEnd=1
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    CASE ("TM","TURBOMOLE")
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     Prog="TURBOMOLE"
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     If (ProgExe=="EMPTY") ProgExe="jobex -c 1 -keep"
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     UnitProg="au"
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     ConvE=au2kcal
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     FPBC=.FALSE.
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    CASE ("TEST","CHAMFRE","TEST2D","LEPS")
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     ProgExe=""
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     UnitProg="au"
......
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  Call ReadInput
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  if (FPBC)  THEN
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     Allocate(XGeomRefPBC(Nat),YGeomRefPBC(Nat),ZGeomRefPBC(Nat))
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     XGeomRefPBC(1:Nat)=XyzGeomI(1,1,1:Nat)
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     YGeomRefPBC(1:Nat)=XyzGeomI(1,2,1:Nat)
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     ZGeomRefPBC(1:Nat)=XyzGeomI(1,3,1:Nat)
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     Call CheckPeriodicBound
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  END IF
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  IF (COORD=="MIXED") Call TestCart(AutoCart)
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  SELECT CASE(NFroz)
......
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     DEALLOCATE(XprimitiveF,UMatF,BTransInvF,UMat,UMat_local)
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  END IF
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  If (FPBC)   DeAllocate(XGeomRefPBC,YGeomRefPBC,ZGeomRefPBC)
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  WRITE(IOOUT,*) "Exiting Path, IOpt=",IOpt
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  Close(IOIN)

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