Revision 10 src/Path_module.f90

Path_module.f90 (revision 10)
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  INTEGER(KINT), PARAMETER :: MaxFroz=100
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  REAL(KREAL), PARAMETER :: a0=0.529177249d0
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  REAL(KREAL), PARAMETER :: Unit=1.d0/a0
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  REAL(KREAL), PARAMETER :: Ang2au=a0, Au2Ang=Unit
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  REAL(KREAL) :: Pi
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 ! Frozen contains the indices of frozen atoms
......
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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!
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! Variables for periodic calculations
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!
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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! Lattice constants  
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  REAL(KREAL) :: lat_a(3), lat_b(3), lat_c(3)
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! Inverse lattice constants
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  REAL(KREAL) :: Latr(3,3)
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! FPBC : True if this is a periodic calculations
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  LOGICAL :: FPBC
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! Possible values for ka, kb, kc in VectorPer (and other periodic operations)
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  INTEGER(KINT) :: kaBeg,kaEnd,kbBeg,kbEnd,kcBeg,kcEnd
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! Number of periodic directions
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  INTEGER(KINT) :: IPer
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! Reference cartesian coordinates
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  REAL(KREAL), ALLOCATABLE :: XGeomRefPBC(:),YGeomRefPBC(:),ZGeomRefPBC(:) ! Nat
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! How shall we print the cartesian coordinates ?
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! if V_Direct='DIRECT' then we use fractional coord (ie divided by unit cell
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! vectors).
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  CHARACTER(LCHARS) :: V_direct, V_direct_write
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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!
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! Variables for VASP input/output
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!
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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  REAL(KREAL) :: lat_a(3), lat_b(3), lat_c(3)
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  REAL(KREAL), ALLOCATABLE :: X0_vasp(:),Y0_vasp(:), Z0_vasp(:) ! nat
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  REAL(KREAL) :: Latr(3,3)
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  CHARACTER(LCHARS) :: V_direct
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! AutoCart : true if user let PATH determines which atoms should be
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! described in cartesian when COORD=MIXED
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  LOGICAL :: AutoCart

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