## 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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