types_kpts.f90 1.75 KB
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!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------

MODULE m_types_kpts
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  INTEGER,PARAMETER:: kpts_by_number=1
  INTEGER,PARAMETER:: kpts_by_mesh  =2
  INTEGER,PARAMETER:: kpts_by_list  =3
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  TYPE t_kpts
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     INTEGER :: specificationType 
                                  
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     !no
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     INTEGER               :: nkpt
     INTEGER               :: ntet
     REAL                  :: posScale
     LOGICAL               :: l_gamma
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     !(3,nkpt) k-vectors internal units
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     REAL,ALLOCATABLE      :: bk(:,:)
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     !(nkpts) weights
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     REAL,ALLOCATABLE      :: wtkpt(:)
     INTEGER               :: nkptf !<k-vectors in full BZ
     INTEGER               :: nkpt3(3)
     REAL                  :: kPointDensity(3) ! only used if k point set is defined as density
     REAL   ,ALLOCATABLE   :: bkf(:,:)
     INTEGER,ALLOCATABLE   :: bkp(:)
     INTEGER,ALLOCATABLE   :: bksym(:)
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     INTEGER                       :: numSpecialPoints
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     INTEGER, ALLOCATABLE          :: specialPointIndices(:)
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     CHARACTER(LEN=50),ALLOCATABLE :: specialPointNames(:)
     REAL   ,ALLOCATABLE           :: specialPoints(:,:)
     INTEGER,ALLOCATABLE           :: ntetra(:,:)
     REAL   ,ALLOCATABLE           :: voltet(:)
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     REAL   ,ALLOCATABLE           :: sc_list(:,:) !list for all information about folding of bandstructure (need for unfoldBandKPTS)((k(x,y,z),K(x,y,z),m(g1,g2,g3)),(nkpt),k_original(x,y,z))
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  ENDTYPE t_kpts

 
END MODULE m_types_kpts