types_dos.f90 1.99 KB
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!--------------------------------------------------------------------------------
! Copyright (c) 2018 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_dos

IMPLICIT NONE

PRIVATE

   TYPE t_dos
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      INTEGER, ALLOCATABLE :: jsym(:,:,:)
      INTEGER, ALLOCATABLE :: ksym(:,:,:)
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      REAL,    ALLOCATABLE :: qis(:,:,:)
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      REAL,    ALLOCATABLE :: qal(:,:,:,:,:)
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      REAL,    ALLOCATABLE :: qvac(:,:,:,:)
      REAL,    ALLOCATABLE :: qvlay(:,:,:,:,:)
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      COMPLEX, ALLOCATABLE :: qstars(:,:,:,:,:,:)
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      CONTAINS
         PROCEDURE,PASS :: init => dos_init
   END TYPE t_dos

PUBLIC t_dos

CONTAINS

SUBROUTINE dos_init(thisDOS,input,atoms,dimension,kpts,vacuum)

   USE m_types_setup
   USE m_types_kpts

   IMPLICIT NONE

   CLASS(t_dos),           INTENT(INOUT) :: thisDOS
   TYPE(t_input),          INTENT(IN)    :: input
   TYPE(t_atoms),          INTENT(IN)    :: atoms
   TYPE(t_dimension),      INTENT(IN)    :: dimension
   TYPE(t_kpts),           INTENT(IN)    :: kpts
   TYPE(t_vacuum),         INTENT(IN)    :: vacuum

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   ALLOCATE(thisDOS%jsym(dimension%neigd,kpts%nkpt,input%jspins))
   ALLOCATE(thisDOS%ksym(dimension%neigd,kpts%nkpt,input%jspins))
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   ALLOCATE(thisDOS%qis(dimension%neigd,kpts%nkpt,input%jspins))
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   ALLOCATE(thisDOS%qal(0:3,atoms%ntype,dimension%neigd,kpts%nkpt,input%jspins))
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   ALLOCATE(thisDOS%qvac(dimension%neigd,2,kpts%nkpt,input%jspins))
   ALLOCATE(thisDOS%qvlay(dimension%neigd,vacuum%layerd,2,kpts%nkpt,input%jspins))
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   ALLOCATE(thisDOS%qstars(vacuum%nstars,dimension%neigd,vacuum%layerd,2,kpts%nkpt,input%jspins))
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   thisDOS%jsym = 0
   thisDOS%ksym = 0
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   thisDOS%qis = 0.0
   thisDOS%qal = 0.0
   thisDOS%qvac = 0.0
   thisDOS%qvlay = 0.0
   thisDOS%qstars = CMPLX(0.0,0.0)

END SUBROUTINE dos_init

END MODULE m_types_dos