mirror of https://gitlab.com/QEF/q-e.git
97 lines
2.4 KiB
Fortran
97 lines
2.4 KiB
Fortran
!
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! Copyright (C) 2001-2003 PWSCF group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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! Y. Kanai
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!
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! mod. smd_variables ==> see Modules/path_variables.f90
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! mod. smd_rep
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! mod. smd_ene
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!
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!--------------------------------------------------------------------------
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!
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!
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!
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MODULE smd_rep
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!
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use parameters, only: nsx,natx,nacx
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!
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implicit none
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!
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!
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!--- For ionic variables ---------
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!
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TYPE ION
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real(kind=8) :: tau0(3,natx)
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real(kind=8) :: taup(3,natx)
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real(kind=8) :: taum(3,natx)
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real(kind=8) :: taus(3,natx)
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real(kind=8) :: tausp(3,natx)
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real(kind=8) :: tausm(3,natx)
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real(kind=8) :: fion(3,natx)
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real(kind=8) :: fionm(3,natx)
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real(kind=8) :: vels(3,natx)
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real(kind=8) :: velsm(3,natx)
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real(kind=8) :: tan(3,natx)
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real(kind=8) :: cdm0(3)
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real(kind=8) :: cdmvel(3)
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real(kind=8) :: acc(nacx)
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END TYPE ION
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!
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!
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!--- For electronic varibles --------
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!
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TYPE ELE
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complex(kind=8), pointer :: c0(:,:)
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complex(kind=8), pointer :: cm(:,:)
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complex(kind=8), pointer :: phi(:,:)
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real(kind=8), pointer :: lambda(:,:)
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real(kind=8), pointer :: lambdam(:,:)
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real(kind=8), pointer :: lambdap(:,:)
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real(kind=8), pointer :: bec(:,:)
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real(kind=8), pointer :: rhovan(:,:,:)
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END TYPE ELE
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!
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!
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!--- VARIABLES ---------------
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!
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TYPE(ION), allocatable, target :: rep(:)
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TYPE(ELE), allocatable :: rep_el(:)
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!
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CONTAINS
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subroutine deallocate_smd_rep()
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IF( ALLOCATED( rep ) ) DEALLOCATE( rep )
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IF( ALLOCATED( rep_el ) ) DEALLOCATE( rep_el )
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end subroutine
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!
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!
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END MODULE smd_rep
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MODULE smd_ene
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!
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implicit none
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!
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real(kind=8), allocatable :: etot_ar(:)
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real(kind=8), allocatable :: ekin_ar(:)
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real(kind=8), allocatable :: eht_ar(:)
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real(kind=8), allocatable :: epseu_ar(:)
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real(kind=8), allocatable :: exc_ar(:)
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real(kind=8), allocatable :: esr_ar(:)
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!
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CONTAINS
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subroutine deallocate_smd_ene()
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IF( ALLOCATED( etot_ar ) ) DEALLOCATE( etot_ar )
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IF( ALLOCATED( ekin_ar ) ) DEALLOCATE( ekin_ar )
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IF( ALLOCATED( eht_ar ) ) DEALLOCATE( eht_ar )
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IF( ALLOCATED( epseu_ar ) ) DEALLOCATE( epseu_ar )
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IF( ALLOCATED( exc_ar ) ) DEALLOCATE( exc_ar )
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IF( ALLOCATED( esr_ar ) ) DEALLOCATE( esr_ar )
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end subroutine
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!
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END MODULE smd_ene
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