mirror of https://gitlab.com/QEF/q-e.git
134 lines
4.4 KiB
Fortran
134 lines
4.4 KiB
Fortran
!
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! Copyright (C) 2002-2005 Quantum-ESPRESSO 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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!----------------------------------------------------------------------------
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MODULE wannier_base
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!----------------------------------------------------------------------------
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!
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USE kinds, ONLY : DP
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!
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IMPLICIT NONE
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!
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! ... input variables
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!
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LOGICAL :: wf_efield
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LOGICAL :: wf_switch
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INTEGER :: sw_len
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REAL(DP) :: efx0, efy0, efz0
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REAL(DP) :: efx1, efy1, efz1
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LOGICAL :: wfsd
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REAL(DP) :: wfdt
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REAL(DP) :: maxwfdt
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REAL(DP) :: wf_q
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REAL(DP) :: wf_friction
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INTEGER :: nit
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INTEGER :: nsd
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INTEGER :: nsteps
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REAL(DP) :: tolw
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LOGICAL :: adapt
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INTEGER :: calwf
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INTEGER :: nwf
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INTEGER :: wffort
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LOGICAL :: writev
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INTEGER, ALLOCATABLE :: iplot(:)
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!
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! ... other internal variables
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!
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INTEGER :: nw, nwrwf, iwf, jwf
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INTEGER, ALLOCATABLE :: wfg1(:), wfg(:,:)
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INTEGER, ALLOCATABLE :: indexplus(:,:), indexminus(:,:)
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INTEGER, ALLOCATABLE :: indexplusz(:), indexminusz(:)
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INTEGER, ALLOCATABLE :: tag(:,:), tagp(:,:)
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REAL(DP), ALLOCATABLE :: weight(:) ! weights of G vectors
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REAL(DP), ALLOCATABLE :: gnx(:,:)
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INTEGER , ALLOCATABLE :: gnn(:,:)
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COMPLEX(DP), ALLOCATABLE :: expo(:,:)
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!
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CONTAINS
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!
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!------------------------------------------------------------------------
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SUBROUTINE wannier_init( wf_efield_, wf_switch_, sw_len_, efx0_, efy0_, &
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efz0_, efx1_, efy1_, efz1_, wfsd_, wfdt_, &
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maxwfdt_, wf_q_, wf_friction_, nit_, nsd_, &
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nsteps_, tolw_, adapt_, calwf_, nwf_, wffort_, &
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writev_, iplot_, restart_mode_ )
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!------------------------------------------------------------------------
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!
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IMPLICIT NONE
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!
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LOGICAL, INTENT(IN) :: wf_efield_
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LOGICAL, INTENT(IN) :: wf_switch_
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INTEGER, INTENT(IN) :: sw_len_
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REAL(DP), INTENT(IN) :: efx0_, efy0_, efz0_
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REAL(DP), INTENT(IN) :: efx1_, efy1_, efz1_
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LOGICAL, INTENT(IN) :: wfsd_
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REAL(DP), INTENT(IN) :: wfdt_
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REAL(DP), INTENT(IN) :: maxwfdt_
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REAL(DP), INTENT(IN) :: wf_q_
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REAL(DP), INTENT(IN) :: wf_friction_
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INTEGER, INTENT(IN) :: nit_
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INTEGER, INTENT(IN) :: nsd_
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INTEGER, INTENT(IN) :: nsteps_
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REAL(DP), INTENT(IN) :: tolw_
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LOGICAL, INTENT(IN) :: adapt_
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INTEGER, INTENT(IN) :: calwf_
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INTEGER, INTENT(IN) :: nwf_
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INTEGER, INTENT(IN) :: wffort_
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INTEGER, INTENT(IN) :: iplot_(:)
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LOGICAL, INTENT(IN) :: writev_
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CHARACTER(LEN=*), INTENT(IN) :: restart_mode_
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!
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!
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wf_efield = wf_efield_
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wf_switch = wf_switch_
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sw_len = sw_len_
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efx0 = efx0_
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efy0 = efy0_
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efz0 = efz0_
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efx1 = efx1_
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efy1 = efy1_
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efz1 = efz1_
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wfsd = wfsd_
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wfdt = wfdt_
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maxwfdt = maxwfdt_
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wf_q = wf_q_
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wf_friction = wf_friction_
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nit = nit_
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nsd = nsd_
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nsteps = nsteps_
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tolw = tolw_
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adapt = adapt_
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calwf = calwf_
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nwf = nwf_
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wffort = wffort_
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writev = writev_
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!
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IF ( calwf == 1 .AND. nwf == 0 ) &
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CALL errore( 'wannier_init ', &
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& 'when calwf = 1, nwf must be larger that 0', 1 )
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!
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IF ( nwf > 0 ) THEN
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!
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ALLOCATE( iplot( nwf ) )
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!
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iplot(:) = iplot_(1:nwf)
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!
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END IF
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!
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IF ( TRIM( restart_mode_ ) == "from_scratch" ) THEN
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!
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IF ( wf_efield ) &
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CALL errore( 'wannier_init ', &
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& 'electric field not allowed when starting ' // &
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& 'from scratch', 1 )
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!
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END IF
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!
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END SUBROUTINE wannier_init
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!
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END MODULE wannier_base
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