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Viewing changes to Src/cranknic_evolk.F90

  • Committer: Alberto Garcia
  • Date: 2018-06-04 16:10:46 UTC
  • mfrom: (697.2.2 trunk)
  • Revision ID: albertog@icmab.es-20180604161046-fsufw3pl21dnb5g5
Sync to trunk-699

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Src/cranknic_evolk.F90
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  USE sparse_matrices,       ONLY: H, S, numh, listh, listhptr, xijo, Dscf
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  USE atomlist,              ONLY: no_u, no_l, indxuo
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  USE m_spin,                ONLY: nspin
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  USE Kpoint_grid,           ONLY: kpoint, nkpnt
 
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  USE kpoint_scf_m,          ONLY: kpoints_scf
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  USE wavefunctions,         ONLY: compute_tddm, wavef_ms, complx_0, complx_1
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  USE m_energies,            ONLY: etot 
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  USE m_eo,                  ONLY: qo, eo
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  call timer( 'cn_evolk', 1)
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  ! 
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  !
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  DO ik = 1,nkpnt
 
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  DO ik = 1,kpoints_scf%N
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    DO ispin =1,nspin
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      call m_allocate ( Hauxms, no_u, no_u, m_storage)
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      call m_allocate ( Sauxms, no_u, no_u, m_storage)
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          ind  = listhptr(i) + j
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          juo  = listh(ind)
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          jo   = indxuo (juo)
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          kxij = kpoint(1,ik)*xijo(1,ind) + kpoint(2,ik)*xijo(2,ind) +        &     
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                 kpoint(3,ik)*xijo(3,ind)
 
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          kxij = kpoints_scf%k(1,ik)*xijo(1,ind) + kpoints_scf%k(2,ik)*xijo(2,ind) + &
 
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                 kpoints_scf%k(3,ik)*xijo(3,ind)
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         ckxij =  cos(kxij)
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         skxij = -sin(kxij)
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         cvar1 = cmplx(H(ind,ispin)*ckxij,H(ind,ispin)*skxij,dp)
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 USE wavefunctions
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 USE m_spin,                ONLY: nspin
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 USE Kpoint_grid,           ONLY: nkpnt
 
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 USE kpoint_scf_m,          ONLY: kpoints_scf
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 USE cranknic_evolg,        ONLY: Uphi
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 USE atomlist,              ONLY: no_u
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 USE MatrixSwitch
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   ENDIF
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   IF(extrapol_H_tdks) THEN
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     ALLOCATE(firstimeK(nkpnt, nspin))
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     ALLOCATE(Hsave(nkpnt, nspin))
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     DO i=1,nkpnt
 
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     ALLOCATE(firstimeK(kpoints_scf%N, nspin))
 
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     ALLOCATE(Hsave(kpoints_scf%N, nspin))
 
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     DO i=1,kpoints_scf%N
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       DO j=1,nspin
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         call m_allocate (Hsave(i,j),no_u, no_u, m_storage) 
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       END DO
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     END DO
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   firstimeK(1:nkpnt,1:nspin) = .true.
 
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   firstimeK(1:kpoints_scf%N,1:nspin) = .true.
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   END IF
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   firsttime = .false.