mirror of https://gitlab.com/QEF/q-e.git
85 lines
2.3 KiB
Fortran
85 lines
2.3 KiB
Fortran
!
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! Copyright (C) 2001-2013 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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!this subroutine applies (H-e(iv)) to an array of num_nbndv wavefunctions
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!NO SPIN YET
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subroutine hpsi_pw4gww( ndim,psi,ppsi,et,ik,numv)
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! ch_psi_all (n, h, ah, e, ik, m)
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USE kinds, ONLY : DP
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USE wvfct, ONLY : npwx, npw, nbnd
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USE mp, ONLY : mp_sum, mp_barrier, mp_bcast
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USE mp_world, ONLY : mpime, nproc
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implicit none
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INTEGER, INTENT(in) :: ndim !leading dimension of psi and psip
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INTEGER, INTENT(in) :: numv!number of bands
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INTEGER, INTENT(in) ::ik!dumm integer
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COMPLEX(kind=DP), INTENT(in) :: psi(ndim,numv)
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COMPLEX(kind=DP), INTENT(out) :: ppsi(ndim,numv)
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REAL(kind=DP) :: et(numv)
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INTEGER :: iv
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!apply h_psi
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do iv=1,numv
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call pc_operator(psi(1,iv),1,.false.)
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enddo
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call h_psi( ndim, npw, numv, psi, ppsi )
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do iv=1,numv
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ppsi(1:npw,iv)=ppsi(1:npw,iv)-et(iv)*psi(1:npw,iv)
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!ppsi(1:npw,iv)=ppsi(1:npw,iv)-100.d0*psi(1:npw,iv)
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enddo
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do iv=1,numv
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call pc_operator(ppsi(1,iv),1,.false.)
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enddo
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return
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end subroutine hpsi_pw4gww
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!-----------------------------------------------------------------
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subroutine cg_psi_pw4gww (lda, n, m, psi, h_diag)
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!-----------------------------------------------------------------
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!
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! This routine gives a preconditioning to the linear system solver.
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! The preconditioning is diagonal in reciprocal space
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!
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!
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USE kinds, only : DP
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USE wvfct, ONLY : et
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implicit none
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integer :: lda, n, m
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! input: the leading dimension of the psi vector
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! input: the real dimension of the vector
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! input: the number of vectors
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complex(DP) :: psi (lda, m)
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! inp/out: the vector to be preconditioned
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real(DP) :: h_diag (lda, m)
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! input: the preconditioning vector
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integer :: k, i
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! counter on bands
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! counter on the elements of the vector
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!
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do k = 1, m
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do i = 1, n
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psi (i, k) = psi (i, k) * 1.d0/(1.d0+h_diag (i, k))!-et(k,1))
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!psi (i, k) = psi (i, k) * 1.d0/(h_diag (i, k)-100.d0)
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enddo
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enddo
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return
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end subroutine cg_psi_pw4gww
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