mirror of https://gitlab.com/QEF/q-e.git
115 lines
3.3 KiB
Fortran
115 lines
3.3 KiB
Fortran
!
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! Copyright (C) 2001-2007 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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!-----------------------------------------------------------------------
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subroutine pcgreen (avg_iter, thresh, ik, et_ )
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!-----------------------------------------------------------------------
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!
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! Solve the linear system which defines the change of the wavefunctions
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! due to the electric field for a given k_point in a non self-consistent
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! way. The self-consistent variation of the potential has been computed
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! previously and is in the common variable dvscfs
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!
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use kinds, only : DP
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USE wvfct, ONLY : nbnd, npw, npwx, g2kin
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USE wavefunctions_module, ONLY: evc
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USE mp_global, ONLY: intra_pool_comm
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USE mp, ONLY: mp_sum
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USE eqv, ONLY: dpsi, dvpsi, eprec
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USE control_ph, ONLY : nbnd_occ
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implicit none
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!
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! Input variables
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!
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integer :: ik
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! input: k-point under consideration
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real(DP) :: avg_iter, thresh, et_ (nbnd)
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! in/out: # of diagonalization iterations
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! input: convergence threshold
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! input: eigenvalues of the hamiltonian
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!
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! Local variables
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!
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logical :: conv_root
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! .true. if linter is converged
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integer :: ibnd, ig, lter
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! counters on bands
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! counter on G-points
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! # of diagonalization iterations
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real(DP) :: anorm
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! the norm of the error
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real(DP) , allocatable :: h_diag(:,:)
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! the diagonal part of the Hamiltonian
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complex(DP) , allocatable :: ps(:,:), auxg (:)
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! auxiliary work space
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external ch_psi_all, cg_psi
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allocate (h_diag ( npwx, nbnd ))
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allocate (auxg ( npwx ))
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allocate (ps ( nbnd, nbnd ))
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!
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! Orthogonalize dvpsi to valence states: ps = <evc|dvpsi>
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!
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CALL zgemm( 'C', 'N', nbnd_occ (ik), nbnd_occ (ik), npw, &
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(1.d0,0.d0), evc(1,1), npwx, dvpsi(1,1), npwx, (0.d0,0.d0), &
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ps(1,1), nbnd )
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#ifdef __PARA
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call mp_sum( ps( :, 1:nbnd_occ(ik) ), intra_pool_comm )
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#endif
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!
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! |dvspi> = - (|dvpsi> - S|evc><evc|dvpsi>)
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! note the change of sign!
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!
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! uncomment for ultrasoft PPs
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! note that spsi is used as work space to store S|evc>
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! CALL calbec ( npw, vkb, evc, becp, nbnd_occ(ik) )
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! CALL s_psi (npwx, npw, nbnd_occ(ik), evc, spsi)
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! CALL zgemm( 'N', 'N', npw, nbnd_occ(ik), nbnd_occ(ik), &
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! (1.d0,0.d0), spsi(1,1), npwx, ps(1,1), nbnd, (-1.d0,0.d0), &
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! dvpsi(1,1), npwx )
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!
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! comment for ultrasoft PPs
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CALL zgemm( 'N', 'N', npw, nbnd_occ(ik), nbnd_occ(ik), &
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(1.d0,0.d0), evc(1,1), npwx, ps(1,1), nbnd, (-1.d0,0.d0), &
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dvpsi(1,1), npwx )
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!
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! iterative solution of the linear system (H-e)*dpsi=dvpsi
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! dvpsi=-P_c+ (dvbare+dvscf)*psi , dvscf fixed.
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!
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do ibnd = 1, nbnd_occ (ik)
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do ig = 1, npw
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h_diag (ig, ibnd) = 1.d0 / max (1.0d0, g2kin (ig) / eprec (ibnd,ik) )
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enddo
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enddo
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conv_root = .true.
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call cgsolve_all( ch_psi_all, cg_psi, et_, dvpsi, dpsi, h_diag, &
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npwx, npw, thresh, ik, lter, conv_root, anorm, &
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nbnd_occ(ik), 1 )
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avg_iter = avg_iter + DBLE (lter)
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if (.not.conv_root) write(6, &
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"(5x,'kpoint',i4,' ibnd',i4, ' pcgreen: root not converged',e10.3)") &
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ik,ibnd,anorm
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deallocate (ps)
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deallocate (auxg)
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deallocate (h_diag)
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return
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end subroutine pcgreen
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