mirror of https://gitlab.com/QEF/q-e.git
150 lines
5.1 KiB
Fortran
150 lines
5.1 KiB
Fortran
!
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! Copyright (C) 2001 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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!
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!-----------------------------------------------------------------------
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subroutine drhodvnl (ik, ikk, nper, nu_i0, wdyn, dbecq, dalpq)
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!-----------------------------------------------------------------------
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!
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! This routine compute the term of the dynamical matrix due to
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! the orthogonality constraint. Only the part which is due to
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! the nonlocal terms is computed here
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!
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#include "machine.h"
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use pwcom
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USE kinds, only : DP
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use phcom
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implicit none
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integer :: ik, ikk, nper, nu_i0
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! input: the current k point
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! input: the number of perturbations
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! input: the initial mode
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complex(kind=DP) :: dbecq (nkb, nbnd, nper), dalpq (nkb, nbnd,3, nper),&
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wdyn (3 * nat, 3 * nat)
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! input: the becp with psi_{k+
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! input: the alphap with psi_{
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! output: the term of the dynamical
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complex(kind=DP) :: ps, dynwrk (3 * nat, 3 * nat)
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! dynamical matrix
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complex(kind=DP) , allocatable :: ps1 (:,:), ps2 (:,:,:)
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integer :: ibnd, ijkb0, ijkb0b, ih, jh, ikb, jkb, ipol, jpol, &
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startb, lastb, iper, na, nb, nt, ntb, mu, nu
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! counter on bands
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! counter on beta functions
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! counter on beta functions
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! counter on polarization
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! divide band among processors
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! counter on perturbations
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! counter on atoms and types
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! counter on the weights
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allocate (ps1 ( nkb , nbnd))
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allocate (ps2 ( nkb , nbnd , 3))
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call setv (2 * 3 * nat * 3 * nat, 0.d0, dynwrk, 1)
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call divide (nbnd, startb, lastb)
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call setv (2 * nkb * nbnd, 0.d0, ps1, 1)
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call setv (2 * nkb * nbnd * 3, 0.d0, ps2, 1)
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!
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! Here we prepare the two terms
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!
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ijkb0 = 0
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do nt = 1, ntyp
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do na = 1, nat
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if (ityp (na) .eq.nt) then
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do ih = 1, nh (nt)
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ikb = ijkb0 + ih
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do jh = 1, nh (nt)
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jkb = ijkb0 + jh
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do ibnd = startb, lastb
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ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + &
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(deeq (ih, jh, na,current_spin) - &
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et (ibnd, ikk) * qq (ih, jh, nt) )*becp1(jkb,ibnd,ik)
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do ipol = 1, 3
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ps2 (ikb, ibnd, ipol) = ps2 (ikb, ibnd, ipol) + &
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(deeq (ih, jh,na, current_spin) - &
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et (ibnd, ikk) * qq (ih, jh, nt) ) * &
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alphap (jkb, ibnd, ipol, ik)
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if (okvan) ps2 (ikb, ibnd, ipol) = &
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ps2 (ikb, ibnd, ipol) + &
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int1 (ih, jh, ipol, na, current_spin) * &
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becp1 (jkb, ibnd, ik)
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enddo
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enddo
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enddo
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enddo
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ijkb0 = ijkb0 + nh (nt)
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endif
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enddo
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enddo
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!
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! Here starts the loop on the atoms (rows)
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!
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ijkb0 = 0
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do nt = 1, ntyp
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do na = 1, nat
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if (ityp (na) .eq.nt) then
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do ipol = 1, 3
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mu = 3 * (na - 1) + ipol
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do ibnd = startb, lastb
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do ih = 1, nh (nt)
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ikb = ijkb0 + ih
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do iper = 1, nper
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nu = nu_i0 + iper
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dynwrk (nu, mu) = dynwrk (nu, mu) + &
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2.d0 * wk (ikk) * (ps2 (ikb, ibnd, ipol) * &
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conjg (dbecq (ikb, ibnd, iper) ) + &
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ps1(ikb,ibnd) * conjg (dalpq(ikb,ibnd,ipol,iper)) )
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enddo
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enddo
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if (okvan) then
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ijkb0b = 0
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do ntb = 1, ntyp
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do nb = 1, nat
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if (ityp (nb) .eq.ntb) then
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do ih = 1, nh (ntb)
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ikb = ijkb0b + ih
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ps = (0.d0, 0.d0)
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do jh = 1, nh (ntb)
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jkb = ijkb0b + jh
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ps = ps + int2 (ih, jh, ipol, na, nb) * &
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becp1 (jkb, ibnd,ik)
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enddo
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do iper = 1, nper
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nu = nu_i0 + iper
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dynwrk (nu, mu) = dynwrk (nu, mu) + &
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2.d0 * wk (ikk) * ps * &
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conjg (dbecq (ikb, ibnd, iper) )
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enddo
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enddo
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ijkb0b = ijkb0b + nh (ntb)
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endif
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enddo
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enddo
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endif
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enddo
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enddo
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ijkb0 = ijkb0 + nh (nt)
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endif
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enddo
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enddo
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#ifdef __PARA
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call reduce (2 * 3 * nat * 3 * nat, dynwrk)
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#endif
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call DAXPY (18 * nat * nat, 1.d0, dynwrk, 1, wdyn, 1)
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deallocate (ps2)
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deallocate (ps1)
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return
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end subroutine drhodvnl
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