2003-01-20 05:58:50 +08:00
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!
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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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2003-02-08 00:04:36 +08:00
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subroutine compute_nldyn (wdyn, wgg, becq, alpq)
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2003-01-20 05:58:50 +08:00
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!-----------------------------------------------------------------------
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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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complex(kind=DP) :: becq (nkb, nbnd, nksq), alpq (nkb, nbnd, 3, nksq), &
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wdyn (3 * nat, 3 * nat)
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2004-03-07 21:47:42 +08:00
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! input: the becp with psi_{k+q}
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! input: the alphap with psi_{k}
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! output: the term of the dynamical matrix
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2003-01-20 05:58:50 +08:00
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real(kind=DP) :: wgg (nbnd, nbnd, nksq)
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2003-01-20 05:58:50 +08:00
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! input: the weights
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complex(kind=DP) :: ps, aux1 (nbnd), aux2 (nbnd)
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complex(kind=DP), allocatable :: ps1 (:,:),&
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ps2 (:,:,:), ps3 (:,:), ps4 (:,:,:)
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! work space
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complex(kind=DP) :: dynwrk (3 * nat, 3 * nat)
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! auxiliary dynamical matrix
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integer :: ik, ikk, ikq, ibnd, jbnd, ijkb0, ijkb0b, ih, jh, ikb, &
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jkb, ipol, jpol, startb, lastb, na, nb, nt, ntb, nu_i, nu_j, &
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na_icart, na_jcart, mu, nu
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! counters
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allocate (ps1 ( nkb , nbnd))
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allocate (ps2 ( nkb , nbnd , 3))
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allocate (ps3 ( nkb , nbnd))
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allocate (ps4 ( nkb , nbnd , 3))
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dynwrk (:,:) = (0.d0, 0.d0)
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call divide (nbnd, startb, lastb)
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do ik = 1, nksq
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if (lgamma) then
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ikk = ik
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ikq = ik
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else
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ikk = 2 * ik - 1
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ikq = ikk + 1
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endif
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if (lsda) current_spin = isk (ikk)
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ps1 (:,:) = (0.d0, 0.d0)
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ps2 (:,:,:) = (0.d0, 0.d0)
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ps3 (:,:) = (0.d0, 0.d0)
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ps4 (:,:,:) = (0.d0, 0.d0)
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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) == 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 = 1, nbnd
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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) ) * &
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becp1 (jkb, ibnd, ik)
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ps3 (ikb, ibnd) = ps3 (ikb, ibnd) - &
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qq (ih, jh, nt) * becq (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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int1 (ih, jh, ipol, na, current_spin) * &
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becp1 (jkb, ibnd, ik)
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ps4 (ikb, ibnd, ipol) = ps4 (ikb, ibnd, ipol) - &
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qq (ih, jh, nt) * alpq (jkb, ibnd, ipol, 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 = 1, nbnd_occ (ikk)
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aux1 (:) = (0.d0, 0.d0)
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do ih = 1, nh (nt)
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ikb = ijkb0 + ih
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do jbnd = startb, lastb
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aux1 (jbnd) = aux1 (jbnd) + &
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conjg(alpq(ikb,jbnd,ipol,ik)) * ps1(ikb,ibnd)+&
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conjg(becq(ikb,jbnd,ik)) * ps2(ikb,ibnd,ipol)
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enddo
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enddo
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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) == 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 jbnd = startb, lastb
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aux1 (jbnd) = aux1 (jbnd) + &
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ps * conjg (becq (ikb, jbnd, ik))
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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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!
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! here starts the second loop on the atoms
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!
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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) == ntb) then
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do jpol = 1, 3
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nu = 3 * (nb - 1) + jpol
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aux2 (:) = (0.d0, 0.d0)
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do ih = 1, nh (ntb)
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ikb = ijkb0b + ih
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do jbnd = startb, lastb
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aux2 (jbnd) = aux2 (jbnd) + &
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wgg (ibnd, jbnd, ik) * &
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(conjg(alphap(ikb,ibnd,jpol,ik)) * &
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ps3 (ikb, jbnd) + &
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conjg(becp1 (ikb, ibnd, ik) ) * &
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ps4 (ikb, jbnd, jpol) )
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enddo
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enddo
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do jbnd = startb, lastb
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dynwrk (nu, mu) = dynwrk (nu, mu) + &
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2.d0*wk(ikk) * aux2(jbnd) * aux1(jbnd)
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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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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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enddo
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2003-02-21 22:57:00 +08:00
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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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do nu_i = 1, 3 * nat
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do nu_j = 1, 3 * nat
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ps = (0.0d0, 0.0d0)
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do na_jcart = 1, 3 * nat
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do na_icart = 1, 3 * nat
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ps = ps + conjg (u (na_icart, nu_i) ) * dynwrk (na_icart, &
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na_jcart) * u (na_jcart, nu_j)
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enddo
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enddo
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wdyn (nu_i, nu_j) = wdyn (nu_i, nu_j) + ps
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enddo
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enddo
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! call tra_write_matrix('nldyn wdyn',wdyn,u,nat)
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! call stop_ph(.true.)
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deallocate (ps4)
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deallocate (ps3)
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deallocate (ps2)
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deallocate (ps1)
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return
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end subroutine compute_nldyn
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