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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2004-06-26 01:25:37 +08:00
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#include "f_defs.h"
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2004-06-12 21:44:18 +08:00
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!
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USE ions_base, ONLY : nat, ityp, ntyp => nsp
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2003-02-08 00:04:36 +08:00
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use pwcom
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2007-02-08 21:40:53 +08:00
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USE noncollin_module, ONLY : noncolin, npol
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2004-01-23 23:08:03 +08:00
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USE kinds, only : DP
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2004-06-01 01:55:33 +08:00
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USE uspp_param, ONLY: nh
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2003-02-08 00:04:36 +08:00
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use phcom
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implicit none
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2003-01-20 05:58:50 +08:00
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2007-02-08 21:40:53 +08:00
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complex(DP) :: becq (nkb, npol, nbnd, nksq), alpq(nkb, npol, nbnd, 3, nksq), &
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2003-01-20 05:58:50 +08:00
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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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2005-08-28 22:09:42 +08:00
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real(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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2005-08-28 22:09:42 +08:00
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complex(DP) :: ps, aux1 (nbnd), aux2 (nbnd)
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2007-02-08 21:40:53 +08:00
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complex(DP), allocatable :: ps1 (:,:), ps2 (:,:,:), ps3 (:,:), ps4 (:,:,:)
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complex(DP), allocatable :: ps1_nc(:,:,:), ps2_nc(:,:,:,:), &
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ps3_nc (:,:,:), ps4_nc (:,:,:,:)
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2004-03-07 21:47:42 +08:00
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! work space
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2007-02-08 21:40:53 +08:00
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complex(DP) :: dynwrk (3 * nat, 3 * nat), ps_nc(2)
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2004-03-07 21:47:42 +08:00
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! auxiliary dynamical matrix
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2003-01-20 05:58:50 +08:00
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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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2004-03-07 21:47:42 +08:00
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! counters
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2003-01-20 05:58:50 +08:00
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2007-02-08 21:40:53 +08:00
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IF (noncolin) THEN
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allocate (ps1_nc ( nkb, npol, nbnd))
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allocate (ps2_nc ( nkb, npol, nbnd , 3))
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allocate (ps3_nc ( nkb, npol, nbnd))
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allocate (ps4_nc ( nkb, npol, nbnd , 3))
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ELSE
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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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END IF
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2003-01-20 05:58:50 +08:00
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2004-03-07 21:47:42 +08:00
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dynwrk (:,:) = (0.d0, 0.d0)
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2003-02-08 00:04:36 +08:00
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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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2003-01-20 05:58:50 +08:00
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endif
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2003-02-08 00:04:36 +08:00
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if (lsda) current_spin = isk (ikk)
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2007-02-08 21:40:53 +08:00
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IF (noncolin) THEN
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ps1_nc = (0.d0, 0.d0)
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ps2_nc = (0.d0, 0.d0)
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ps3_nc = (0.d0, 0.d0)
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ps4_nc = (0.d0, 0.d0)
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ELSE
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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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END IF
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2003-01-20 05:58:50 +08:00
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!
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! Here we prepare the two terms
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!
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2003-02-08 00:04:36 +08:00
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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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2004-03-07 21:47:42 +08:00
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if (ityp (na) == nt) then
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2003-02-08 00:04:36 +08:00
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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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2007-02-08 21:40:53 +08:00
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IF (noncolin) THEN
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IF (lspinorb) THEN
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ps1_nc (ikb, 1, ibnd) = ps1_nc (ikb, 1, ibnd) + &
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(deeq_nc (ih, jh, na, 1) - &
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et (ibnd, ikk) * qq_so (ih, jh, 1, nt) ) * &
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becp1_nc (jkb, 1, ibnd, ik) + &
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(deeq_nc (ih, jh, na, 2) - &
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et (ibnd, ikk) * qq_so (ih, jh, 2, nt) ) * &
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becp1_nc (jkb, 2, ibnd, ik)
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ps1_nc (ikb, 2, ibnd) = ps1_nc (ikb, 2, ibnd) + &
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(deeq_nc (ih, jh, na, 3) - &
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et (ibnd, ikk) * qq_so (ih, jh, 3, nt) ) * &
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becp1_nc (jkb, 1, ibnd, ik) + &
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(deeq_nc (ih, jh, na, 4) - &
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et (ibnd, ikk) * qq_so (ih, jh, 4, nt) ) * &
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becp1_nc (jkb, 2, ibnd, ik)
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ps3_nc (ikb, 1, ibnd) = ps3_nc (ikb, 1, ibnd) - &
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qq_so(ih,jh,1,nt)*becq(jkb,1,ibnd,ik) - &
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qq_so(ih,jh,2,nt)*becq(jkb,2,ibnd,ik)
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ps3_nc (ikb, 2, ibnd) = ps3_nc (ikb, 2, ibnd) - &
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qq_so(ih,jh,3,nt)*becq(jkb,1,ibnd,ik) - &
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qq_so(ih,jh,4,nt)*becq(jkb,2,ibnd,ik)
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ELSE
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ps1_nc (ikb, 1, ibnd) = ps1_nc (ikb, 1, ibnd) + &
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(deeq_nc (ih, jh, na, 1) - &
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et (ibnd, ikk) * qq (ih, jh, nt) ) * &
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becp1_nc (jkb, 1, ibnd, ik) + &
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deeq_nc (ih, jh, na, 2) * &
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becp1_nc (jkb, 2, ibnd, ik)
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ps1_nc (ikb, 2, ibnd) = ps1_nc (ikb, 2, ibnd) + &
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(deeq_nc (ih, jh, na, 4) - &
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et (ibnd, ikk) * qq (ih, jh, nt) ) * &
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becp1_nc (jkb, 2, ibnd, ik) + &
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deeq_nc (ih, jh, na, 3) * &
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becp1_nc (jkb, 1, ibnd, ik)
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ps3_nc (ikb, 1, ibnd) = ps3_nc (ikb, 1, ibnd) - &
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qq (ih, jh, nt) * becq (jkb, 1, ibnd, ik)
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ps3_nc (ikb, 2, ibnd) = ps3_nc (ikb, 2, ibnd) - &
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qq (ih, jh, nt) * becq (jkb, 2, ibnd, ik)
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END IF
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ELSE
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ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + &
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2003-01-20 05:58:50 +08:00
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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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2007-02-08 21:40:53 +08:00
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ps3 (ikb, ibnd) = ps3 (ikb, ibnd) - &
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qq (ih, jh, nt) * becq (jkb, 1, ibnd, ik)
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END IF
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2003-02-08 00:04:36 +08:00
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do ipol = 1, 3
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2007-02-08 21:40:53 +08:00
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IF (noncolin) THEN
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IF (lspinorb) THEN
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ps2_nc(ikb,1,ibnd,ipol) = &
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ps2_nc(ikb,1,ibnd,ipol) + &
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( deeq_nc(ih, jh, na, 1) - &
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et(ibnd,ikk)*qq_so(ih,jh,1,nt) ) * &
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alphap_nc (jkb, 1, ibnd, ipol, ik) + &
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(deeq_nc(ih, jh, na, 2) - &
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et(ibnd,ikk)*qq_so(ih,jh,2,nt) ) * &
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alphap_nc (jkb, 2, ibnd, ipol, ik) + &
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int1_nc(ih, jh, ipol, na, 1) * &
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becp1_nc (jkb, 1, ibnd, ik) + &
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int1_nc(ih, jh, ipol, na, 2) * &
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becp1_nc (jkb, 2, ibnd, ik)
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ps2_nc(ikb,2,ibnd,ipol)= &
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ps2_nc(ikb,2,ibnd,ipol)+ &
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(deeq_nc(ih, jh, na, 3) - &
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et(ibnd,ikk)*qq_so(ih,jh,3,nt))* &
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alphap_nc (jkb, 1, ibnd, ipol, ik) + &
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(deeq_nc(ih, jh, na, 4) - &
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et(ibnd,ikk)*qq_so(ih,jh,4,nt))* &
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alphap_nc (jkb, 2, ibnd, ipol, ik) + &
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int1_nc(ih, jh, ipol, na, 3) * &
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becp1_nc (jkb, 1, ibnd, ik) + &
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int1_nc(ih, jh, ipol, na, 4) * &
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becp1_nc (jkb, 2, ibnd, ik)
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ps4_nc(ikb,1,ibnd,ipol) = &
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ps4_nc(ikb,1,ibnd,ipol)- &
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qq_so(ih,jh,1,nt)*alpq(jkb,1,ibnd,ipol,ik)-&
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qq_so(ih,jh,2,nt)*alpq(jkb,2,ibnd,ipol,ik)
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ps4_nc(ikb,2,ibnd,ipol) = &
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ps4_nc(ikb,2,ibnd,ipol)- &
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qq_so(ih,jh,3,nt)*alpq(jkb,1,ibnd,ipol,ik)-&
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qq_so(ih,jh,4,nt)*alpq(jkb,2,ibnd,ipol,ik)
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ELSE
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ps2_nc(ikb,1,ibnd,ipol)= &
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ps2_nc(ikb,1,ibnd,ipol)+ &
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(deeq_nc(ih, jh, na, 1) - &
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et (ibnd, ikk) * qq (ih, jh, nt) ) * &
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alphap_nc (jkb, 1, ibnd, ipol, ik) + &
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deeq_nc(ih, jh, na, 2) * &
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alphap_nc (jkb, 2, ibnd, ipol, ik) + &
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int1_nc(ih, jh, ipol, na, 1) * &
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becp1_nc (jkb, 1, ibnd, ik) + &
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int1_nc(ih, jh, ipol, na, 2) * &
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becp1_nc (jkb, 2, ibnd, ik)
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ps2_nc(ikb,2,ibnd,ipol)= &
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ps2_nc(ikb,2,ibnd,ipol)+ &
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(deeq_nc(ih, jh, na, 4) - &
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et (ibnd, ikk) * qq (ih, jh, nt) ) * &
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alphap_nc (jkb, 2, ibnd, ipol, ik) + &
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deeq_nc(ih, jh, na, 3) * &
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alphap_nc (jkb, 1, ibnd, ipol, ik) + &
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int1_nc(ih, jh, ipol, na, 3) * &
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becp1_nc (jkb, 1, ibnd, ik) + &
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int1_nc(ih, jh, ipol, na, 4) * &
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becp1_nc (jkb, 2, ibnd, ik)
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ps4_nc(ikb,1,ibnd,ipol) = &
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ps4_nc(ikb,1,ibnd,ipol)- &
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qq(ih,jh,nt)*alpq(jkb,1,ibnd,ipol,ik)
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ps4_nc(ikb,2,ibnd,ipol) = &
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ps4_nc(ikb,2,ibnd,ipol)- &
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qq(ih,jh,nt)*alpq(jkb,2,ibnd,ipol,ik)
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END IF
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ELSE
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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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2003-01-20 05:58:50 +08:00
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becp1 (jkb, ibnd, ik)
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2007-02-08 21:40:53 +08:00
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ps4 (ikb, ibnd, ipol) = ps4 (ikb, ibnd, ipol) - &
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qq (ih, jh, nt) * alpq (jkb, 1, ibnd, ipol, ik)
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END IF
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2003-01-20 05:58:50 +08:00
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enddo
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enddo
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enddo
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enddo
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2003-02-08 00:04:36 +08:00
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ijkb0 = ijkb0 + nh (nt)
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2003-01-20 05:58:50 +08:00
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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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2003-02-08 00:04:36 +08:00
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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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2004-03-07 21:47:42 +08:00
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aux1 (:) = (0.d0, 0.d0)
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2003-02-08 00:04:36 +08:00
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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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2007-02-08 21:40:53 +08:00
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IF (noncolin) THEN
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aux1 (jbnd) = aux1 (jbnd) + &
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|
CONJG(alpq(ikb,1,jbnd,ipol,ik))*ps1_nc(ikb,1,ibnd)+&
|
|
|
|
|
CONJG(becq(ikb,1,jbnd,ik))*ps2_nc(ikb,1,ibnd,ipol)+&
|
|
|
|
|
CONJG(alpq(ikb,2,jbnd,ipol,ik))*ps1_nc(ikb,2,ibnd)+&
|
|
|
|
|
CONJG(becq(ikb,2,jbnd,ik))*ps2_nc(ikb,2,ibnd,ipol)
|
|
|
|
|
ELSE
|
|
|
|
|
aux1 (jbnd) = aux1 (jbnd) + &
|
|
|
|
|
CONJG(alpq(ikb,1,jbnd,ipol,ik))*ps1(ikb,ibnd)+&
|
|
|
|
|
CONJG(becq(ikb,1,jbnd,ik))*ps2(ikb,ibnd,ipol)
|
|
|
|
|
END IF
|
2003-01-20 05:58:50 +08:00
|
|
|
enddo
|
|
|
|
|
enddo
|
2003-02-08 00:04:36 +08:00
|
|
|
ijkb0b = 0
|
|
|
|
|
do ntb = 1, ntyp
|
|
|
|
|
do nb = 1, nat
|
2004-03-07 21:47:42 +08:00
|
|
|
if (ityp (nb) == ntb) then
|
2003-02-08 00:04:36 +08:00
|
|
|
do ih = 1, nh (ntb)
|
|
|
|
|
ikb = ijkb0b + ih
|
2007-02-08 21:40:53 +08:00
|
|
|
ps_nc =(0.d0,0.d0)
|
2003-02-08 00:04:36 +08:00
|
|
|
ps = (0.d0, 0.d0)
|
|
|
|
|
do jh = 1, nh (ntb)
|
|
|
|
|
jkb = ijkb0b + jh
|
2007-02-08 21:40:53 +08:00
|
|
|
IF (noncolin) THEN
|
|
|
|
|
IF (lspinorb) THEN
|
|
|
|
|
ps_nc(1) = ps_nc(1) + &
|
|
|
|
|
int2_so(ih,jh,ipol,na,nb,1)*&
|
|
|
|
|
becp1_nc(jkb,1,ibnd,ik) + &
|
|
|
|
|
int2_so(ih,jh,ipol,na,nb,2)*&
|
|
|
|
|
becp1_nc(jkb,2,ibnd,ik)
|
|
|
|
|
ps_nc(2)=ps_nc(2) + &
|
|
|
|
|
int2_so(ih,jh,ipol,na,nb,3)*&
|
|
|
|
|
becp1_nc(jkb,1,ibnd,ik) + &
|
|
|
|
|
int2_so(ih,jh,ipol,na,nb,4)*&
|
|
|
|
|
becp1_nc(jkb,2,ibnd,ik)
|
|
|
|
|
ELSE
|
|
|
|
|
ps_nc(1) = ps_nc(1) + &
|
|
|
|
|
int2(ih,jh,ipol,na,nb)*&
|
|
|
|
|
becp1_nc(jkb,1,ibnd,ik)
|
|
|
|
|
ps_nc(2) = ps_nc(2) + &
|
|
|
|
|
int2(ih,jh,ipol,na,nb)*&
|
|
|
|
|
becp1_nc(jkb,2,ibnd,ik)
|
|
|
|
|
ENDIF
|
|
|
|
|
ELSE
|
|
|
|
|
ps = ps + int2 (ih, jh, ipol, na, nb) * &
|
2003-01-20 05:58:50 +08:00
|
|
|
becp1 (jkb, ibnd,ik)
|
2007-02-08 21:40:53 +08:00
|
|
|
END IF
|
2003-01-20 05:58:50 +08:00
|
|
|
enddo
|
2003-02-08 00:04:36 +08:00
|
|
|
do jbnd = startb, lastb
|
2007-02-08 21:40:53 +08:00
|
|
|
IF (noncolin) THEN
|
|
|
|
|
aux1(jbnd) = aux1 (jbnd) + &
|
|
|
|
|
ps_nc(1)*CONJG(becq(ikb,1,jbnd,ik))+&
|
|
|
|
|
ps_nc(2)*CONJG(becq(ikb,2,jbnd,ik))
|
|
|
|
|
ELSE
|
|
|
|
|
aux1(jbnd) = aux1 (jbnd) + &
|
|
|
|
|
ps * CONJG(becq(ikb,1,jbnd,ik))
|
|
|
|
|
END IF
|
2003-01-20 05:58:50 +08:00
|
|
|
enddo
|
|
|
|
|
enddo
|
2003-02-08 00:04:36 +08:00
|
|
|
ijkb0b = ijkb0b + nh (ntb)
|
2003-01-20 05:58:50 +08:00
|
|
|
endif
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!
|
|
|
|
|
! here starts the second loop on the atoms
|
|
|
|
|
!
|
2003-02-08 00:04:36 +08:00
|
|
|
ijkb0b = 0
|
|
|
|
|
do ntb = 1, ntyp
|
|
|
|
|
do nb = 1, nat
|
2004-03-07 21:47:42 +08:00
|
|
|
if (ityp (nb) == ntb) then
|
2003-02-08 00:04:36 +08:00
|
|
|
do jpol = 1, 3
|
|
|
|
|
nu = 3 * (nb - 1) + jpol
|
2004-03-07 21:47:42 +08:00
|
|
|
aux2 (:) = (0.d0, 0.d0)
|
2003-02-08 00:04:36 +08:00
|
|
|
do ih = 1, nh (ntb)
|
|
|
|
|
ikb = ijkb0b + ih
|
|
|
|
|
do jbnd = startb, lastb
|
2007-02-08 21:40:53 +08:00
|
|
|
IF (noncolin) THEN
|
|
|
|
|
aux2 (jbnd) = aux2 (jbnd) + &
|
|
|
|
|
wgg(ibnd, jbnd, ik) * &
|
|
|
|
|
(CONJG(alphap_nc(ikb,1,ibnd,jpol,ik))*&
|
|
|
|
|
ps3_nc (ikb, 1, jbnd) + &
|
|
|
|
|
CONJG(becp1_nc (ikb,1,ibnd, ik)) * &
|
|
|
|
|
ps4_nc (ikb, 1, jbnd, jpol) + &
|
|
|
|
|
CONJG(alphap_nc(ikb,2,ibnd,jpol,ik))* &
|
|
|
|
|
ps3_nc (ikb,2,jbnd) + &
|
|
|
|
|
CONJG(becp1_nc (ikb,2,ibnd,ik)) * &
|
|
|
|
|
ps4_nc (ikb, 2, jbnd, jpol) )
|
|
|
|
|
ELSE
|
|
|
|
|
aux2 (jbnd) = aux2 (jbnd) + &
|
2003-01-20 05:58:50 +08:00
|
|
|
wgg (ibnd, jbnd, ik) * &
|
General cleanup of intrinsic functions:
conversion to real => DBLE
(including real part of a complex number)
conversion to complex => CMPLX
complex conjugate => CONJG
imaginary part => AIMAG
All functions are uppercase.
CMPLX is preprocessed by f_defs.h and performs an explicit cast:
#define CMPLX(a,b) cmplx(a,b,kind=DP)
This implies that 1) f_defs.h must be included whenever a CMPLX is present,
2) CMPLX should stay in a single line, 3) DP must be defined.
All occurrences of real, float, dreal, dfloat, dconjg, dimag, dcmplx
removed - please do not reintroduce any of them.
Tested only with ifc7 and g95 - beware unintended side effects
Maybe not the best solution (explicit casts everywhere would be better)
but it can be easily changed with a script if the need arises.
The following code might be used to test for possible trouble:
program test_intrinsic
implicit none
integer, parameter :: dp = selected_real_kind(14,200)
real (kind=dp) :: a = 0.123456789012345_dp
real (kind=dp) :: b = 0.987654321098765_dp
complex (kind=dp) :: c = ( 0.123456789012345_dp, 0.987654321098765_dp)
print *, ' A = ', a
print *, ' DBLE(A)= ', DBLE(a)
print *, ' C = ', c
print *, 'CONJG(C)= ', CONJG(c)
print *, 'DBLE(c),AIMAG(C) = ', DBLE(c), AIMAG(c)
print *, 'CMPLX(A,B,kind=dp)= ', CMPLX( a, b, kind=dp)
end program test_intrinsic
Note that CMPLX and REAL without a cast yield single precision numbers on
ifc7 and g95 !!!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2133 c92efa57-630b-4861-b058-cf58834340f0
2005-08-27 01:44:42 +08:00
|
|
|
(CONJG(alphap(ikb,ibnd,jpol,ik)) * &
|
2003-01-20 05:58:50 +08:00
|
|
|
ps3 (ikb, jbnd) + &
|
General cleanup of intrinsic functions:
conversion to real => DBLE
(including real part of a complex number)
conversion to complex => CMPLX
complex conjugate => CONJG
imaginary part => AIMAG
All functions are uppercase.
CMPLX is preprocessed by f_defs.h and performs an explicit cast:
#define CMPLX(a,b) cmplx(a,b,kind=DP)
This implies that 1) f_defs.h must be included whenever a CMPLX is present,
2) CMPLX should stay in a single line, 3) DP must be defined.
All occurrences of real, float, dreal, dfloat, dconjg, dimag, dcmplx
removed - please do not reintroduce any of them.
Tested only with ifc7 and g95 - beware unintended side effects
Maybe not the best solution (explicit casts everywhere would be better)
but it can be easily changed with a script if the need arises.
The following code might be used to test for possible trouble:
program test_intrinsic
implicit none
integer, parameter :: dp = selected_real_kind(14,200)
real (kind=dp) :: a = 0.123456789012345_dp
real (kind=dp) :: b = 0.987654321098765_dp
complex (kind=dp) :: c = ( 0.123456789012345_dp, 0.987654321098765_dp)
print *, ' A = ', a
print *, ' DBLE(A)= ', DBLE(a)
print *, ' C = ', c
print *, 'CONJG(C)= ', CONJG(c)
print *, 'DBLE(c),AIMAG(C) = ', DBLE(c), AIMAG(c)
print *, 'CMPLX(A,B,kind=dp)= ', CMPLX( a, b, kind=dp)
end program test_intrinsic
Note that CMPLX and REAL without a cast yield single precision numbers on
ifc7 and g95 !!!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2133 c92efa57-630b-4861-b058-cf58834340f0
2005-08-27 01:44:42 +08:00
|
|
|
CONJG(becp1 (ikb, ibnd, ik) ) * &
|
2003-01-20 05:58:50 +08:00
|
|
|
ps4 (ikb, jbnd, jpol) )
|
2007-02-08 21:40:53 +08:00
|
|
|
END IF
|
2003-01-20 05:58:50 +08:00
|
|
|
enddo
|
|
|
|
|
enddo
|
2003-02-08 00:04:36 +08:00
|
|
|
do jbnd = startb, lastb
|
2003-01-20 05:58:50 +08:00
|
|
|
dynwrk (nu, mu) = dynwrk (nu, mu) + &
|
|
|
|
|
2.d0*wk(ikk) * aux2(jbnd) * aux1(jbnd)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
2003-02-08 00:04:36 +08:00
|
|
|
ijkb0b = ijkb0b + nh (ntb)
|
2003-01-20 05:58:50 +08:00
|
|
|
endif
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
2003-02-08 00:04:36 +08:00
|
|
|
ijkb0 = ijkb0 + nh (nt)
|
2003-01-20 05:58:50 +08:00
|
|
|
endif
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
2003-02-21 22:57:00 +08:00
|
|
|
#ifdef __PARA
|
2003-02-08 00:04:36 +08:00
|
|
|
call reduce (2 * 3 * nat * 3 * nat, dynwrk)
|
2003-01-20 05:58:50 +08:00
|
|
|
#endif
|
2003-02-08 00:04:36 +08:00
|
|
|
do nu_i = 1, 3 * nat
|
|
|
|
|
do nu_j = 1, 3 * nat
|
|
|
|
|
ps = (0.0d0, 0.0d0)
|
|
|
|
|
do na_jcart = 1, 3 * nat
|
|
|
|
|
do na_icart = 1, 3 * nat
|
General cleanup of intrinsic functions:
conversion to real => DBLE
(including real part of a complex number)
conversion to complex => CMPLX
complex conjugate => CONJG
imaginary part => AIMAG
All functions are uppercase.
CMPLX is preprocessed by f_defs.h and performs an explicit cast:
#define CMPLX(a,b) cmplx(a,b,kind=DP)
This implies that 1) f_defs.h must be included whenever a CMPLX is present,
2) CMPLX should stay in a single line, 3) DP must be defined.
All occurrences of real, float, dreal, dfloat, dconjg, dimag, dcmplx
removed - please do not reintroduce any of them.
Tested only with ifc7 and g95 - beware unintended side effects
Maybe not the best solution (explicit casts everywhere would be better)
but it can be easily changed with a script if the need arises.
The following code might be used to test for possible trouble:
program test_intrinsic
implicit none
integer, parameter :: dp = selected_real_kind(14,200)
real (kind=dp) :: a = 0.123456789012345_dp
real (kind=dp) :: b = 0.987654321098765_dp
complex (kind=dp) :: c = ( 0.123456789012345_dp, 0.987654321098765_dp)
print *, ' A = ', a
print *, ' DBLE(A)= ', DBLE(a)
print *, ' C = ', c
print *, 'CONJG(C)= ', CONJG(c)
print *, 'DBLE(c),AIMAG(C) = ', DBLE(c), AIMAG(c)
print *, 'CMPLX(A,B,kind=dp)= ', CMPLX( a, b, kind=dp)
end program test_intrinsic
Note that CMPLX and REAL without a cast yield single precision numbers on
ifc7 and g95 !!!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2133 c92efa57-630b-4861-b058-cf58834340f0
2005-08-27 01:44:42 +08:00
|
|
|
ps = ps + CONJG(u (na_icart, nu_i) ) * dynwrk (na_icart, &
|
2003-01-20 05:58:50 +08:00
|
|
|
na_jcart) * u (na_jcart, nu_j)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
2003-02-08 00:04:36 +08:00
|
|
|
wdyn (nu_i, nu_j) = wdyn (nu_i, nu_j) + ps
|
2003-01-20 05:58:50 +08:00
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
! call tra_write_matrix('nldyn wdyn',wdyn,u,nat)
|
|
|
|
|
! call stop_ph(.true.)
|
2007-02-08 21:40:53 +08:00
|
|
|
IF (noncolin) THEN
|
|
|
|
|
deallocate (ps4_nc)
|
|
|
|
|
deallocate (ps3_nc)
|
|
|
|
|
deallocate (ps2_nc)
|
|
|
|
|
deallocate (ps1_nc)
|
|
|
|
|
ELSE
|
|
|
|
|
deallocate (ps4)
|
|
|
|
|
deallocate (ps3)
|
|
|
|
|
deallocate (ps2)
|
|
|
|
|
deallocate (ps1)
|
|
|
|
|
END IF
|
2003-02-08 00:04:36 +08:00
|
|
|
return
|
2003-01-20 05:58:50 +08:00
|
|
|
end subroutine compute_nldyn
|