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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2003-02-08 00:04:36 +08:00
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subroutine dynmat0
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2003-01-20 05:58:50 +08:00
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!-----------------------------------------------------------------------
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!
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! This routine computes the part of the dynamical matrix which
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! does not depend upon the change of the Bloch wavefunctions.
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! It is a driver which calls the routines dynmat_## and d2ionq
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! for computing respectively the electronic part and
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! the ionic part
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!
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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 :: nu_i, nu_j, na_icart, nb_jcart
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2003-01-20 05:58:50 +08:00
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! counters
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2003-02-08 00:04:36 +08:00
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complex(kind=DP) :: wrk, dynwrk (3 * nat, 3 * nat)
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2003-01-20 05:58:50 +08:00
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! auxiliary space
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2003-02-08 00:04:36 +08:00
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call start_clock ('dynmat0')
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call ZCOPY (9 * nat * nat, dyn00, 1, dyn, 1)
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2003-01-20 05:58:50 +08:00
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!
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! first electronic contribution arising from the term <psi|d2v|psi>
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!
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call dynmat_us
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!
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! Here the ionic contribution
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!
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call d2ionq (nat, ntyp, ityp, zv, tau, alat, omega, xq, at, bg, g, &
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gg, ngm, gcutm, nmodes, u, dyn)
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!
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! Add non-linear core-correction (NLCC) contribution (if any)
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!
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call dynmatcc
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!
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! Symmetrizes the dynamical matrix w.r.t. the small group of q and of
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! mode. This is done here, because this part of the dynmical matrix is
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! saved with recover and in the other runs the symmetry group might change
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!
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if (iswitch.eq. - 4) then
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call symdyn_munu (dyn, u, xq, s, invs, rtau, irt, irgq, at, bg, &
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nsymq, nat, irotmq, minus_q)
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!
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! rotate again in the pattern basis
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!
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call ZCOPY (9 * nat * nat, dyn, 1, dynwrk, 1)
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do nu_i = 1, 3 * nat
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do nu_j = 1, 3 * nat
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wrk = (0.d0, 0.d0)
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do nb_jcart = 1, 3 * nat
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do na_icart = 1, 3 * nat
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wrk = wrk + conjg (u (na_icart, nu_i) ) * &
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dynwrk (na_icart, nb_jcart) * &
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u (nb_jcart, nu_j)
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enddo
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enddo
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dyn (nu_i, nu_j) = wrk
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enddo
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enddo
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call ZCOPY (9 * nat * nat, dyn, 1, dyn00, 1)
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endif
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! call tra_write_matrix('dynmat0 dyn',dyn,u,nat)
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call stop_clock ('dynmat0')
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return
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end subroutine dynmat0
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