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 dvanqq
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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 calculates four integrals of the Q functions and
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! its derivatives with c V_loc and V_eff which are used
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! to compute term dV_bare/dtau * psi in addusdvqpsi and in addusdynmat.
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! The result is stored in int1,int2,int4,int5. The routine is called
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! only once. int4 and int5 are deallocated after use in
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! addusdynmat, and int1 and int2 saved on disk by that routine.
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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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2008-08-24 01:55:06 +08:00
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USE kinds, only : DP
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USE cell_base, ONLY : omega, tpiba2, tpiba
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2004-06-12 21:44:18 +08:00
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USE ions_base, ONLY : nat, ityp, ntyp => nsp
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2008-08-24 01:55:06 +08:00
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use gvect, only : ngm, gg, nrxx, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
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nl, g, ig1, ig2, ig3, eigts1, eigts2, eigts3
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use lsda_mod, only : nspin
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use spin_orb, only : lspinorb, domag
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2007-11-19 04:25:11 +08:00
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use scf, only : v, vltot
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2009-02-05 01:18:31 +08:00
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use noncollin_module, ONLY : noncolin, npol, nspin_mag
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2008-08-24 01:55:06 +08:00
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USE uspp, ONLY: okvan
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2007-11-10 17:16:00 +08:00
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USE uspp_param, ONLY: upf, lmaxq, nh
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2009-02-04 16:28:27 +08:00
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USE phus, ONLY : int1, int2, int4, int4_nc, int5, int5_so
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USE eqv, ONLY : vlocq
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USE qpoint, ONLY : eigqts, xq
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USE control_ph, ONLY : recover, ldisp, lgamma
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2008-04-19 18:14:45 +08:00
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USE mp_global, ONLY: intra_pool_comm
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USE mp, ONLY: mp_sum
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2003-02-08 00:04:36 +08:00
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implicit none
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2003-01-20 05:58:50 +08:00
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!
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! And the local variables
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!
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2009-02-05 01:18:31 +08:00
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integer :: nt, na, nb, ig, nta, ntb, ir, ih, jh, ijh, ipol, jpol, is
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2004-03-07 21:47:42 +08:00
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! counters
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2007-02-08 21:40:53 +08:00
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integer :: is1, is2, ijs, lh, kh, find_ijh
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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), allocatable :: qmod (:), qmodg (:), qpg (:,:), &
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2003-01-20 05:58:50 +08:00
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ylmkq (:,:), ylmk0 (:,:)
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! the modulus of q+G
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! the modulus of G
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! the q+G vectors
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! the spherical harmonics
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2005-08-28 22:09:42 +08:00
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complex(DP) :: fact, fact1, ZDOTC
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complex(DP), allocatable :: aux1 (:), aux2 (:),&
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2004-11-18 22:47:19 +08:00
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aux3 (:), aux5 (:), veff (:,:), sk(:)
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2004-03-07 21:47:42 +08:00
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! work space
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2005-08-28 22:09:42 +08:00
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complex(DP), allocatable, target :: qgm(:)
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2004-05-08 18:24:24 +08:00
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! the augmentation function at G
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2005-08-28 22:09:42 +08:00
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complex(DP), pointer :: qgmq (:)
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2003-01-20 05:58:50 +08:00
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! the augmentation function at q+G
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2007-02-08 21:40:53 +08:00
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if (.not.okvan) return
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2006-07-06 22:56:53 +08:00
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if (recover.and..not.ldisp) return
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2003-01-20 05:58:50 +08:00
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2003-02-08 00:04:36 +08:00
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call start_clock ('dvanqq')
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2004-03-07 21:47:42 +08:00
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int1(:,:,:,:,:) = (0.d0, 0.d0)
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int2(:,:,:,:,:) = (0.d0, 0.d0)
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int4(:,:,:,:,:) = (0.d0, 0.d0)
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int5(:,:,:,:,:) = (0.d0, 0.d0)
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2004-11-18 22:47:19 +08:00
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allocate (sk ( ngm))
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2003-02-08 00:04:36 +08:00
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allocate (aux1( ngm))
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allocate (aux2( ngm))
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allocate (aux3( ngm))
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2004-11-18 18:01:58 +08:00
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allocate (aux5( ngm))
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2003-02-08 00:04:36 +08:00
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allocate (qmodg( ngm))
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2004-06-01 01:55:33 +08:00
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allocate (ylmk0( ngm , lmaxq * lmaxq))
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2004-05-08 18:24:24 +08:00
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allocate (qgm ( ngm))
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2003-02-08 00:04:36 +08:00
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if (.not.lgamma) then
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2004-06-01 01:55:33 +08:00
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allocate (ylmkq(ngm , lmaxq * lmaxq))
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2003-02-08 00:04:36 +08:00
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allocate (qmod( ngm))
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allocate (qgmq( ngm))
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else
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qgmq =>qgm
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2003-01-20 05:58:50 +08:00
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endif
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!
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! compute spherical harmonics
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!
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2004-06-01 01:55:33 +08:00
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call ylmr2 (lmaxq * lmaxq, ngm, g, gg, ylmk0)
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2003-02-08 00:04:36 +08:00
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do ig = 1, ngm
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qmodg (ig) = sqrt (gg (ig) )
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2003-01-20 05:58:50 +08:00
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enddo
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2003-02-08 00:04:36 +08:00
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if (.not.lgamma) then
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2004-11-18 22:47:19 +08:00
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allocate (qpg (3, ngm))
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2003-02-08 00:04:36 +08:00
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call setqmod (ngm, xq, g, qmod, qpg)
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2004-06-01 01:55:33 +08:00
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call ylmr2 (lmaxq * lmaxq, ngm, qpg, qmod, ylmkq)
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2004-11-18 22:47:19 +08:00
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deallocate (qpg)
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2003-02-08 00:04:36 +08:00
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do ig = 1, ngm
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qmod (ig) = sqrt (qmod (ig) )
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2003-01-20 05:58:50 +08:00
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enddo
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endif
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!
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! we start by computing the FT of the effective potential
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!
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2004-11-18 22:47:19 +08:00
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allocate (veff ( nrxx , nspin))
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2003-02-08 00:04:36 +08:00
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do is = 1, nspin
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2007-02-08 21:40:53 +08:00
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if (nspin.ne.4.or.is==1) then
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do ir = 1, nrxx
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2007-11-19 04:25:11 +08:00
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veff (ir, is) = CMPLX (vltot (ir) + v%of_r (ir, is), 0.d0)
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2007-02-08 21:40:53 +08:00
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enddo
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else
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do ir = 1, nrxx
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2007-11-19 04:25:11 +08:00
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veff (ir, is) = CMPLX (v%of_r (ir, is), 0.d0)
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2007-02-08 21:40:53 +08:00
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enddo
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endif
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2003-02-08 00:04:36 +08:00
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call cft3 (veff (1, is), nr1, nr2, nr3, nrx1, nrx2, nrx3, - 1)
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2003-01-20 05:58:50 +08:00
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enddo
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!
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! We compute here four of the five integrals needed in the phonon
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!
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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
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fact1 = CMPLX (0.d0, - tpiba * omega)
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2004-11-18 22:47:19 +08:00
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!
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2003-02-08 00:04:36 +08:00
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do ntb = 1, ntyp
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2007-11-10 17:16:00 +08:00
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if (upf(ntb)%tvanp ) then
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2003-02-08 00:04:36 +08:00
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ijh = 0
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do ih = 1, nh (ntb)
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do jh = ih, nh (ntb)
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ijh = ijh + 1
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2003-01-20 05:58:50 +08:00
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!
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! compute the augmentation function
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!
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2003-02-08 00:04:36 +08:00
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call qvan2 (ngm, ih, jh, ntb, qmodg, qgm, ylmk0)
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2004-11-18 22:47:19 +08:00
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!
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2003-04-23 00:03:45 +08:00
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if (.not.lgamma) call qvan2 (ngm, ih, jh, ntb, qmod, qgmq, ylmkq)
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2003-01-20 05:58:50 +08:00
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!
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! NB: for this integral the moving atom and the atom of Q
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! do not necessarily coincide
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!
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2003-02-08 00:04:36 +08:00
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do nb = 1, nat
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2004-03-07 21:47:42 +08:00
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if (ityp (nb) == ntb) then
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2003-02-08 00:04:36 +08:00
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do ig = 1, ngm
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2003-04-23 00:03:45 +08:00
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aux1 (ig) = qgmq (ig) * eigts1 (ig1 (ig), nb) &
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* eigts2 (ig2 (ig), nb) &
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* eigts3 (ig3 (ig), nb)
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2003-01-20 05:58:50 +08:00
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enddo
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2003-02-08 00:04:36 +08:00
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do na = 1, nat
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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
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fact = eigqts (na) * CONJG(eigqts (nb) )
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2003-01-20 05:58:50 +08:00
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!
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! nb is the atom of the augmentation function
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!
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2004-11-18 18:01:58 +08:00
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nta = ityp (na)
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2004-11-18 22:47:19 +08:00
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do ig=1, ngm
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sk(ig)=vlocq(ig,nta) * eigts1(ig1 (ig), na) &
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* eigts2(ig2 (ig), na) &
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* eigts3(ig3 (ig), na)
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enddo
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2003-02-08 00:04:36 +08:00
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do ipol = 1, 3
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2004-11-18 18:01:58 +08:00
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do ig=1, ngm
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2004-11-18 22:47:19 +08:00
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aux5(ig)= sk(ig) * (g (ipol, ig) + xq (ipol) )
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2004-11-18 18:01:58 +08:00
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enddo
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2003-04-23 00:03:45 +08:00
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int2 (ih, jh, ipol, na, nb) = fact * fact1 * &
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2004-11-18 18:01:58 +08:00
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ZDOTC (ngm, aux1, 1, aux5, 1)
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2003-02-08 00:04:36 +08:00
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do jpol = 1, 3
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2004-03-07 21:47:42 +08:00
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if (jpol >= ipol) then
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2003-02-08 00:04:36 +08:00
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do ig = 1, ngm
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2004-11-18 18:01:58 +08:00
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aux3 (ig) = aux5 (ig) * &
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2003-04-23 00:03:45 +08:00
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(g (jpol, ig) + xq (jpol) )
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2003-01-20 05:58:50 +08:00
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enddo
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2003-04-23 00:03:45 +08:00
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int5 (ijh, ipol, jpol, na, nb) = &
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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
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CONJG(fact) * tpiba2 * omega * &
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2003-04-23 00:03:45 +08:00
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ZDOTC (ngm, aux3, 1, aux1, 1)
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2003-02-08 00:04:36 +08:00
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else
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2003-04-23 00:03:45 +08:00
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int5 (ijh, ipol, jpol, na, nb) = &
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int5 (ijh, jpol, ipol, na, nb)
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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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enddo
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2003-02-08 00:04:36 +08:00
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if (.not.lgamma) then
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do ig = 1, ngm
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2003-04-23 00:03:45 +08:00
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aux1 (ig) = qgm (ig) * eigts1 (ig1 (ig), nb) &
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* eigts2 (ig2 (ig), nb) &
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* eigts3 (ig3 (ig), nb)
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2003-01-20 05:58:50 +08:00
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enddo
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endif
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2009-02-05 01:18:31 +08:00
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do is = 1, nspin_mag
|
2003-02-08 00:04:36 +08:00
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|
do ipol = 1, 3
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|
|
|
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do ig = 1, ngm
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|
|
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aux2 (ig) = veff (nl (ig), is) * g (ipol, ig)
|
2003-01-20 05:58:50 +08:00
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|
enddo
|
2003-04-23 00:03:45 +08:00
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int1 (ih, jh, ipol, nb, is) = - fact1 * &
|
|
|
|
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ZDOTC (ngm, aux1, 1, aux2, 1)
|
2003-02-08 00:04:36 +08:00
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|
do jpol = 1, 3
|
2004-03-07 21:47:42 +08:00
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|
|
if (jpol >= ipol) then
|
2003-02-08 00:04:36 +08:00
|
|
|
do ig = 1, ngm
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|
|
|
|
aux3 (ig) = aux2 (ig) * g (jpol, ig)
|
2003-01-20 05:58:50 +08:00
|
|
|
enddo
|
2003-04-23 00:03:45 +08:00
|
|
|
int4 (ijh, ipol, jpol, nb, is) = - tpiba2 * &
|
|
|
|
|
omega * ZDOTC (ngm, aux3, 1, aux1, 1)
|
2003-02-08 00:04:36 +08:00
|
|
|
else
|
2003-04-23 00:03:45 +08:00
|
|
|
int4 (ijh, ipol, jpol, nb, is) = &
|
|
|
|
|
int4 (ijh, jpol, ipol, nb, is)
|
2003-01-20 05:58:50 +08:00
|
|
|
endif
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
endif
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
2003-02-08 00:04:36 +08:00
|
|
|
do ih = 1, nh (ntb)
|
|
|
|
|
do jh = ih + 1, nh (ntb)
|
2003-01-20 05:58:50 +08:00
|
|
|
!
|
|
|
|
|
! We use the symmetry properties of the integral factor
|
|
|
|
|
!
|
2003-02-08 00:04:36 +08:00
|
|
|
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 ipol = 1, 3
|
|
|
|
|
do is = 1, nspin
|
2003-04-23 00:03:45 +08:00
|
|
|
int1(jh,ih,ipol,nb,is) = int1(ih,jh,ipol,nb,is)
|
2003-01-20 05:58:50 +08:00
|
|
|
enddo
|
2003-02-08 00:04:36 +08:00
|
|
|
do na = 1, nat
|
2003-04-23 00:03:45 +08:00
|
|
|
int2(jh,ih,ipol,na,nb) = int2(ih,jh,ipol,na,nb)
|
2003-01-20 05:58:50 +08:00
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
endif
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
endif
|
|
|
|
|
enddo
|
2003-02-21 22:57:00 +08:00
|
|
|
#ifdef __PARA
|
2008-04-19 18:14:45 +08:00
|
|
|
call mp_sum( int1, intra_pool_comm )
|
|
|
|
|
call mp_sum( int2, intra_pool_comm )
|
|
|
|
|
call mp_sum( int4, intra_pool_comm )
|
|
|
|
|
call mp_sum( int5, intra_pool_comm )
|
2003-01-20 05:58:50 +08:00
|
|
|
#endif
|
2007-02-08 21:40:53 +08:00
|
|
|
IF (noncolin) THEN
|
|
|
|
|
CALL set_int12_nc(0)
|
|
|
|
|
int4_nc = (0.d0, 0.d0)
|
|
|
|
|
IF (lspinorb) int5_so = (0.d0, 0.d0)
|
|
|
|
|
DO nt = 1, ntyp
|
2007-11-10 17:16:00 +08:00
|
|
|
IF ( upf(nt)%tvanp ) THEN
|
2007-02-08 21:40:53 +08:00
|
|
|
DO na = 1, nat
|
|
|
|
|
IF (ityp(na)==nt) THEN
|
2008-05-15 20:58:11 +08:00
|
|
|
IF (upf(nt)%has_so) THEN
|
2007-02-08 21:40:53 +08:00
|
|
|
CALL transform_int4_so(int4,na)
|
|
|
|
|
CALL transform_int5_so(int5,na)
|
|
|
|
|
ELSE
|
|
|
|
|
CALL transform_int4_nc(int4,na)
|
|
|
|
|
IF (lspinorb) CALL transform_int5_nc(int5,na)
|
|
|
|
|
END IF
|
|
|
|
|
END IF
|
|
|
|
|
END DO
|
|
|
|
|
END IF
|
|
|
|
|
END DO
|
|
|
|
|
END IF
|
|
|
|
|
|
|
|
|
|
|
2003-01-20 05:58:50 +08:00
|
|
|
! do ih=1,nh(1)
|
|
|
|
|
! do jh=1,nh(1)
|
|
|
|
|
! do ipol=1,3
|
2003-11-06 03:01:20 +08:00
|
|
|
! WRITE( stdout,'(3i5,2f20.10)') ipol,ih,jh,int2(ih,jh,ipol,1,1)
|
2003-01-20 05:58:50 +08:00
|
|
|
! enddo
|
|
|
|
|
! enddo
|
|
|
|
|
! enddo
|
|
|
|
|
! call stop_ph(.true.)
|
2004-11-18 22:47:19 +08:00
|
|
|
deallocate (veff)
|
2003-02-08 00:04:36 +08:00
|
|
|
if (.not.lgamma) then
|
|
|
|
|
deallocate(qgmq)
|
|
|
|
|
deallocate (qmod)
|
|
|
|
|
deallocate (ylmkq)
|
2003-01-20 05:58:50 +08:00
|
|
|
endif
|
2004-05-08 18:24:24 +08:00
|
|
|
deallocate (qgm)
|
2003-02-08 00:04:36 +08:00
|
|
|
deallocate (ylmk0)
|
|
|
|
|
deallocate (qmodg)
|
|
|
|
|
deallocate (aux5)
|
|
|
|
|
deallocate (aux3)
|
|
|
|
|
deallocate (aux2)
|
|
|
|
|
deallocate (aux1)
|
2004-11-18 22:47:19 +08:00
|
|
|
deallocate (sk)
|
2003-01-20 05:58:50 +08:00
|
|
|
|
2003-02-08 00:04:36 +08:00
|
|
|
call stop_clock ('dvanqq')
|
|
|
|
|
return
|
2003-01-20 05:58:50 +08:00
|
|
|
end subroutine dvanqq
|