2003-01-20 05:58:50 +08:00
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!
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2003-04-04 22:36:00 +08:00
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! Copyright (C) 2001-2003 PWSCF group
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2003-01-20 05:58:50 +08:00
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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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2004-06-26 01:25:37 +08:00
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#include "f_defs.h"
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2003-01-20 05:58:50 +08:00
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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 addusforce (forcenl)
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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 contribution to atomic forces due
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! to the dependence of the Q function on the atomic position.
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! On output: the contribution is added to forcenl
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!
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2004-06-12 21:44:18 +08:00
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USE kinds, ONLY : DP
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USE ions_base, ONLY : nat, ntyp => nsp, ityp
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USE cell_base, ONLY : omega, tpiba
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USE gvect, ONLY : nr1, nr2, nr3, nrx1, nrx2, nrx3, nrxx, ngm, &
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nl, nlm, gg, g, eigts1, eigts2, eigts3, ig1, ig2, ig3
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USE lsda_mod, ONLY : nspin
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USE scf, ONLY : vr, vltot
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2005-03-28 21:55:19 +08:00
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USE uspp, ONLY : becsum, okvan
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2004-06-01 01:55:33 +08:00
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USE uspp_param, ONLY : lmaxq, tvanp, nh, nhm
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2004-06-12 21:44:18 +08:00
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USE wvfct, ONLY : gamma_only
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!
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2003-01-20 05:58:50 +08:00
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implicit none
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2004-06-12 21:44:18 +08:00
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!
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2005-08-28 22:09:42 +08:00
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real(DP) :: forcenl (3, nat)
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2003-01-20 05:58:50 +08:00
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! local variables
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2003-02-08 00:04:36 +08:00
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integer :: ig, ir, dim, nt, ih, jh, ijh, ipol, is, na
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2005-08-28 22:09:42 +08:00
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complex(DP):: cfac
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real(DP) :: fact, DDOT
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2003-01-20 05:58:50 +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 :: aux(:,:), aux1(:,:), vg(:), qgm(:)
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real(DP) , allocatable :: ddeeq(:,:,:,:), qmod(:), ylmk0(:,:)
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2003-11-07 00:39:22 +08:00
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2003-01-20 05:58:50 +08:00
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!
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if (.not.okvan) return
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!
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if (gamma_only) then
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fact = 2.d0
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else
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fact = 1.d0
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end if
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2003-02-08 00:04:36 +08:00
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allocate (aux(ngm,nspin))
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2003-01-20 05:58:50 +08:00
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!
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! fourier transform of the total effective potential
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!
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2003-02-08 00:04:36 +08:00
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allocate (vg(nrxx))
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do is = 1, nspin
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2003-11-07 00:39:22 +08:00
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if (nspin.eq.4.and.is.ne.1) then
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vg (:) = vr(:,is)
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else
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vg (:) = vltot (:) + vr (:, is)
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endif
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2003-02-08 00:04:36 +08:00
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call cft3 (vg, nr1, nr2, nr3, nrx1, nrx2, nrx3, - 1)
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2004-05-06 21:06:16 +08:00
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aux (:, is) = vg (nl (:) ) * tpiba * (0.d0, -1.d0)
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enddo
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deallocate (vg)
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2003-01-20 05:58:50 +08:00
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!
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2003-04-04 22:36:00 +08:00
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allocate (aux1(ngm,3))
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allocate (ddeeq( 3, (nhm*(nhm+1))/2,nat,nspin))
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2004-05-08 18:24:24 +08:00
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allocate (qgm( ngm))
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2003-04-04 22:36:00 +08:00
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allocate (qmod( 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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2003-04-04 22:36:00 +08:00
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!
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ddeeq(:,:,:,:) = 0.d0
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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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2003-04-04 22:36:00 +08:00
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!
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qmod (:) = sqrt (gg (:) )
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!
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2003-01-20 05:58:50 +08:00
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! here we compute the integral Q*V for each atom,
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! I = sum_G i G_a exp(-iR.G) Q_nm v^*
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!
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2003-02-08 00:04:36 +08:00
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do nt = 1, ntyp
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if (tvanp (nt) ) then
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ijh = 1
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do ih = 1, nh (nt)
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do jh = ih, nh (nt)
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call qvan2 (ngm, ih, jh, nt, qmod, qgm, ylmk0)
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do na = 1, nat
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if (ityp (na) .eq.nt) then
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2003-01-20 05:58:50 +08:00
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!
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! The product of potential, structure factor and iG
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!
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2003-02-08 00:04:36 +08:00
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do is = 1, nspin
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do ig = 1, ngm
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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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cfac = aux (ig, is) * CONJG(eigts1 (ig1 (ig), na) *&
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eigts2 (ig2 (ig), na) *&
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eigts3 (ig3 (ig), na) )
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2003-02-08 00:04:36 +08:00
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aux1 (ig, 1) = g (1, ig) * cfac
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aux1 (ig, 2) = g (2, ig) * cfac
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aux1 (ig, 3) = g (3, ig) * cfac
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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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! and the product with the Q functions
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! G=0 term gives no contribution
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!
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2003-02-08 00:04:36 +08:00
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do ipol = 1, 3
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2003-01-20 05:58:50 +08:00
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ddeeq (ipol, ijh, na, is) = omega * fact * &
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DDOT (2 * ngm, aux1 (1, ipol), 1, qgm, 1)
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enddo
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enddo
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endif
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enddo
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2003-02-08 00:04:36 +08:00
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ijh = ijh + 1
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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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endif
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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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2003-02-08 00:04:36 +08:00
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call reduce (3 * nhm * (nhm + 1) * nat * nspin / 2, ddeeq)
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2003-01-20 05:58:50 +08:00
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#endif
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2003-11-04 18:53:05 +08:00
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! WRITE( stdout,'( "dmatrix atom ",i4)') na
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2003-01-20 05:58:50 +08:00
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! do ih = 1, nh(nt)
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2003-11-04 18:53:05 +08:00
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! WRITE( stdout,'(8f9.4)') (ddeeq(ipol,ih,jh,na),jh=1,nh(nt))
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2003-01-20 05:58:50 +08:00
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! end do
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2003-11-04 18:53:05 +08:00
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! WRITE( stdout,'( "dion pseudo ",i4)') nt
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2003-01-20 05:58:50 +08:00
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! do ih = 1, nh(nt)
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2004-06-22 16:03:59 +08:00
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! WRITE( stdout,'(8f9.4)') (dvan(ih,jh,nt),jh=1,nh(nt))
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2003-01-20 05:58:50 +08:00
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! end do
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2003-02-08 00:04:36 +08:00
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do is = 1, nspin
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do na = 1, nat
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nt = ityp (na)
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dim = (nh (nt) * (nh (nt) + 1) ) / 2
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do ipol = 1, 3
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do ir = 1, dim
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2003-01-20 05:58:50 +08:00
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forcenl (ipol, na) = forcenl (ipol, na) + &
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ddeeq (ipol, ir, na, is) * becsum (ir, na, is)
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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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deallocate (ylmk0)
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2004-05-08 18:24:24 +08:00
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deallocate (qgm)
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2003-02-08 00:04:36 +08:00
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deallocate (qmod)
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deallocate (ddeeq)
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deallocate (aux1)
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deallocate (aux)
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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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return
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2003-01-20 05:58:50 +08:00
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end subroutine addusforce
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