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 init_us_2 (npw_, igk_, q_, vkb_)
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2003-01-20 05:58:50 +08:00
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!----------------------------------------------------------------------
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!
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! Calculates beta functions (Kleinman-Bylander projectors), with
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2003-02-08 00:04:36 +08:00
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! structure factor, for all atoms, in reciprocal space
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2003-01-20 05:58:50 +08:00
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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, tau
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USE cell_base, ONLY : tpiba
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USE constants, ONLY : tpi
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USE gvect, ONLY : eigts1, eigts2, eigts3, ig1, ig2, ig3, g
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USE wvfct, ONLY : npw, npwx, igk
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2007-07-13 17:43:45 +08:00
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USE us, ONLY : nqx, dq, tab, tab_d2y, spline_ps
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2006-09-15 17:06:15 +08:00
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USE splinelib
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2004-06-12 21:44:18 +08:00
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USE uspp, ONLY : nkb, vkb, nhtol, nhtolm, indv
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The following pseudopotential-related variables in module uspp_param:
zp, psd, dion, betar, jjj, qqq, qfunc, qfcoef, vloc_at, rinner,
nbeta, kkbeta, nqf, nqlc, lll, tvanp
have been replaced by the corresponding variables in structure 'upf'.
There shouldn't be any side effects, but who knows. There is still a
copy of the above variables that will be removed sooner or later.
Basically : variable([i,j,k,..,]n) => upf(n)%variable [(i,j,k,..)]
Note that upf%qfunc has for the time being three indices instead of two,
and that upf%kkbeta is the analogous of kkbeta and not what it used to be.
The logic of this operation will be clearer when it will be completed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4308 c92efa57-630b-4861-b058-cf58834340f0
2007-10-05 17:26:23 +08:00
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USE uspp_param, ONLY : upf, lmaxkb, nhm, nh
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!
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implicit none
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!
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integer :: npw_, igk_ (npw_)
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! input: number of PW's
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! input: indices of q+G
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2005-08-28 22:09:42 +08:00
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real(DP) :: q_(3)
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! input: q vector
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2005-08-28 22:09:42 +08:00
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complex(DP) :: vkb_ (npwx, nkb)
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! output: beta functions
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!
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! Local variables
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!
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integer :: i0,i1,i2,i3, ig, l, lm, na, nt, nb, ih, jkb
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2005-08-28 22:09:42 +08:00
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real(DP) :: px, ux, vx, wx, arg
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real(DP), allocatable :: gk (:,:), qg (:), vq (:), ylm (:,:), vkb1(:,:)
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2005-08-28 22:09:42 +08:00
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complex(DP) :: phase, pref
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complex(DP), allocatable :: sk(:)
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2006-09-15 17:06:15 +08:00
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real(DP), allocatable :: xdata(:)
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2007-01-25 19:42:52 +08:00
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integer :: iq
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!
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!
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if (lmaxkb.lt.0) return
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2003-02-08 00:04:36 +08:00
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call start_clock ('init_us_2')
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allocate (vkb1( npw_,nhm))
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allocate ( sk( npw_))
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allocate ( qg( npw_))
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allocate ( vq( npw_))
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allocate ( ylm( npw_, (lmaxkb + 1) **2))
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allocate ( gk( 3, npw_))
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!
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do ig = 1, npw_
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gk (1,ig) = q_(1) + g(1, igk_(ig) )
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gk (2,ig) = q_(2) + g(2, igk_(ig) )
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gk (3,ig) = q_(3) + g(3, igk_(ig) )
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qg (ig) = gk(1, ig)**2 + gk(2, ig)**2 + gk(3, ig)**2
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enddo
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!
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2003-02-08 00:04:36 +08:00
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call ylmr2 ((lmaxkb+1)**2, npw_, gk, qg, ylm)
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!
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! set now qg=|q+G| in atomic units
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!
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do ig = 1, npw_
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qg(ig) = sqrt(qg(ig))*tpiba
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enddo
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2007-01-25 19:42:52 +08:00
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if (spline_ps) then
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2007-07-13 17:43:45 +08:00
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allocate(xdata(nqx))
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do iq = 1, nqx
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2007-01-25 19:42:52 +08:00
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xdata(iq) = (iq - 1) * dq
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enddo
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endif
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2006-09-15 17:06:15 +08:00
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2003-02-08 00:04:36 +08:00
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jkb = 0
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do nt = 1, ntyp
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2003-01-20 05:58:50 +08:00
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! calculate beta in G-space using an interpolation table
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The following pseudopotential-related variables in module uspp_param:
zp, psd, dion, betar, jjj, qqq, qfunc, qfcoef, vloc_at, rinner,
nbeta, kkbeta, nqf, nqlc, lll, tvanp
have been replaced by the corresponding variables in structure 'upf'.
There shouldn't be any side effects, but who knows. There is still a
copy of the above variables that will be removed sooner or later.
Basically : variable([i,j,k,..,]n) => upf(n)%variable [(i,j,k,..)]
Note that upf%qfunc has for the time being three indices instead of two,
and that upf%kkbeta is the analogous of kkbeta and not what it used to be.
The logic of this operation will be clearer when it will be completed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4308 c92efa57-630b-4861-b058-cf58834340f0
2007-10-05 17:26:23 +08:00
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do nb = 1, upf(nt)%nbeta
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do ig = 1, npw_
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if (spline_ps) then
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vq(ig) = splint(xdata, tab(:,nb,nt), tab_d2y(:,nb,nt), qg(ig))
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else
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px = qg (ig) / dq - int (qg (ig) / dq)
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ux = 1.d0 - px
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vx = 2.d0 - px
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wx = 3.d0 - px
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i0 = INT( qg (ig) / dq ) + 1
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i1 = i0 + 1
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i2 = i0 + 2
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i3 = i0 + 3
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vq (ig) = tab (i0, nb, nt) * ux * vx * wx / 6.d0 + &
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tab (i1, nb, nt) * px * vx * wx / 2.d0 - &
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tab (i2, nb, nt) * px * ux * wx / 2.d0 + &
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tab (i3, nb, nt) * px * ux * vx / 6.d0
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endif
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enddo
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! add spherical harmonic part
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do ih = 1, nh (nt)
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if (nb.eq.indv (ih, nt) ) then
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l = nhtol (ih, nt)
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2004-04-28 18:25:36 +08:00
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lm =nhtolm (ih, nt)
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do ig = 1, npw_
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vkb1 (ig,ih) = ylm (ig, lm) * vq (ig)
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enddo
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endif
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enddo
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enddo
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!
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! vkb1 contains all betas including angular part for type nt
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! now add the structure factor and factor (-i)^l
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!
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do na = 1, nat
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! ordering: first all betas for atoms of type 1
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! then all betas for atoms of type 2 and so on
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if (ityp (na) .eq.nt) then
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arg = (q_(1) * tau (1, na) + &
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q_(2) * tau (2, na) + &
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q_(3) * tau (3, na) ) * tpi
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2009-08-02 01:48:59 +08:00
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phase = CMPLX(cos (arg), - sin (arg) ,kind=DP)
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2003-01-20 05:58:50 +08:00
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do ig = 1, npw_
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sk (ig) = eigts1 (ig1(igk_(ig)), na) * &
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eigts2 (ig2(igk_(ig)), na) * &
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eigts3 (ig3(igk_(ig)), na)
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enddo
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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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jkb = jkb + 1
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pref = (0.d0, -1.d0) **nhtol (ih, nt) * phase
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do ig = 1, npw_
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vkb_(ig, jkb) = vkb1 (ig,ih) * sk (ig) * pref
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enddo
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enddo
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endif
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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 (gk)
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deallocate (ylm)
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deallocate (vq)
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deallocate (qg)
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deallocate (sk)
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deallocate (vkb1)
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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 stop_clock ('init_us_2')
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return
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2003-01-20 05:58:50 +08:00
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end subroutine init_us_2
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