Commit 2fbcb04d authored by giannozz's avatar giannozz

Unused (and almost duplicated) routine init_gipaw_2_no_phase removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13192 c92efa57-630b-4861-b058-cf58834340f0
parent e1d2dddd
......@@ -155,163 +155,3 @@ subroutine init_gipaw_2 (npw_, igk_, q_, vkb_)
call stop_clock ('init_gipaw_2')
return
end subroutine init_gipaw_2
!
! Copyright (C) 2001 PWSCF group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!----------------------------------------------------------------------
subroutine init_gipaw_2_no_phase (npw_, igk_, q_, vkb_)
!----------------------------------------------------------------------
!
! Calculates paw_beta functions (paw projectors), with
! structure factor, for all atoms, in reciprocal space
!
USE kinds , ONLY : dp
USE constants , ONLY : tpi
USE wvfct , ONLY : npwx
USE cell_base , ONLY : tpiba
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau
USE gvect , ONLY : eigts1, eigts2, eigts3, g, mill
USE paw_gipaw, ONLY : paw_nkb, paw_recon, paw_lmaxkb
USE us, ONLY : nqx, dq, spline_ps
USE splinelib
!
implicit none
!
integer :: npw_, igk_ (npw_)
! input: number of PW's
! input: indices of q+G
real(DP) :: q_(3)
! input: q vector
complex(DP) :: vkb_ (npwx, paw_nkb)
! output: beta functions
!
! Local variables
!
integer :: i0,i1,i2,i3, ig, l, lm, na, nt, nb, ih, jkb
real(DP) :: px, ux, vx, wx, arg
real(DP), allocatable :: gk (:,:), qg (:), vq (:), ylm (:,:), vkb1(:,:)
complex(DP) :: phase, pref
complex(DP), allocatable :: sk(:)
real(DP), allocatable :: xdata(:)
integer :: iq
!
!
if (paw_lmaxkb.lt.0) return
call start_clock ('init_gipaw_2')
allocate ( sk( npw_))
allocate ( qg( npw_))
allocate ( vq( npw_))
allocate ( ylm( npw_, (paw_lmaxkb + 1) **2))
allocate ( gk( 3, npw_))
!
do ig = 1, npw_
gk (1,ig) = q_(1) + g(1, igk_(ig) )
gk (2,ig) = q_(2) + g(2, igk_(ig) )
gk (3,ig) = q_(3) + g(3, igk_(ig) )
qg (ig) = gk(1, ig)**2 + gk(2, ig)**2 + gk(3, ig)**2
enddo
!
call ylmr2 ((paw_lmaxkb+1)**2, npw_, gk, qg, ylm)
!
! set now qg=|q+G| in atomic units
!
do ig = 1, npw_
qg(ig) = sqrt(qg(ig))*tpiba
enddo
if (spline_ps) then
allocate(xdata(nqx))
do iq = 1, nqx
xdata(iq) = (iq - 1) * dq
enddo
endif
jkb = 0
do nt = 1, ntyp
allocate ( vkb1(npw_,paw_recon(nt)%paw_nh) )
! calculate beta in G-space using an interpolation table
do nb = 1, paw_recon(nt)%paw_nbeta
do ig = 1, npw_
if (spline_ps) then
vq(ig) = splint ( xdata, paw_recon(nt)%paw_tab(:,nb), &
paw_recon(nt)%paw_tab_d2y(:,nb), qg(ig) )
else
px = qg (ig) / dq - int (qg (ig) / dq)
ux = 1.d0 - px
vx = 2.d0 - px
wx = 3.d0 - px
i0 = qg (ig) / dq + 1
i1 = i0 + 1
i2 = i0 + 2
i3 = i0 + 3
vq (ig) = paw_recon(nt)%paw_tab(i0,nb) * ux * vx * wx / 6.d0 + &
paw_recon(nt)%paw_tab(i1,nb) * px * vx * wx / 2.d0 - &
paw_recon(nt)%paw_tab(i2,nb) * px * ux * wx / 2.d0 + &
paw_recon(nt)%paw_tab(i3,nb) * px * ux * vx / 6.d0
endif
enddo
! add spherical harmonic part
do ih = 1, paw_recon(nt)%paw_nh
if ( nb == paw_recon(nt)%paw_indv(ih) ) then
l = paw_recon(nt)%paw_nhtol(ih)
lm = l * l + paw_recon(nt)%paw_nhtom(ih)
do ig = 1, npw_
vkb1(ig,ih) = ylm(ig,lm) * vq(ig)
enddo
endif
enddo
enddo
!
! vkb1 contains all betas including angular part for type nt
! now add the structure factor and factor (-i)^l
!
do na = 1, nat
! ordering: first all betas for atoms of type 1
! then all betas for atoms of type 2 and so on
if (ityp (na) .eq.nt) then
arg = (q_(1) * tau (1, na) + &
q_(2) * tau (2, na) + &
q_(3) * tau (3, na) ) * tpi
phase = CMPLX(cos (arg), - sin (arg) ,kind=DP)
do ig = 1, npw_
sk (ig) = eigts1 (mill(1,igk_(ig)), na) * &
eigts2 (mill(2,igk_(ig)), na) * &
eigts3 (mill(3,igk_(ig)), na)
enddo
do ih = 1, paw_recon(nt)%paw_nh
jkb = jkb + 1
pref = (0.d0, -1.d0) ** paw_recon(nt)%paw_nhtol(ih) ! * phase
do ig = 1, npw_
vkb_(ig, jkb) = vkb1 (ig,ih) * sk (ig) * pref
enddo
enddo
endif
enddo
deallocate (vkb1)
enddo
deallocate (gk)
deallocate (ylm)
deallocate (vq)
deallocate (qg)
deallocate (sk)
call stop_clock ('init_gipaw_2')
return
end subroutine init_gipaw_2_no_phase
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