mirror of https://gitlab.com/QEF/q-e.git
Duplicated code from GWW deleted, small changes done to interpolation routines
interp_beta and interp_dbeta to ensure that GWW/simple/ still work. NO WARRANTY.
This commit is contained in:
parent
4460aa8b22
commit
e9c66da611
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@ -18,7 +18,6 @@ SIMPLEOBJS = \
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epe.o \
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gk_sort_limit.o \
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khamiltonian.o \
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init_us_2_max.o \
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commutator.o
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@ -14,8 +14,7 @@ subroutine gen_beta_simple (qk, npw_max, dvkb)
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USE klist, ONLY : ngk
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USE gvect, ONLY : mill, eigts1, eigts2, eigts3, g
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USE uspp, ONLY : nkb, indv, nhtol, nhtolm
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USE uspp_data, ONLY : nqx, tab_beta, dq
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USE uspp_param, ONLY : upf, lmaxkb, nbetam, nh
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USE uspp_param, ONLY : lmaxkb, nbetam, nh
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USE io_global, ONLY : stdout
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!
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implicit none
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@ -26,7 +25,7 @@ subroutine gen_beta_simple (qk, npw_max, dvkb)
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!
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! local variables
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!
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integer :: ikb, nb, ih, ig, i0, i1, i2, i3 , nt
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integer :: ikb, nb, ih, ig, nt
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! counter on beta functions
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! counter on beta functions
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! counter on beta functions
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@ -34,7 +33,7 @@ subroutine gen_beta_simple (qk, npw_max, dvkb)
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! index of the first nonzero point in the r
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! counter on atomic type
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real(DP) :: arg, px, ux, vx, wx
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real(DP) :: arg
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! argument of the atomic phase factor
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complex(DP) :: phase, pref
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@ -43,7 +42,6 @@ subroutine gen_beta_simple (qk, npw_max, dvkb)
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integer :: na, l, iig, lm, iq
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real(DP), allocatable :: djl (:,:,:), ylm (:,:), q (:), gk (:,:)
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real(DP) :: qt
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complex(DP), allocatable :: sk (:)
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call start_clock('gen_beta1')
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@ -70,28 +68,11 @@ subroutine gen_beta_simple (qk, npw_max, dvkb)
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call stop_clock('stres_us32')
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call start_clock('stres_us33')
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do ig = 1, npw_max
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q (ig) = SQRT (q(ig)) * tpiba
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enddo
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do nt = 1, ntyp
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do nb = 1, upf(nt)%nbeta
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do ig = 1, npw_max
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qt = sqrt(q (ig)) * tpiba
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px = qt / dq - int (qt / 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 = qt / 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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if (i3 <= nqx) then ! Approximation
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djl(ig,nb,nt) = ( tab_beta (i0, nb, nt) * (-vx*wx-ux*wx-ux*vx)/6.d0 + &
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tab_beta (i1, nb, nt) * (+vx*wx-px*wx-px*vx)/2.d0 - &
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tab_beta (i2, nb, nt) * (+ux*wx-px*wx-px*ux)/2.d0 + &
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tab_beta (i3, nb, nt) * (+ux*vx-px*vx-px*ux)/6.d0 )/dq
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else
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djl(ig,nb,nt) = 0.d0 ! Approximation
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endif
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enddo
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enddo
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CALL interp_dbeta( nt, npw_max, q, djl(:,:,nt) )
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enddo
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call stop_clock('stres_us33')
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call start_clock('stres_us34')
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@ -156,7 +137,6 @@ subroutine gen_beta_simple_2 (qk, npw_max, u, dvkb)
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USE klist, ONLY : ngk, igk_k
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USE gvect, ONLY : mill, eigts1, eigts2, eigts3, g
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USE uspp, ONLY : nkb, indv, nhtol, nhtolm
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USE uspp_data, ONLY : nqx, tab_beta, dq
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USE uspp_param, ONLY : upf, lmaxkb, nbetam, nh
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!
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implicit none
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@ -166,10 +146,9 @@ subroutine gen_beta_simple_2 (qk, npw_max, u, dvkb)
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real(DP) :: u (3)
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complex(DP) :: dvkb (npw_max, nkb)
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integer :: na, nt, nb, ih, l, lm, ikb, iig, ipol, i0, i1, i2, &
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i3, ig
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integer :: na, nt, nb, ih, l, lm, ikb, iig, ipol, ig
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real(DP), allocatable :: gk(:,:), q (:)
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real(DP) :: px, ux, vx, wx, arg
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real(DP) :: arg
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real(DP), allocatable :: vkb0 (:,:,:), dylm (:,:), dylm_u (:,:)
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! dylm = d Y_lm/dr_i in cartesian axes
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@ -211,26 +190,7 @@ subroutine gen_beta_simple_2 (qk, npw_max, u, dvkb)
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do nt = 1, ntyp
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! calculate beta in G-space using an interpolation table
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do nb = 1, upf(nt)%nbeta
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do ig = 1, npw_max
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px = q (ig) / dq - int (q (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 = q (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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if (i3<=nqx) then ! DEBUG
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vkb0 (ig, nb, nt) = tab_beta (i0, nb, nt) * ux * vx * wx / 6.d0 + &
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tab_beta (i1, nb, nt) * px * vx * wx / 2.d0 - &
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tab_beta (i2, nb, nt) * px * ux * wx / 2.d0 + &
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tab_beta (i3, nb, nt) * px * ux * vx / 6.d0
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else
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vkb0 (ig, nb, nt) = 0.d0 ! DEBUG
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endif
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enddo
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enddo
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CALL interp_beta( nt, npw_max, q, vkb0(:,:,nt) )
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enddo
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deallocate (q)
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@ -1,150 +0,0 @@
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!
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! Copyright (C) 2001-2015 Quantum ESPRESSO 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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subroutine init_us_2_max (npw_, igk_, q_, vkb_)
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!----------------------------------------------------------------------
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!
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! Calculates beta functions (Kleinman-Bylander projectors), with
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! structure factor, for all atoms, in reciprocal space. On input:
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! npw_ : number of PWs
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! igk_(npw_) : indices of G in the list of q+G vectors
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! q_(3) : q vector (2pi/a units)
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! On output:
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! vkb_(npw_,nkb) : beta functions
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!
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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, omega
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USE constants, ONLY : tpi
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USE gvect, ONLY : eigts1, eigts2, eigts3, mill, g
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USE uspp_data, ONLY : nqx, dq, tab_beta
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USE uspp, ONLY : nkb, nhtol, nhtolm, indv
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USE uspp_param, ONLY : upf, lmaxkb, nhm, nh
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USE io_global, ONLY : stdout
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!
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implicit none
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!
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INTEGER, INTENT (IN) :: npw_, igk_ (npw_)
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REAL(dp), INTENT(IN) :: q_(3)
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COMPLEX(dp), INTENT(OUT) :: vkb_ (npw_, nkb)
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!
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! Local variables
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!
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integer :: i0,i1,i2,i3, ig, lm, na, nt, nb, ih, jkb
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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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complex(DP) :: phase, pref
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complex(DP), allocatable :: sk(:)
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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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call start_clock ('init_us_2_max')
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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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! write(*,'(3i4,i5,3f10.5)') size(tab,1), size(tab,2), size(tab,3), size(vq), q_
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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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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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! |beta_lm(q)> = (4pi/omega).Y_lm(q).f_l(q).(i^l).S(q)
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jkb = 0
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do nt = 1, ntyp
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! calculate beta in G-space using an interpolation table f_l(q)=\int _0 ^\infty dr r^2 f_l(r) j_l(q.r)
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do nb = 1, upf(nt)%nbeta
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do ig = 1, npw_
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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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if (i3<=nqx) then ! WARNING: Here we change from the original subroutine init_us_2.f90
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vq (ig) = tab_beta (i0, nb, nt) * ux * vx * wx / 6.d0 + &
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tab_beta (i1, nb, nt) * px * vx * wx / 2.d0 - &
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tab_beta (i2, nb, nt) * px * ux * wx / 2.d0 + &
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tab_beta (i3, nb, nt) * px * ux * vx / 6.d0
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else
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vq(ig) = 0.0
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endif
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enddo
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! add spherical harmonic part (Y_lm(q)*f_l(q))
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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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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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phase = CMPLX(cos (arg), - sin (arg) ,kind=DP)
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do ig = 1, npw_
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sk (ig) = eigts1 (mill(1,igk_(ig)), na) * &
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eigts2 (mill(2,igk_(ig)), na) * &
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eigts3 (mill(3,igk_(ig)), na)
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enddo
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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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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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call stop_clock ('init_us_2_max')
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return
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end subroutine init_us_2_max
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@ -232,7 +232,7 @@ subroutine khamiltonian
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!
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call start_clock('Vnloc')
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if (nkb>0) then
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call init_us_2_max(npw_max,igkk,qk,vkb_max) ! get the projectors \beta_Ilm (k-dependent)
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call init_us_2(npw_max,igkk,qk,vkb_max) ! get the projectors \beta_Ilm (k-dependent)
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endif
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!vkb_max(npwx+1:npw_max,1:nkb) = 0.d0 ! WARNING: HERE I PUT TO ZERO THE ELEMENTS OF BETA WiTH G > npwx
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!
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@ -233,10 +233,14 @@ SUBROUTINE interp_dbeta( nt, npw, qg, vq )
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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,nb) = ( tab_beta(i0,nb,nt) * (-vx*wx-ux*wx-ux*vx)/6.0_dp + &
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tab_beta(i1,nb,nt) * (+vx*wx-px*wx-px*vx)/2.0_dp - &
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tab_beta(i2,nb,nt) * (+ux*wx-px*wx-px*ux)/2.0_dp + &
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tab_beta(i3,nb,nt) * (+ux*vx-px*vx-px*ux)/6.0_dp ) / dq
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IF ( i3 <= nqx ) THEN
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vq(ig,nb) = ( tab_beta(i0,nb,nt) * (-vx*wx-ux*wx-ux*vx)/6.0_dp + &
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tab_beta(i1,nb,nt) * (+vx*wx-px*wx-px*vx)/2.0_dp - &
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tab_beta(i2,nb,nt) * (+ux*wx-px*wx-px*ux)/2.0_dp + &
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tab_beta(i3,nb,nt) * (+ux*vx-px*vx-px*ux)/6.0_dp )/dq
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ELSE
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vq(ig,nb) = 0.0_dp
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END IF
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ENDDO
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END DO
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!$acc end data
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@ -176,7 +176,7 @@ SUBROUTINE interp_beta( nt, npw_, qg, vq )
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!
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USE upf_kinds, ONLY : dp
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USE uspp_param, ONLY : upf, nbetam
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USE uspp_data, ONLY : dq, tab_beta
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USE uspp_data, ONLY : nqx, dq, tab_beta
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!
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implicit none
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integer, intent(in) :: nt, npw_
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@ -193,18 +193,24 @@ SUBROUTINE interp_beta( nt, npw_, qg, vq )
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DO ig = 1, npw_
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qgr = qg(ig)
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px = qgr / dq - DBLE(INT(qgr/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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ux = 1.0_dp - px
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vx = 2.0_dp - px
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wx = 3.0_dp - px
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i0 = INT(qgr/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,nb) = &
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tab_beta(i0,nb,nt) * ux * vx * wx / 6.d0 + &
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tab_beta(i1,nb,nt) * px * vx * wx / 2.d0 - &
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tab_beta(i2,nb,nt) * px * ux * wx / 2.d0 + &
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tab_beta(i3,nb,nt) * px * ux * vx / 6.d0
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if ( i3 <= nqx ) then
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vq(ig,nb) = &
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tab_beta(i0,nb,nt) * ux * vx * wx / 6.0_dp + &
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tab_beta(i1,nb,nt) * px * vx * wx / 2.0_dp - &
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tab_beta(i2,nb,nt) * px * ux * wx / 2.0_dp + &
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tab_beta(i3,nb,nt) * px * ux * vx / 6.0_dp
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else
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!! This case should never happen if tab_beta is properly allocated
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!! (setting q_max to be large enough) - for compatibility with GWW
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vq(ig,nb) = 0.0_dp
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end if
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END DO
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END DO
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!$acc end data
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