From e9c66da61189ef9afae8cd7eaa6372d39b01d6ef Mon Sep 17 00:00:00 2001 From: Paolo Giannozzi Date: Tue, 2 Jan 2024 17:37:01 +0100 Subject: [PATCH] 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. --- GWW/simple/Makefile | 1 - GWW/simple/commutator.f90 | 60 +++----------- GWW/simple/init_us_2_max.f90 | 150 ----------------------------------- GWW/simple/khamiltonian.f90 | 2 +- upflib/gen_us_dj.f90 | 12 ++- upflib/init_us_2_acc.f90 | 24 +++--- 6 files changed, 34 insertions(+), 215 deletions(-) delete mode 100644 GWW/simple/init_us_2_max.f90 diff --git a/GWW/simple/Makefile b/GWW/simple/Makefile index 581d69db1..e86ddefb3 100644 --- a/GWW/simple/Makefile +++ b/GWW/simple/Makefile @@ -18,7 +18,6 @@ SIMPLEOBJS = \ epe.o \ gk_sort_limit.o \ khamiltonian.o \ - init_us_2_max.o \ commutator.o diff --git a/GWW/simple/commutator.f90 b/GWW/simple/commutator.f90 index 905be9764..33f52f466 100644 --- a/GWW/simple/commutator.f90 +++ b/GWW/simple/commutator.f90 @@ -14,8 +14,7 @@ subroutine gen_beta_simple (qk, npw_max, dvkb) USE klist, ONLY : ngk USE gvect, ONLY : mill, eigts1, eigts2, eigts3, g USE uspp, ONLY : nkb, indv, nhtol, nhtolm - USE uspp_data, ONLY : nqx, tab_beta, dq - USE uspp_param, ONLY : upf, lmaxkb, nbetam, nh + USE uspp_param, ONLY : lmaxkb, nbetam, nh USE io_global, ONLY : stdout ! implicit none @@ -26,7 +25,7 @@ subroutine gen_beta_simple (qk, npw_max, dvkb) ! ! local variables ! - integer :: ikb, nb, ih, ig, i0, i1, i2, i3 , nt + integer :: ikb, nb, ih, ig, nt ! counter on beta functions ! counter on beta functions ! counter on beta functions @@ -34,7 +33,7 @@ subroutine gen_beta_simple (qk, npw_max, dvkb) ! index of the first nonzero point in the r ! counter on atomic type - real(DP) :: arg, px, ux, vx, wx + real(DP) :: arg ! argument of the atomic phase factor complex(DP) :: phase, pref @@ -43,7 +42,6 @@ subroutine gen_beta_simple (qk, npw_max, dvkb) integer :: na, l, iig, lm, iq real(DP), allocatable :: djl (:,:,:), ylm (:,:), q (:), gk (:,:) - real(DP) :: qt complex(DP), allocatable :: sk (:) call start_clock('gen_beta1') @@ -70,28 +68,11 @@ subroutine gen_beta_simple (qk, npw_max, dvkb) call stop_clock('stres_us32') call start_clock('stres_us33') + do ig = 1, npw_max + q (ig) = SQRT (q(ig)) * tpiba + enddo do nt = 1, ntyp - do nb = 1, upf(nt)%nbeta - do ig = 1, npw_max - qt = sqrt(q (ig)) * tpiba - px = qt / dq - int (qt / dq) - ux = 1.d0 - px - vx = 2.d0 - px - wx = 3.d0 - px - i0 = qt / dq + 1 - i1 = i0 + 1 - i2 = i0 + 2 - i3 = i0 + 3 - if (i3 <= nqx) then ! Approximation - djl(ig,nb,nt) = ( tab_beta (i0, nb, nt) * (-vx*wx-ux*wx-ux*vx)/6.d0 + & - tab_beta (i1, nb, nt) * (+vx*wx-px*wx-px*vx)/2.d0 - & - tab_beta (i2, nb, nt) * (+ux*wx-px*wx-px*ux)/2.d0 + & - tab_beta (i3, nb, nt) * (+ux*vx-px*vx-px*ux)/6.d0 )/dq - else - djl(ig,nb,nt) = 0.d0 ! Approximation - endif - enddo - enddo + CALL interp_dbeta( nt, npw_max, q, djl(:,:,nt) ) enddo call stop_clock('stres_us33') call start_clock('stres_us34') @@ -156,7 +137,6 @@ subroutine gen_beta_simple_2 (qk, npw_max, u, dvkb) USE klist, ONLY : ngk, igk_k USE gvect, ONLY : mill, eigts1, eigts2, eigts3, g USE uspp, ONLY : nkb, indv, nhtol, nhtolm - USE uspp_data, ONLY : nqx, tab_beta, dq USE uspp_param, ONLY : upf, lmaxkb, nbetam, nh ! implicit none @@ -166,10 +146,9 @@ subroutine gen_beta_simple_2 (qk, npw_max, u, dvkb) real(DP) :: u (3) complex(DP) :: dvkb (npw_max, nkb) - integer :: na, nt, nb, ih, l, lm, ikb, iig, ipol, i0, i1, i2, & - i3, ig + integer :: na, nt, nb, ih, l, lm, ikb, iig, ipol, ig real(DP), allocatable :: gk(:,:), q (:) - real(DP) :: px, ux, vx, wx, arg + real(DP) :: arg real(DP), allocatable :: vkb0 (:,:,:), dylm (:,:), dylm_u (:,:) ! dylm = d Y_lm/dr_i in cartesian axes @@ -211,26 +190,7 @@ subroutine gen_beta_simple_2 (qk, npw_max, u, dvkb) do nt = 1, ntyp ! calculate beta in G-space using an interpolation table - do nb = 1, upf(nt)%nbeta - do ig = 1, npw_max - px = q (ig) / dq - int (q (ig) / dq) - ux = 1.d0 - px - vx = 2.d0 - px - wx = 3.d0 - px - i0 = q (ig) / dq + 1 - i1 = i0 + 1 - i2 = i0 + 2 - i3 = i0 + 3 - if (i3<=nqx) then ! DEBUG - vkb0 (ig, nb, nt) = tab_beta (i0, nb, nt) * ux * vx * wx / 6.d0 + & - tab_beta (i1, nb, nt) * px * vx * wx / 2.d0 - & - tab_beta (i2, nb, nt) * px * ux * wx / 2.d0 + & - tab_beta (i3, nb, nt) * px * ux * vx / 6.d0 - else - vkb0 (ig, nb, nt) = 0.d0 ! DEBUG - endif - enddo - enddo + CALL interp_beta( nt, npw_max, q, vkb0(:,:,nt) ) enddo deallocate (q) diff --git a/GWW/simple/init_us_2_max.f90 b/GWW/simple/init_us_2_max.f90 deleted file mode 100644 index e5ba80002..000000000 --- a/GWW/simple/init_us_2_max.f90 +++ /dev/null @@ -1,150 +0,0 @@ -! -! Copyright (C) 2001-2015 Quantum ESPRESSO 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_us_2_max (npw_, igk_, q_, vkb_) - !---------------------------------------------------------------------- - ! - ! Calculates beta functions (Kleinman-Bylander projectors), with - ! structure factor, for all atoms, in reciprocal space. On input: - ! npw_ : number of PWs - ! igk_(npw_) : indices of G in the list of q+G vectors - ! q_(3) : q vector (2pi/a units) - ! On output: - ! vkb_(npw_,nkb) : beta functions - ! - USE kinds, ONLY : DP - USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau - USE cell_base, ONLY : tpiba, omega - USE constants, ONLY : tpi - USE gvect, ONLY : eigts1, eigts2, eigts3, mill, g - USE uspp_data, ONLY : nqx, dq, tab_beta - USE uspp, ONLY : nkb, nhtol, nhtolm, indv - USE uspp_param, ONLY : upf, lmaxkb, nhm, nh - USE io_global, ONLY : stdout - ! - implicit none - ! - INTEGER, INTENT (IN) :: npw_, igk_ (npw_) - REAL(dp), INTENT(IN) :: q_(3) - COMPLEX(dp), INTENT(OUT) :: vkb_ (npw_, nkb) - ! - ! Local variables - ! - integer :: i0,i1,i2,i3, ig, 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(:) - - integer :: iq - - ! - ! - if (lmaxkb.lt.0) return - call start_clock ('init_us_2_max') - allocate (vkb1( npw_,nhm)) - allocate ( sk( npw_)) - allocate ( qg( npw_)) - allocate ( vq( npw_)) - allocate ( ylm( npw_, (lmaxkb + 1) **2)) - allocate ( gk( 3, npw_)) - ! -! write(*,'(3i4,i5,3f10.5)') size(tab,1), size(tab,2), size(tab,3), size(vq), q_ - - 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 ((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 - - ! |beta_lm(q)> = (4pi/omega).Y_lm(q).f_l(q).(i^l).S(q) - jkb = 0 - do nt = 1, ntyp - ! 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) - do nb = 1, upf(nt)%nbeta - do ig = 1, npw_ - px = qg (ig) / dq - int (qg (ig) / dq) - ux = 1.d0 - px - vx = 2.d0 - px - wx = 3.d0 - px - i0 = INT( qg (ig) / dq ) + 1 - i1 = i0 + 1 - i2 = i0 + 2 - i3 = i0 + 3 - if (i3<=nqx) then ! WARNING: Here we change from the original subroutine init_us_2.f90 - vq (ig) = tab_beta (i0, nb, nt) * ux * vx * wx / 6.d0 + & - tab_beta (i1, nb, nt) * px * vx * wx / 2.d0 - & - tab_beta (i2, nb, nt) * px * ux * wx / 2.d0 + & - tab_beta (i3, nb, nt) * px * ux * vx / 6.d0 - else - vq(ig) = 0.0 - endif - enddo - ! add spherical harmonic part (Y_lm(q)*f_l(q)) - do ih = 1, nh (nt) - if (nb.eq.indv (ih, nt) ) then - !l = nhtol (ih, nt) - lm =nhtolm (ih, nt) - 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, nh (nt) - jkb = jkb + 1 - pref = (0.d0, -1.d0) **nhtol (ih, nt) * phase - do ig = 1, npw_ - vkb_(ig, jkb) = vkb1 (ig,ih) * sk (ig) * pref - enddo - - enddo - endif - enddo - enddo - - deallocate (gk) - deallocate (ylm) - deallocate (vq) - deallocate (qg) - deallocate (sk) - deallocate (vkb1) - - call stop_clock ('init_us_2_max') - return -end subroutine init_us_2_max - diff --git a/GWW/simple/khamiltonian.f90 b/GWW/simple/khamiltonian.f90 index 708677ab7..eee0cd23f 100644 --- a/GWW/simple/khamiltonian.f90 +++ b/GWW/simple/khamiltonian.f90 @@ -232,7 +232,7 @@ subroutine khamiltonian ! call start_clock('Vnloc') if (nkb>0) then - call init_us_2_max(npw_max,igkk,qk,vkb_max) ! get the projectors \beta_Ilm (k-dependent) + call init_us_2(npw_max,igkk,qk,vkb_max) ! get the projectors \beta_Ilm (k-dependent) endif !vkb_max(npwx+1:npw_max,1:nkb) = 0.d0 ! WARNING: HERE I PUT TO ZERO THE ELEMENTS OF BETA WiTH G > npwx ! diff --git a/upflib/gen_us_dj.f90 b/upflib/gen_us_dj.f90 index 92e519a44..ef09b51c1 100644 --- a/upflib/gen_us_dj.f90 +++ b/upflib/gen_us_dj.f90 @@ -233,10 +233,14 @@ SUBROUTINE interp_dbeta( nt, npw, qg, vq ) i1 = i0 + 1 i2 = i0 + 2 i3 = i0 + 3 - vq(ig,nb) = ( tab_beta(i0,nb,nt) * (-vx*wx-ux*wx-ux*vx)/6.0_dp + & - tab_beta(i1,nb,nt) * (+vx*wx-px*wx-px*vx)/2.0_dp - & - tab_beta(i2,nb,nt) * (+ux*wx-px*wx-px*ux)/2.0_dp + & - tab_beta(i3,nb,nt) * (+ux*vx-px*vx-px*ux)/6.0_dp ) / dq + IF ( i3 <= nqx ) THEN + vq(ig,nb) = ( tab_beta(i0,nb,nt) * (-vx*wx-ux*wx-ux*vx)/6.0_dp + & + tab_beta(i1,nb,nt) * (+vx*wx-px*wx-px*vx)/2.0_dp - & + tab_beta(i2,nb,nt) * (+ux*wx-px*wx-px*ux)/2.0_dp + & + tab_beta(i3,nb,nt) * (+ux*vx-px*vx-px*ux)/6.0_dp )/dq + ELSE + vq(ig,nb) = 0.0_dp + END IF ENDDO END DO !$acc end data diff --git a/upflib/init_us_2_acc.f90 b/upflib/init_us_2_acc.f90 index 540d7efd5..3f5157041 100644 --- a/upflib/init_us_2_acc.f90 +++ b/upflib/init_us_2_acc.f90 @@ -176,7 +176,7 @@ SUBROUTINE interp_beta( nt, npw_, qg, vq ) ! USE upf_kinds, ONLY : dp USE uspp_param, ONLY : upf, nbetam - USE uspp_data, ONLY : dq, tab_beta + USE uspp_data, ONLY : nqx, dq, tab_beta ! implicit none integer, intent(in) :: nt, npw_ @@ -193,18 +193,24 @@ SUBROUTINE interp_beta( nt, npw_, qg, vq ) DO ig = 1, npw_ qgr = qg(ig) px = qgr / dq - DBLE(INT(qgr/dq)) - ux = 1.d0 - px - vx = 2.d0 - px - wx = 3.d0 - px + ux = 1.0_dp - px + vx = 2.0_dp - px + wx = 3.0_dp - px i0 = INT(qgr/dq) + 1 i1 = i0 + 1 i2 = i0 + 2 i3 = i0 + 3 - vq(ig,nb) = & - tab_beta(i0,nb,nt) * ux * vx * wx / 6.d0 + & - tab_beta(i1,nb,nt) * px * vx * wx / 2.d0 - & - tab_beta(i2,nb,nt) * px * ux * wx / 2.d0 + & - tab_beta(i3,nb,nt) * px * ux * vx / 6.d0 + if ( i3 <= nqx ) then + vq(ig,nb) = & + tab_beta(i0,nb,nt) * ux * vx * wx / 6.0_dp + & + tab_beta(i1,nb,nt) * px * vx * wx / 2.0_dp - & + tab_beta(i2,nb,nt) * px * ux * wx / 2.0_dp + & + tab_beta(i3,nb,nt) * px * ux * vx / 6.0_dp + else + !! This case should never happen if tab_beta is properly allocated + !! (setting q_max to be large enough) - for compatibility with GWW + vq(ig,nb) = 0.0_dp + end if END DO END DO !$acc end data