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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:
Paolo Giannozzi 2024-01-02 17:37:01 +01:00
parent 4460aa8b22
commit e9c66da611
6 changed files with 34 additions and 215 deletions
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1
GWW/simple/Makefile
View File

@ -18,7 +18,6 @@ SIMPLEOBJS = \
epe.o \
gk_sort_limit.o \
khamiltonian.o \
init_us_2_max.o \
commutator.o

58
GWW/simple/commutator.f90
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@ -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 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
q (ig) = SQRT (q(ig)) * tpiba
enddo
do nt = 1, ntyp
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)

150
GWW/simple/init_us_2_max.f90
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@ -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

2
GWW/simple/khamiltonian.f90
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@ -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
!

4
upflib/gen_us_dj.f90
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@ -233,10 +233,14 @@ SUBROUTINE interp_dbeta( nt, npw, qg, vq )
i1 = i0 + 1
i2 = i0 + 2
i3 = i0 + 3
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

22
upflib/init_us_2_acc.f90
View File

@ -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
if ( i3 <= nqx ) then
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
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