mirror of https://gitlab.com/QEF/q-e.git
782 lines
24 KiB
Fortran
782 lines
24 KiB
Fortran
!
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! Copyright (C) 2002-2005 FPMD-CPV groups
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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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#include "f_defs.h"
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!
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!-----------------------------------------------------------------------
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subroutine nlsm1 ( n, nspmn, nspmx, eigr, c, becp )
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!-----------------------------------------------------------------------
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! computes: the array becp
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! becp(ia,n,iv,is)=
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! = sum_g [(-i)**l beta(g,iv,is) e^(-ig.r_ia)]^* c(g,n)
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! = delta_l0 beta(g=0,iv,is) c(g=0,n)
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! +sum_g> beta(g,iv,is) 2 re[(i)**l e^(ig.r_ia) c(g,n)]
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!
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! routine makes use of c*(g)=c(-g) (g> see routine ggen)
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! input : beta(ig,l,is), eigr, c
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! output: becp as parameter
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!
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USE kinds, ONLY : DP
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USE mp, ONLY : mp_sum
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USE mp_global, ONLY : nproc_image, intra_image_comm
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USE ions_base, only : na, nax, nat
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USE gvecw, only : ngw
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USE uspp, only : nkb, nhtol, beta
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USE cvan, only : ish
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USE uspp_param, only : nh
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!
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USE reciprocal_vectors, ONLY : gstart
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!
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implicit none
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integer, intent(in) :: n, nspmn, nspmx
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real(DP), intent(in) :: eigr( 2, ngw, nat ), c( 2, ngw, n )
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real(DP), intent(out) :: becp( nkb, n )
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!
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!
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integer :: isa, ig, is, iv, ia, l, ixr, ixi, inl, i, nhx
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real(DP) :: signre, signim, arg
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real(DP), allocatable :: becps( :, : )
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real(DP), allocatable :: wrk2( :, :, : )
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!
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call start_clock( 'nlsm1' )
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allocate( wrk2( 2, ngw, nax ) )
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isa = 0
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do is = 1, nspmn - 1
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isa = isa + na(is)
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end do
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do is = nspmn, nspmx
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!
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IF( nh( is ) < 1 ) THEN
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isa = isa + na(is)
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CYCLE
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END IF
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!
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IF( nproc_image > 1 ) THEN
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nhx = nh( is ) * na( is )
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IF( MOD( nhx, 2 ) /= 0 ) nhx = nhx + 1
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ALLOCATE( becps( nhx, n ) )
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becps = 0.0d0
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END IF
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!
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do iv = 1, nh( is )
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!
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l = nhtol( iv, is )
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!
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if (l == 0) then
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ixr = 1
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ixi = 2
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signre = 1.0d0
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signim = 1.0d0
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else if (l == 1) then
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ixr = 2
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ixi = 1
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signre = 1.0d0
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signim = -1.0d0
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else if (l == 2) then
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ixr = 1
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ixi = 2
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signre = -1.0d0
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signim = -1.0d0
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else if (l == 3) then
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ixr = 2
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ixi = 1
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signre = -1.0d0
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signim = 1.0d0
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endif
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!
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do ia=1,na(is)
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!
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! q = 0 component (with weight 1.0)
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!
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if (gstart == 2) then
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wrk2( 1, 1, ia ) = signre*beta(1,iv,is)*eigr(ixr,1,ia+isa)
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wrk2( 2, 1, ia ) = signim*beta(1,iv,is)*eigr(ixi,1,ia+isa)
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end if
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!
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! q > 0 components (with weight 2.0)
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!
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do ig = gstart, ngw
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arg = 2.0d0 * beta(ig,iv,is)
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wrk2( 1, ig, ia ) = signre*arg*eigr(ixr,ig,ia+isa)
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wrk2( 2, ig, ia ) = signim*arg*eigr(ixi,ig,ia+isa)
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end do
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!
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end do
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!
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IF( nproc_image > 1 ) THEN
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inl=(iv-1)*na(is)+1
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! CALL MXMA( wrk2, 2*ngw, 1, c, 1, 2*ngw, becps( inl, 1 ), 1, nhx, na(is), 2*ngw, n )
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CALL DGEMM( 'T', 'N', na(is), n, 2*ngw, 1.0d0, wrk2, 2*ngw, c, 2*ngw, 0.0d0, becps( inl, 1 ), nhx )
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! subroutine mxma (a,na,iad,b,nb,ibd,c,nc,icd,nar,nac,nbc)
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! call DGEMM(mode1,mode2,nar,nbc,nac,1.d0,a,lda,b,ldb,0.d0,c,icd)
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ELSE
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inl=ish(is)+(iv-1)*na(is)+1
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! call MXMA( wrk2, 2*ngw, 1, c, 1, 2*ngw, becp( inl, 1 ), 1, nkb, na(is), 2*ngw, n )
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CALL DGEMM( 'T', 'N', na(is), n, 2*ngw, 1.0d0, wrk2, 2*ngw, c, 2*ngw, 0.0d0, becp( inl, 1 ), nkb )
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END IF
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end do
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IF( nproc_image > 1 ) THEN
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!
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inl = ish(is) + 1
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!
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CALL mp_sum( becps, intra_image_comm )
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do i = 1, n
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do iv = inl , ( inl + na(is) * nh(is) - 1 )
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becp( iv, i ) = becps( iv - inl + 1, i )
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end do
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end do
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DEALLOCATE( becps )
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END IF
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isa = isa + na(is)
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end do
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deallocate( wrk2 )
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call stop_clock( 'nlsm1' )
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return
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end subroutine nlsm1
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!-----------------------------------------------------------------------
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!-------------------------------------------------------------------------
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subroutine nlsm2( ngw, nkb, n, eigr, c, becdr, tred )
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!-----------------------------------------------------------------------
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! computes: the array becdr
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! becdr(ia,n,iv,is,k)
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! =2.0 sum_g> g_k beta(g,iv,is) re[ (i)**(l+1) e^(ig.r_ia) c(g,n)]
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!
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! routine makes use of c*(g)=c(-g) (g> see routine ggen)
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! input : eigr, c
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! output: becdr
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!
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USE kinds, ONLY : DP
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use ions_base, only : nax, nsp, na, nat
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use uspp, only : nhtol, beta !, nkb
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use cvan, only : ish
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use uspp_param, only : nh
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use cell_base, only : tpiba
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use mp, only : mp_sum
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use mp_global, only : nproc_image, intra_image_comm
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use reciprocal_vectors, only: gx, gstart
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!
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implicit none
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integer, intent(in) :: ngw, nkb, n
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real(DP), intent(in) :: eigr(2,ngw,nat), c(2,ngw,n)
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real(DP), intent(out) :: becdr(nkb,n,3)
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logical, intent(in) :: tred
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!
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real(DP), allocatable :: gk(:)
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real(DP), allocatable :: wrk2(:,:,:)
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!
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integer :: ig, is, iv, ia, k, l, ixr, ixi, inl, isa, i
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real(DP) :: signre, signim, arg
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!
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call start_clock( 'nlsm2' )
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allocate( gk( ngw ) )
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allocate( wrk2( 2, ngw, nax ) )
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becdr = 0.d0
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!
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do k = 1, 3
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do ig=1,ngw
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gk(ig)=gx(k,ig)*tpiba
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end do
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!
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isa = 0
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do is=1,nsp
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do iv=1,nh(is)
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!
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! order of states: s_1 p_x1 p_z1 p_y1 s_2 p_x2 p_z2 p_y2
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!
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l=nhtol(iv,is)
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if (l.eq.0) then
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ixr = 2
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ixi = 1
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signre = 1.0d0
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signim = -1.0d0
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else if (l.eq.1) then
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ixr = 1
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ixi = 2
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signre = -1.0d0
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signim = -1.0d0
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else if (l.eq.2) then
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ixr = 2
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ixi = 1
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signre = -1.0d0
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signim = 1.0d0
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else if (l == 3) then
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ixr = 1
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ixi = 2
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signre = 1.0d0
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signim = 1.0d0
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endif
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!
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do ia=1,na(is)
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! q = 0 component (with weight 1.0)
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if (gstart == 2) then
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wrk2(1,1,ia) = signre*gk(1)*beta(1,iv,is)*eigr(ixr,1,ia+isa)
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wrk2(2,1,ia) = signim*gk(1)*beta(1,iv,is)*eigr(ixi,1,ia+isa)
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end if
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! q > 0 components (with weight 2.0)
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do ig=gstart,ngw
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arg = 2.0d0*gk(ig)*beta(ig,iv,is)
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wrk2(1,ig,ia) = signre*arg*eigr(ixr,ig,ia+isa)
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wrk2(2,ig,ia) = signim*arg*eigr(ixi,ig,ia+isa)
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end do
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end do
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inl=ish(is)+(iv-1)*na(is)+1
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! call MXMA(wrk2,2*ngw,1,c,1,2*ngw,becdr(inl,1,k),1, nkb,na(is),2*ngw,n)
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CALL DGEMM( 'T', 'N', na(is), n, 2*ngw, 1.0d0, wrk2, 2*ngw, c, 2*ngw, 0.0d0, becdr( inl, 1, k ), nkb )
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end do
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isa = isa + na(is)
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end do
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IF( tred .AND. ( nproc_image > 1 ) ) THEN
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CALL mp_sum( becdr(:,:,k), intra_image_comm )
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END IF
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end do
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deallocate( gk )
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deallocate( wrk2 )
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call stop_clock( 'nlsm2' )
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!
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return
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end subroutine nlsm2
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!-----------------------------------------------------------------------
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!-----------------------------------------------------------------------
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real(8) function ennl( rhovan, bec )
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!-----------------------------------------------------------------------
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!
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! calculation of nonlocal potential energy term
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!
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use kinds, only : DP
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use cvan, only : ish
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use uspp_param, only : nhm, nh
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use uspp, only : nkb, dvan
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use electrons_base, only : n => nbsp, nspin, ispin, f
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use ions_base, only : nsp, nat, na
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!
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implicit none
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!
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! input
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!
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real(DP) :: bec( nkb, n )
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real(DP) :: rhovan( nhm*(nhm+1)/2, nat, nspin )
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!
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! local
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!
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real(DP) :: sum, sums(2)
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integer :: is, iv, jv, ijv, inl, jnl, isa, ism, ia, iss, i
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!
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ennl = 0.d0
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!
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do is = 1, nsp
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do iv = 1, nh(is)
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do jv = iv, nh(is)
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ijv = (jv-1)*jv/2 + iv
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isa = 0
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do ism = 1, is - 1
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isa = isa + na(ism)
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end do
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do ia = 1, na(is)
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inl = ish(is)+(iv-1)*na(is)+ia
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jnl = ish(is)+(jv-1)*na(is)+ia
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isa = isa+1
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sums = 0.d0
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do i = 1, n
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iss = ispin(i)
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sums(iss) = sums(iss) + f(i) * bec(inl,i) * bec(jnl,i)
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end do
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sum = 0.d0
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do iss = 1, nspin
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rhovan( ijv, isa, iss ) = sums( iss )
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sum = sum + sums( iss )
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end do
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if( iv .ne. jv ) sum = 2.d0 * sum
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ennl = ennl + sum * dvan( jv, iv, is)
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end do
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end do
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end do
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end do
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!
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return
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end function ennl
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!-----------------------------------------------------------------------
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!-----------------------------------------------------------------------
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subroutine force_nl( fion, bec, becdr )
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!-----------------------------------------------------------------------
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!
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! contribution to fion due to nonlocal part
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!
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use kinds, only : DP
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use uspp, only : nkb, dvan, deeq
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use uspp_param, only : nhm, nh
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use cvan, only : ish, nvb
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use ions_base, only : nax, nat, nsp, na
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use electrons_base, only : n => nbsp, ispin, f
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use gvecw, only : ngw
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!
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implicit none
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real(DP), intent(in) :: bec( nkb, n ), becdr( nkb, n, 3 )
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real(DP), intent(out) :: fion( 3, nat )
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!
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integer :: k, is, ia, isa, iss, inl, iv, jv, i
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real(DP) :: temp
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real(DP) :: tmpbec(nhm,n), tmpdr(nhm,n) ! automatic arrays
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do k = 1, 3
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!
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isa=0
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!
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do is = 1, nsp
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!
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do ia = 1, na(is)
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!
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isa = isa + 1
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!
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tmpbec = 0.d0
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tmpdr = 0.d0
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!
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do iv=1,nh(is)
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do jv=1,nh(is)
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inl=ish(is)+(jv-1)*na(is)+ia
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do i=1,n
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iss=ispin(i)
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temp=dvan(iv,jv,is)+deeq(jv,iv,isa,iss)
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tmpbec(iv,i)=tmpbec(iv,i)+temp*bec(inl,i)
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end do
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end do
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end do
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!
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do iv=1,nh(is)
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inl=ish(is)+(iv-1)*na(is)+ia
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do i=1,n
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tmpdr(iv,i) = f(i) * becdr(inl,i,k)
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end do
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end do
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!
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do i=1,n
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do iv=1,nh(is)
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tmpdr(iv,i)=tmpdr(iv,i)*tmpbec(iv,i)
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end do
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end do
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!
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fion(k,isa) = fion(k,isa) - 2.0d0 * SUM( tmpdr )
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!
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end do
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end do
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end do
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!
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return
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!
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end subroutine force_nl
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!-----------------------------------------------------------------------
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!-----------------------------------------------------------------------
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subroutine calbec (nspmn,nspmx,eigr,c,bec)
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!-----------------------------------------------------------------------
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! this routine calculates array bec
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!
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! < psi_n | beta_i,i > = c_n(0) beta_i,i(0) +
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! 2 sum_g> re(c_n*(g) (-i)**l beta_i,i(g) e^-ig.r_i)
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!
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! routine makes use of c(-g)=c*(g) and beta(-g)=beta*(g)
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!
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USE kinds, ONLY : DP
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use ions_base, only : na, nat
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use io_global, only : stdout
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use cvan, only : ish
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use electrons_base, only : n => nbsp
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use gvecw, only : ngw
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use control_flags, only : iprint, iprsta
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use uspp_param, only : nh
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use uspp, only : nkb
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!
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implicit none
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!
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integer, intent(in) :: nspmn, nspmx
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real(DP), intent(out) :: bec( nkb, n )
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complex(DP), intent(in) :: c( ngw, n ), eigr( ngw,nat )
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! local variables
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integer :: is, ia, i , iv
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!
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!
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call start_clock( 'calbec' )
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call nlsm1( n, nspmn, nspmx, eigr, c, bec )
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!
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if ( iprsta > 2 ) then
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WRITE( stdout,*)
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do is=1,nspmx
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if(nspmx.gt.1) then
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WRITE( stdout,'(33x,a,i4)') ' calbec: bec (is)',is
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WRITE( stdout,'(8f9.4)') &
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& ((bec(ish(is)+(iv-1)*na(is)+1,i),iv=1,nh(is)),i=1,n)
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else
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do ia=1,na(is)
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WRITE( stdout,'(33x,a,i4)') ' calbec: bec (ia)',ia
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WRITE( stdout,'(8f9.4)') &
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& ((bec(ish(is)+(iv-1)*na(is)+ia,i),iv=1,nh(is)),i=1,n)
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end do
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end if
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end do
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endif
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call stop_clock( 'calbec' )
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!
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return
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end subroutine calbec
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!-----------------------------------------------------------------------
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!-----------------------------------------------------------------------
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SUBROUTINE caldbec( ngw, nkb, n, nspmn, nspmx, eigr, c, dbec, tred )
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!-----------------------------------------------------------------------
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!
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! this routine calculates array dbec, derivative of bec:
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!
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! < psi_n | beta_i,i > = c_n(0) beta_i,i(0) +
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! 2 sum_g> re(c_n*(g) (-i)**l beta_i,i(g) e^-ig.r_i)
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!
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! with respect to cell parameters h
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!
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! routine makes use of c(-g)=c*(g) and beta(-g)=beta*(g)
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!
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USE kinds, ONLY : DP
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use mp, only : mp_sum
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use mp_global, only : nproc_image, intra_image_comm
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use ions_base, only : na, nax, nat
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use cvan, only : ish
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use cdvan, only : dbeta
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use uspp, only : nhtol
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use uspp_param, only : nh, nhm
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use reciprocal_vectors, only : gstart
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|
!
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|
implicit none
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|
!
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|
integer, intent(in) :: ngw, nkb, n
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|
integer, intent(in) :: nspmn, nspmx
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|
complex(DP), intent(in) :: c(ngw,n)
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|
real(DP), intent(in) :: eigr(2,ngw,nat)
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|
real(DP), intent(out) :: dbec( nkb, n, 3, 3 )
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|
logical, intent(in) :: tred
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|
!
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|
real(DP), allocatable :: wrk2(:,:,:)
|
|
!
|
|
integer :: ig, is, iv, ia, l, ixr, ixi, inl, i, j, ii, isa
|
|
real(DP) :: signre, signim, arg
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|
!
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|
allocate( wrk2( 2, ngw, nax ) )
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|
!
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|
!
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|
do j=1,3
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|
do i=1,3
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|
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|
isa = 0
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|
do is = 1, nspmn - 1
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isa = isa + na(is)
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|
end do
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|
|
|
do is=nspmn,nspmx
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|
do iv=1,nh(is)
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|
l=nhtol(iv,is)
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|
if (l == 0) then
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|
ixr = 1
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|
ixi = 2
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|
signre = 1.0d0
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|
signim = 1.0d0
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|
else if (l == 1) then
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|
ixr = 2
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|
ixi = 1
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|
signre = 1.0d0
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signim = -1.0d0
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|
else if (l == 2) then
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|
ixr = 1
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ixi = 2
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|
signre = -1.0d0
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|
signim = -1.0d0
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|
else if (l == 3) then
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|
ixr = 2
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|
ixi = 1
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|
signre = -1.0d0
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signim = 1.0d0
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else
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CALL errore(' caldbec ', ' l not implemented ', ABS( l ) )
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|
endif
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|
!
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|
do ia=1,na(is)
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|
if (gstart == 2) then
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|
! q = 0 component (with weight 1.0)
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|
wrk2(1,1,ia)= signre*dbeta(1,iv,is,i,j)*eigr(ixr,1,ia+isa)
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|
wrk2(2,1,ia)= signim*dbeta(1,iv,is,i,j)*eigr(ixi,1,ia+isa)
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|
end if
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|
! q > 0 components (with weight 2.0)
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|
do ig = gstart, ngw
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|
arg = 2.0d0*dbeta(ig,iv,is,i,j)
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|
wrk2(1,ig,ia) = signre*arg*eigr(ixr,ig,ia+isa)
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|
wrk2(2,ig,ia) = signim*arg*eigr(ixi,ig,ia+isa)
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|
end do
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|
end do
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|
inl=ish(is)+(iv-1)*na(is)+1
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|
! call MXMA(wrk2,2*ngw,1,c,1,2*ngw,dbec(inl,1,i,j),1,nkb,na(is),2*ngw,n)
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CALL DGEMM( 'T', 'N', na(is), n, 2*ngw, 1.0d0, wrk2, 2*ngw, c, 2*ngw, 0.0d0, dbec( inl, 1, i, j ), nkb )
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|
end do
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|
if( ( nproc_image > 1 ) .AND. tred ) then
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|
inl=ish(is)+1
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|
do ii=1,n
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|
call mp_sum( dbec( inl : (inl + na(is)*nh(is) - 1), ii,i,j), intra_image_comm )
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|
end do
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|
end if
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|
isa = isa + na(is)
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|
end do
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|
end do
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|
end do
|
|
|
|
deallocate( wrk2 )
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|
!
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|
return
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end subroutine caldbec
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!-----------------------------------------------------------------------
|
|
|
|
!-----------------------------------------------------------------------
|
|
subroutine dennl( bec, denl )
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|
!-----------------------------------------------------------------------
|
|
!
|
|
! compute the contribution of the non local part of the
|
|
! pseudopotentials to the derivative of E with respect to h
|
|
!
|
|
USE kinds, ONLY : DP
|
|
use cvan, only : ish
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|
use uspp_param, only : nh
|
|
use uspp, only : nkb, dvan, deeq
|
|
use cdvan, ONLY : drhovan, dbec
|
|
use ions_base, only : nsp, na
|
|
use cell_base, only : h
|
|
use io_global, only : stdout
|
|
!
|
|
use electrons_base, only : n => nbsp, ispin, f, nspin
|
|
use reciprocal_vectors, only : gstart
|
|
|
|
implicit none
|
|
|
|
real(DP), intent(in) :: bec( nkb, n )
|
|
real(DP), intent(out) :: denl( 3, 3 )
|
|
|
|
real(DP) :: dsum(3,3),dsums(2,3,3), detmp(3,3)
|
|
integer :: is, iv, jv, ijv, inl, jnl, isa, ism, ia, iss, i,j,k
|
|
!
|
|
denl=0.d0
|
|
do is=1,nsp
|
|
do iv=1,nh(is)
|
|
do jv=iv,nh(is)
|
|
ijv = (jv-1)*jv/2 + iv
|
|
isa=0
|
|
do ism=1,is-1
|
|
isa=isa+na(ism)
|
|
end do
|
|
do ia=1,na(is)
|
|
inl=ish(is)+(iv-1)*na(is)+ia
|
|
jnl=ish(is)+(jv-1)*na(is)+ia
|
|
isa=isa+1
|
|
dsums=0.d0
|
|
do i=1,n
|
|
iss=ispin(i)
|
|
do k=1,3
|
|
do j=1,3
|
|
dsums(iss,k,j)=dsums(iss,k,j)+f(i)* &
|
|
& (dbec(inl,i,k,j)*bec(jnl,i) &
|
|
& + bec(inl,i)*dbec(jnl,i,k,j))
|
|
enddo
|
|
enddo
|
|
end do
|
|
!
|
|
do iss=1,nspin
|
|
dsum=0.d0
|
|
do k=1,3
|
|
do j=1,3
|
|
drhovan(ijv,isa,iss,j,k)=dsums(iss,j,k)
|
|
dsum(j,k)=dsum(j,k)+dsums(iss,j,k)
|
|
enddo
|
|
enddo
|
|
if(iv.ne.jv) dsum=2.d0*dsum
|
|
denl = denl + dsum * dvan(jv,iv,is)
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
! WRITE(6,*) 'DEBUG enl (CP) = '
|
|
! detmp = denl
|
|
! detmp = MATMUL( detmp(:,:), TRANSPOSE( h ) )
|
|
! WRITE( stdout,5555) ((detmp(i,j),j=1,3),i=1,3)
|
|
5555 format(1x,f12.5,1x,f12.5,1x,f12.5/ &
|
|
& 1x,f12.5,1x,f12.5,1x,f12.5/ &
|
|
& 1x,f12.5,1x,f12.5,1x,f12.5//)
|
|
|
|
!
|
|
return
|
|
end subroutine dennl
|
|
!-----------------------------------------------------------------------
|
|
|
|
|
|
|
|
!-----------------------------------------------------------------------
|
|
subroutine nlfq( c, eigr, bec, becdr, fion )
|
|
!-----------------------------------------------------------------------
|
|
!
|
|
! contribution to fion due to nonlocal part
|
|
!
|
|
USE kinds, ONLY : DP
|
|
use uspp, only : nkb, dvan, deeq
|
|
use uspp_param, only : nhm, nh
|
|
use cvan, only : ish, nvb
|
|
use ions_base, only : nax, nat, nsp, na
|
|
use electrons_base, only : n => nbsp, ispin, f, nspin, iupdwn, nupdwn
|
|
use gvecw, only : ngw
|
|
use constants, only : pi, fpi
|
|
use mp_global, only : me_image, intra_image_comm, nproc_image
|
|
use mp, only : mp_sum
|
|
USE cp_main_variables, ONLY: nlax, descla, la_proc
|
|
USE descriptors, ONLY: nlar_ , nlac_ , ilar_ , ilac_ , lambda_node_ , &
|
|
la_myr_ , la_myc_
|
|
!
|
|
implicit none
|
|
!
|
|
real(DP), intent(in) :: bec( nkb, n ), c( 2, ngw, n )
|
|
real(DP), intent(out) :: becdr( nkb, n, 3 )
|
|
complex(DP), intent(in) :: eigr( ngw, nat )
|
|
real(DP), intent(out) :: fion( 3, nat )
|
|
!
|
|
integer :: k, is, ia, isa, iss, inl, iv, jv, i, ir, nr, nss, istart, ioff
|
|
real(DP) :: temp
|
|
!
|
|
real(DP), allocatable :: tmpbec(:,:), tmpdr(:,:)
|
|
real(DP), allocatable :: fion_loc(:,:)
|
|
!
|
|
call start_clock( 'nlfq' )
|
|
!
|
|
!
|
|
! nlsm2 fills becdr
|
|
!
|
|
call nlsm2( ngw, nkb, n, eigr, c, becdr, .true. )
|
|
!
|
|
allocate ( fion_loc( 3, nat ) )
|
|
!
|
|
fion_loc = 0.0d0
|
|
|
|
allocate ( tmpbec( nhm, nlax ), tmpdr( nhm, nlax ) )
|
|
!
|
|
DO k=1,3
|
|
|
|
isa=0
|
|
DO is=1,nsp
|
|
DO ia=1,na(is)
|
|
|
|
isa=isa+1
|
|
|
|
DO iss = 1, nspin
|
|
|
|
nss = nupdwn( iss )
|
|
istart = iupdwn( iss )
|
|
|
|
IF( la_proc .AND. &
|
|
( descla( la_myr_ , iss ) == descla( la_myc_ , iss ) ) ) THEN
|
|
|
|
! only processors on the diagonal of the square proc grid enter here.
|
|
! This is to distribute the load among different multi-core nodes,
|
|
! and maximize the memory bandwith per core.
|
|
|
|
tmpbec = 0.d0
|
|
tmpdr = 0.d0
|
|
|
|
ir = descla( ilar_ , iss )
|
|
nr = descla( nlar_ , iss )
|
|
|
|
ioff = istart-1+ir-1
|
|
|
|
do iv=1,nh(is)
|
|
do jv=1,nh(is)
|
|
inl=ish(is)+(jv-1)*na(is)+ia
|
|
temp=dvan(iv,jv,is)+deeq(jv,iv,isa,iss)
|
|
do i=1,nr
|
|
tmpbec(iv,i)=tmpbec(iv,i)+temp*bec(inl,i+ioff)
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
do iv=1,nh(is)
|
|
inl=ish(is)+(iv-1)*na(is)+ia
|
|
do i=1,nr
|
|
tmpdr(iv,i)=f(i+ioff)*becdr(inl,i+ioff,k)
|
|
end do
|
|
end do
|
|
|
|
do i=1,nr
|
|
do iv=1,nh(is)
|
|
tmpdr(iv,i)=tmpdr(iv,i)*tmpbec(iv,i)
|
|
end do
|
|
end do
|
|
|
|
fion_loc(k,isa) = fion_loc(k,isa)-2.d0*SUM(tmpdr)
|
|
|
|
END IF
|
|
END DO
|
|
END DO
|
|
END DO
|
|
END DO
|
|
!
|
|
CALL mp_sum( fion_loc, intra_image_comm )
|
|
!
|
|
fion = fion + fion_loc
|
|
!
|
|
! end of x/y/z loop
|
|
!
|
|
deallocate ( fion_loc )
|
|
!
|
|
deallocate ( tmpbec, tmpdr )
|
|
|
|
call stop_clock( 'nlfq' )
|
|
!
|
|
return
|
|
end subroutine nlfq
|
|
|