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https://github.com/LCPQ/quantum_package
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det_minilist
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@ -387,12 +387,19 @@ subroutine alpha_callback_mask(delta_ij_loc, sp, mask, bannedOrb, banned, indexe
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integer :: lindex(mo_tot_num,2), lindex_end(mo_tot_num, 2)
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integer :: s1, s2, stamo
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logical,allocatable :: putten(:)
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integer(bit_kind), allocatable :: det_minilist(:,:,:)
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allocate(labuf(N_det), putten(N_det))
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allocate(labuf(N_det), putten(N_det), det_minilist(N_int, 2, N_det))
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putten = .false.
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st1 = indexes_end(0,0)-1 !!
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if(st1 > 0) labuf(:st1) = abuf(:st1)
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if(st1 > 0) then
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labuf(:st1) = abuf(:st1)
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do i=1,st1
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det_minilist(:,:,i) = psi_det_sorted(:,:,labuf(i))
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end do
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end if
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st1 += 1
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if(sp == 3) then
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@ -421,6 +428,7 @@ subroutine alpha_callback_mask(delta_ij_loc, sp, mask, bannedOrb, banned, indexe
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labuf(st1:st2-1) = abuf(lindex(i,s1):lindex_end(i,s1))
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do j=st1,st2-1
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putten(labuf(j)) = .true.
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det_minilist(:,:,j) = psi_det_sorted(:,:,labuf(j))
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end do
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else
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st2 = st1
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@ -439,11 +447,10 @@ subroutine alpha_callback_mask(delta_ij_loc, sp, mask, bannedOrb, banned, indexe
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do k=lindex(j,s2), lindex_end(j,s2)
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if(.not. putten(abuf(k))) then
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labuf(st3) = abuf(k)
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det_minilist(:,:,st3) = psi_det_sorted(:,:,abuf(k))
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st3 += 1
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end if
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end do
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!st3 = st2 + 1 + lindex_end(j,s2)-lindex(j,s2)
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!labuf(st2:st3-1) = abuf(lindex(j,s2):lindex_end(j,s2))
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else
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st3 = st2
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end if
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@ -451,6 +458,9 @@ subroutine alpha_callback_mask(delta_ij_loc, sp, mask, bannedOrb, banned, indexe
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if(indexes(i,j) /= 0) then
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st4 = st3 + 1 + indexes_end(i,j)-indexes(i,j) -1!!
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labuf(st3:st4-1) = abuf(indexes(i,j):indexes_end(i,j)-1) !!
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do k=st3, st4-1
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det_minilist(:,:,k) = psi_det_sorted(:,:,labuf(k))
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end do
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else
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st4 = st3
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end if
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@ -459,7 +469,7 @@ subroutine alpha_callback_mask(delta_ij_loc, sp, mask, bannedOrb, banned, indexe
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call apply_particles(mask, s1, i, s2, j, alpha, ok, N_int)
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!if(.not. ok) stop "non existing alpha......"
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!print *, "willcall", st4-1, size(labuf)
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call dress_with_alpha_buffer(delta_ij_loc, labuf, st4-1, alpha, iproc)
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call dress_with_alpha_buffer(delta_ij_loc, labuf, det_minilist, st4-1, alpha, iproc)
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!call dress_with_alpha_buffer(delta_ij_loc, abuf, siz, alpha, 1)
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end if
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end do
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@ -526,17 +536,17 @@ subroutine count_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, countedGlob,
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negMask(i,2) = not(mask(i,2))
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end do
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do i=1, N_sel ! interesting(0)
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!i = interesting(ii)
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if (interesting(i) < 0) then
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stop 'prefetch interesting(i)'
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endif
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do i=1, N_sel
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!if (interesting(i) < 0) then
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! stop 'prefetch interesting(i)'
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!endif
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mobMask(1,1) = iand(negMask(1,1), det(1,1,i))
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mobMask(1,2) = iand(negMask(1,2), det(1,2,i))
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if(interesting(i) < i_gen) cycle
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nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
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if(nt > 4) cycle
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do j=2,N_int
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@ -643,14 +653,14 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, indexes, ab
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do i=1, N_sel ! interesting(0)
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!i = interesting(ii)
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if (interesting(i) < 0) then
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stop 'prefetch interesting(i)'
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endif
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if(interesting(i) < i_gen) cycle
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!if (interesting(i) < 0) then
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! stop 'prefetch interesting(i)'
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!endif
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mobMask(1,1) = iand(negMask(1,1), det(1,1,i))
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mobMask(1,2) = iand(negMask(1,2), det(1,2,i))
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if(interesting(i) < i_gen) cycle
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nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
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if(nt > 4) cycle
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@ -34,7 +34,9 @@ END_PROVIDER
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END_DOC
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END_PROVIDER
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subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, alpha, iproc)
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subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, det_minilist, n_minilist, alpha, iproc)
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use bitmasks
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implicit none
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BEGIN_DOC
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@ -44,7 +46,7 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, alpha, ip
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!n_minilist : size of minilist
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!alpha : alpha determinant
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END_DOC
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integer(bit_kind), intent(in) :: alpha(N_int,2)
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integer(bit_kind), intent(in) :: alpha(N_int,2), det_minilist(N_int, 2, n_minilist)
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integer,intent(in) :: minilist(n_minilist), n_minilist, iproc
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double precision, intent(inout) :: delta_ij_loc(N_states,N_det,2)
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@ -63,11 +65,9 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, alpha, ip
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logical :: ok, ok2
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integer :: old_ninc
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double precision :: shdress
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PROVIDE mo_class
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if(n_minilist == 1) return
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do i=1,n_minilist
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