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Update alpha factory

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This commit is contained in:
Anthony Scemama 2018-10-12 11:55:04 +02:00
parent 09c0de9054
commit f08d29d1a9
1 changed files with 27 additions and 15 deletions
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42
plugins/dress_zmq/alpha_factory.irp.f
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@ -374,22 +374,20 @@ subroutine alpha_callback_mask(delta_ij_loc, i_gen, sp, mask, bannedOrb, banned,
logical, intent(in) :: bannedOrb(mo_tot_num,2), banned(mo_tot_num, mo_tot_num) logical, intent(in) :: bannedOrb(mo_tot_num,2), banned(mo_tot_num, mo_tot_num)
integer(bit_kind), intent(in) :: mask(N_int, 2) integer(bit_kind), intent(in) :: mask(N_int, 2)
integer(bit_kind) :: alpha(N_int, 2) integer(bit_kind) :: alpha(N_int, 2)
integer, allocatable :: labuf(:), abuf(:) integer, allocatable :: labuf(:), abuf(:), iorder(:)
logical :: ok logical :: ok
integer :: i,j,k,s,st1,st2,st3,st4 integer :: i,j,k,s,st1,st2,st3,st4,t2
integer :: lindex(mo_tot_num,2), lindex_end(mo_tot_num, 2) integer :: lindex(mo_tot_num,2), lindex_end(mo_tot_num, 2)
integer :: s1, s2, stamo integer :: s1, s2, stamo
logical,allocatable :: putten(:)
integer(bit_kind), allocatable :: det_minilist(:,:,:) integer(bit_kind), allocatable :: det_minilist(:,:,:)
allocate(abuf(siz), labuf(N_det), putten(N_det), det_minilist(N_int, 2, N_det)) allocate(abuf(siz), labuf(N_det), iorder(siz), det_minilist(N_int, 2, N_det))
do i=1,siz do i=1,siz
abuf(i) = psi_from_sorted_gen(rabuf(i)) abuf(i) = psi_from_sorted_gen(rabuf(i))
end do end do
putten = .false.
st1 = indexes_end(0,0)-1 !! st1 = indexes_end(0,0)-1 !!
if(st1 > 0) then if(st1 > 0) then
@ -419,13 +417,21 @@ subroutine alpha_callback_mask(delta_ij_loc, i_gen, sp, mask, bannedOrb, banned,
lindex_end(:,1) = indexes_end(1:, 0)-1 lindex_end(:,1) = indexes_end(1:, 0)-1
end if end if
do i=1,mo_tot_num
do j=1,2
if(lindex(i,j) > 0 .and. lindex_end(i,j) > lindex(i,j)) then
call isort(abuf(lindex(i,j)), iorder, lindex_end(i,j)-lindex(i,j)+1)
end if
end do
end do
do i=1,mo_tot_num do i=1,mo_tot_num
if(bannedOrb(i,s1)) cycle if(bannedOrb(i,s1)) cycle
if(lindex(i,s1) /= 0) then if(lindex(i,s1) /= 0) then
st2 = st1 + 1 + lindex_end(i,s1)-lindex(i,s1) st2 = st1 + 1 + lindex_end(i,s1)-lindex(i,s1)
labuf(st1:st2-1) = abuf(lindex(i,s1):lindex_end(i,s1)) labuf(st1:st2-1) = abuf(lindex(i,s1):lindex_end(i,s1))
do j=st1,st2-1 do j=st1,st2-1
putten(labuf(j)) = .true.
det_minilist(:,:,j) = psi_det(:,:,labuf(j)) det_minilist(:,:,j) = psi_det(:,:,labuf(j))
end do end do
else else
@ -441,12 +447,25 @@ subroutine alpha_callback_mask(delta_ij_loc, i_gen, sp, mask, bannedOrb, banned,
do j=stamo,mo_tot_num do j=stamo,mo_tot_num
if(bannedOrb(j,s2) .or. banned(i,j)) cycle if(bannedOrb(j,s2) .or. banned(i,j)) cycle
if(lindex(j,s2) /= 0) then if(lindex(j,s2) /= 0) then
k = lindex(j,s2)
st3 = st2 st3 = st2
do k=lindex(j,s2), lindex_end(j,s2) t2 = st1
if(.not. putten(abuf(k))) then do while(k <= lindex_end(j,s2))
if(t2 >= st2) then
labuf(st3) = abuf(k) labuf(st3) = abuf(k)
det_minilist(:,:,st3) = psi_det(:,:,abuf(k)) det_minilist(:,:,st3) = psi_det(:,:,abuf(k))
st3 += 1 st3 += 1
k += 1
else if(abuf(k) > labuf(t2)) then
t2 += 1
else if(abuf(k) < labuf(t2)) then
labuf(st3) = abuf(k)
det_minilist(:,:,st3) = psi_det(:,:,abuf(k))
st3 += 1
k += 1
else
k += 1
t2 += 1
end if end if
end do end do
else else
@ -468,13 +487,6 @@ subroutine alpha_callback_mask(delta_ij_loc, i_gen, sp, mask, bannedOrb, banned,
call dress_with_alpha_buffer(N_states, N_det, N_int, delta_ij_loc, i_gen, labuf, det_minilist, st4-1, alpha, iproc) call dress_with_alpha_buffer(N_states, N_det, N_int, delta_ij_loc, i_gen, labuf, det_minilist, st4-1, alpha, iproc)
end if end if
end do end do
if(lindex(i,s1) /= 0) then
do j=st1,st2-1
putten(labuf(j)) = .false.
end do
end if
end do end do
end subroutine end subroutine