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faster create_microlist_double

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This commit is contained in:
Yann Garniron 2016-07-19 15:17:44 +02:00
parent bf1248eb86
commit 7ff61ed5aa
1 changed files with 31 additions and 35 deletions
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66
plugins/Full_CI_ZMQ/selection.irp.f
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@ -816,13 +816,13 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl
integer, intent(out) :: N_tmicrolist(0:mo_tot_num*2), ptr_tmicrolist(0:mo_tot_num*2+1), idx_tmicrolist(N_minilist*4) integer, intent(out) :: N_tmicrolist(0:mo_tot_num*2), ptr_tmicrolist(0:mo_tot_num*2+1), idx_tmicrolist(N_minilist*4)
integer(bit_kind), intent(out) :: tmicrolist(Nint,2,N_minilist*4) integer(bit_kind), intent(out) :: tmicrolist(Nint,2,N_minilist*4)
integer :: i,j,k,s,nt,n_element(2) integer :: i,j,k,s,nt,n_element(2,N_minilist), idx(0:N_minilist)
integer :: list(Nint*bit_kind_size,2), cur_microlist(0:mo_tot_num*2+1), cur_tmicrolist(0:mo_tot_num*2+1) integer :: list(4,2,N_minilist), cur_microlist(0:mo_tot_num*2+1), cur_tmicrolist(0:mo_tot_num*2+1)
integer(bit_kind) :: key_mask_neg(Nint,2), mobileMask(Nint,2) integer(bit_kind) :: key_mask_neg(Nint,2), mobileMask(Nint,2)
integer :: mo_tot_num_2 integer :: mo_tot_num_2
mo_tot_num_2 = mo_tot_num+mo_tot_num mo_tot_num_2 = mo_tot_num+mo_tot_num
idx(0) = 0
do i=1,Nint do i=1,Nint
key_mask_neg(i,1) = not(key_mask(i,1)) key_mask_neg(i,1) = not(key_mask(i,1))
key_mask_neg(i,2) = not(key_mask(i,2)) key_mask_neg(i,2) = not(key_mask(i,2))
@ -841,9 +841,12 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl
nt += popcnt(mobileMask(j, 1)) + popcnt(mobileMask(j, 2)) nt += popcnt(mobileMask(j, 1)) + popcnt(mobileMask(j, 2))
end do end do
if(nt > 4) then !! TOO MANY DIFFERENCES if(nt > 4) cycle !! TOO MANY DIFFERENCES
cycle
else if(nt < 3) then idx(0) += 1
idx(idx(0)) = i
if(nt < 3) then
if(i < i_cur) then if(i < i_cur) then
N_microlist = 0 !!!! PAST LINKED TO EVERYBODY! N_microlist = 0 !!!! PAST LINKED TO EVERYBODY!
ptr_microlist = 1 ptr_microlist = 1
@ -851,15 +854,16 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl
ptr_tmicrolist = 1 ptr_tmicrolist = 1
return return
else else
n_element(:, idx(0)) = (/2, 0/)
N_microlist(0) = N_microlist(0) + 1 N_microlist(0) = N_microlist(0) + 1
endif endif
else else
call bitstring_to_list(mobileMask(1,1), list(1,1), n_element(1), Nint) call bitstring_to_list(mobileMask(1,1), list(1,1,idx(0)), n_element(1, idx(0)), Nint)
call bitstring_to_list(mobileMask(1,2), list(1,2), n_element(2), Nint) call bitstring_to_list(mobileMask(1,2), list(1,2,idx(0)), n_element(2, idx(0)), Nint)
do s=1,2 do s=1,2
do j=1,n_element(s) do j=1,n_element(s,idx(0))
k = list(j,s) + mo_tot_num * (s-1) k = list(j,s,idx(0)) + mo_tot_num * (s-1)
if(nt == 4) N_microlist(k) = N_microlist(k) + 1 if(nt == 4) N_microlist(k) = N_microlist(k) + 1
if(nt == 3) N_tmicrolist(k) = N_tmicrolist(k) + 1 if(nt == 3) N_tmicrolist(k) = N_tmicrolist(k) + 1
end do end do
@ -880,41 +884,32 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl
end do end do
do i=1, N_minilist do i=1, idx(0)
do j=1,Nint if(n_element(1, i) + n_element(2, i) > 4) stop "wired"
mobileMask(j,1) = iand(key_mask_neg(j,1), minilist(j,1,i)) if(n_element(1, i) + n_element(2, i) < 3) then
mobileMask(j,2) = iand(key_mask_neg(j,2), minilist(j,2,i)) idx_microlist(cur_microlist(0)) = idx(i)
end do
call bitstring_to_list(mobileMask(1,1), list(1,1), n_element(1), Nint)
call bitstring_to_list(mobileMask(1,2), list(1,2), n_element(2), Nint)
if(n_element(1) + n_element(2) > 4) then
cycle
else if(n_element(1) + n_element(2) < 3) then
idx_microlist(cur_microlist(0)) = i
do k=1,Nint do k=1,Nint
microlist(k,1,cur_microlist(0)) = minilist(k,1,i) microlist(k,1,cur_microlist(0)) = minilist(k,1,idx(i))
microlist(k,2,cur_microlist(0)) = minilist(k,2,i) microlist(k,2,cur_microlist(0)) = minilist(k,2,idx(i))
enddo enddo
cur_microlist(0) = cur_microlist(0) + 1 cur_microlist(0) = cur_microlist(0) + 1
else ! if(n_element(1) + n_element(2) == 4) then else
do s = 1, 2 do s = 1, 2
do j=1,n_element(s) do j=1,n_element(s,i)
nt = list(j,s) + mo_tot_num * (s-1) nt = list(j,s,i) + mo_tot_num * (s-1)
if(n_element(1) + n_element(2) == 4) then if(n_element(1,i) + n_element(2,i) == 4) then
idx_microlist(cur_microlist(nt)) = i idx_microlist(cur_microlist(nt)) = idx(i)
do k=1,Nint do k=1,Nint
microlist(k,1,cur_microlist(nt)) = minilist(k,1,i) microlist(k,1,cur_microlist(nt)) = minilist(k,1,idx(i))
microlist(k,2,cur_microlist(nt)) = minilist(k,2,i) microlist(k,2,cur_microlist(nt)) = minilist(k,2,idx(i))
enddo enddo
cur_microlist(nt) = cur_microlist(nt) + 1 cur_microlist(nt) = cur_microlist(nt) + 1
else else
idx_tmicrolist(cur_tmicrolist(nt)) = i idx_tmicrolist(cur_tmicrolist(nt)) = idx(i)
do k=1,Nint do k=1,Nint
tmicrolist(k,1,cur_tmicrolist(nt)) = minilist(k,1,i) tmicrolist(k,1,cur_tmicrolist(nt)) = minilist(k,1,idx(i))
tmicrolist(k,2,cur_tmicrolist(nt)) = minilist(k,2,i) tmicrolist(k,2,cur_tmicrolist(nt)) = minilist(k,2,idx(i))
enddo enddo
cur_tmicrolist(nt) = cur_tmicrolist(nt) + 1 cur_tmicrolist(nt) = cur_tmicrolist(nt) + 1
endif endif
@ -948,6 +943,7 @@ subroutine check_past(det, list, idx, N, cur, ok, Nint)
end do end do
end subroutine end subroutine
subroutine check_past_s(det, list, N, ok, Nint) subroutine check_past_s(det, list, N, ok, Nint)
implicit none implicit none
use bitmasks use bitmasks