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optimized minilist order

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This commit is contained in:
Yann Garniron 2015-11-05 15:05:19 +01:00
parent 238a5d6dd6
commit a6163512e1
1 changed files with 31 additions and 12 deletions
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39
plugins/MRCC_Utils/mrcc_dress.irp.f
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@ -91,16 +91,19 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n
integer :: iint, ipos
integer :: i_state, k_sd, l_sd, i_I, i_alpha
integer(bit_kind),allocatable :: miniList(:,:,:)
integer(bit_kind),allocatable :: miniList(:,:,:), supalist(:,:,:)
integer(bit_kind),intent(in) :: key_mask(Nint, 2)
integer,allocatable :: idx_miniList(:)
integer :: N_miniList, ni
integer :: N_miniList, N_supalist, ni, leng
allocate(miniList(Nint, 2, max(N_det_generators, N_det_non_ref)), idx_miniList(max(N_det_generators, N_det_non_ref)))
leng = max(N_det_generators, N_det_non_ref)
allocate(miniList(Nint, 2, leng), idx_miniList(leng), supalist(Nint,2,leng))
l = 0
N_miniList = 0
N_supalist = 0
do ni = 1,Nint
l += popcnt(key_mask(ni,1)) + popcnt(key_mask(ni,2))
end do
@ -109,24 +112,38 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n
N_miniList = i_generator-1
miniList(:,:,:N_miniList) = psi_det_generators(:,:,:N_minilist)
else
N_miniList = 0
do i=i_generator-1,1,-1
k = l
do ni=1,nint
k -= popcnt(iand(key_mask(ni,1), psi_det_generators(ni,1,i))) + popcnt(iand(key_mask(ni,2), psi_det_generators(ni,2,i)))
end do
if(k == 0) then
deallocate(miniList, idx_miniList)
return
end if
if(k <= 2) then
! if(k == 0) then
! deallocate(miniList, supalist, idx_miniList)
! return
! else if(k <= 2) then
! N_minilist += 1
! miniList(:,:,N_minilist) = psi_det_generators(:,:,i)
! end if
!
if(k == 2) then
N_supalist += 1
supalist(:,:,N_supalist) = psi_det_generators(:,:,i)
else if(k == 1) then
N_minilist += 1
miniList(:,:,N_minilist) = psi_det_generators(:,:,i)
else if(k == 0) then
deallocate(miniList, supalist, idx_miniList)
return
end if
end do
end if
if(N_supalist > 0) then
miniList(:,:,N_minilist+1:N_minilist+N_supalist) = supalist(:,:,:N_supalist)
N_minilist = N_minilist + N_supalist
end if
call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
@ -290,6 +307,8 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq
N_tq = 0
i_loop : do i=1,N_selected
do j=1,N_miniList
nt = 0