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Commented out sqrt(N) algorithm

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Anthony Scemama 2017-05-11 17:28:27 +02:00
parent 7801c57de9
commit bdd1985ded
1 changed files with 52 additions and 51 deletions
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103
plugins/Full_CI_ZMQ/selection.irp.f
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@ -322,55 +322,55 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
integer :: l_a, nmax
integer, allocatable :: indices(:), exc_degree(:), iorder(:)
allocate (indices(N_det), &
exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
k=1
do i=1,N_det_alpha_unique
call get_excitation_degree_spin(psi_det_alpha_unique(1,i), &
psi_det_generators(1,1,i_generator), exc_degree(i), N_int)
enddo
do j=1,N_det_beta_unique
call get_excitation_degree_spin(psi_det_beta_unique(1,j), &
psi_det_generators(1,2,i_generator), nt, N_int)
if (nt > 2) cycle
do l_a=psi_bilinear_matrix_columns_loc(j), psi_bilinear_matrix_columns_loc(j+1)-1
i = psi_bilinear_matrix_rows(l_a)
if (nt + exc_degree(i) <= 4) then
indices(k) = psi_det_sorted_order(psi_bilinear_matrix_order(l_a))
k=k+1
endif
enddo
enddo
do i=1,N_det_beta_unique
call get_excitation_degree_spin(psi_det_beta_unique(1,i), &
psi_det_generators(1,2,i_generator), exc_degree(i), N_int)
enddo
do j=1,N_det_alpha_unique
call get_excitation_degree_spin(psi_det_alpha_unique(1,j), &
psi_det_generators(1,1,i_generator), nt, N_int)
if (nt > 1) cycle
do l_a=psi_bilinear_matrix_transp_rows_loc(j), psi_bilinear_matrix_transp_rows_loc(j+1)-1
i = psi_bilinear_matrix_transp_columns(l_a)
if (exc_degree(i) < 3) cycle
if (nt + exc_degree(i) <= 4) then
indices(k) = psi_det_sorted_order( &
psi_bilinear_matrix_order( &
psi_bilinear_matrix_transp_order(l_a)))
k=k+1
endif
enddo
enddo
nmax=k-1
allocate(iorder(nmax))
do i=1,nmax
iorder(i) = i
enddo
call isort(indices,iorder,nmax)
! integer :: l_a, nmax
! integer, allocatable :: indices(:), exc_degree(:), iorder(:)
! allocate (indices(N_det), &
! exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
! k=1
! do i=1,N_det_alpha_unique
! call get_excitation_degree_spin(psi_det_alpha_unique(1,i), &
! psi_det_generators(1,1,i_generator), exc_degree(i), N_int)
! enddo
!
! do j=1,N_det_beta_unique
! call get_excitation_degree_spin(psi_det_beta_unique(1,j), &
! psi_det_generators(1,2,i_generator), nt, N_int)
! if (nt > 2) cycle
! do l_a=psi_bilinear_matrix_columns_loc(j), psi_bilinear_matrix_columns_loc(j+1)-1
! i = psi_bilinear_matrix_rows(l_a)
! if (nt + exc_degree(i) <= 4) then
! indices(k) = psi_det_sorted_order(psi_bilinear_matrix_order(l_a))
! k=k+1
! endif
! enddo
! enddo
!
! do i=1,N_det_beta_unique
! call get_excitation_degree_spin(psi_det_beta_unique(1,i), &
! psi_det_generators(1,2,i_generator), exc_degree(i), N_int)
! enddo
!
! do j=1,N_det_alpha_unique
! call get_excitation_degree_spin(psi_det_alpha_unique(1,j), &
! psi_det_generators(1,1,i_generator), nt, N_int)
! if (nt > 1) cycle
! do l_a=psi_bilinear_matrix_transp_rows_loc(j), psi_bilinear_matrix_transp_rows_loc(j+1)-1
! i = psi_bilinear_matrix_transp_columns(l_a)
! if (exc_degree(i) < 3) cycle
! if (nt + exc_degree(i) <= 4) then
! indices(k) = psi_det_sorted_order( &
! psi_bilinear_matrix_order( &
! psi_bilinear_matrix_transp_order(l_a)))
! k=k+1
! endif
! enddo
! enddo
! nmax=k-1
! allocate(iorder(nmax))
! do i=1,nmax
! iorder(i) = i
! enddo
! call isort(indices,iorder,nmax)
preinteresting(0) = 0
@ -381,8 +381,9 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
negMask(i,2) = not(psi_det_generators(i,2,i_generator))
end do
do k=1,nmax
i = indices(k)
! do k=1,nmax
! i = indices(k)
do i=1,N_det
mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i))
mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,i))
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))