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https://github.com/LCPQ/quantum_package
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Corrected bug for large PT2
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@ -20,14 +20,18 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
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integer, external :: connected_to_ref
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integer, external :: connected_to_ref
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logical, external :: is_in_wavefunction
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logical, external :: is_in_wavefunction
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integer(bit_kind) :: minilist(Nint,2,N_det_selectors)
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integer(bit_kind), allocatable :: minilist(:,:,:)
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integer :: idx_minilist(N_det_selectors), N_minilist
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integer, allocatable :: idx_minilist(:)
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integer :: N_minilist
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integer(bit_kind) :: minilist_gen(Nint,2,N_det_generators)
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integer(bit_kind), allocatable :: minilist_gen(:,:,:)
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integer :: N_minilist_gen
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integer :: N_minilist_gen
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logical :: fullMatch
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logical :: fullMatch
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logical, external :: is_connected_to
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logical, external :: is_connected_to
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allocate( minilist(Nint,2,N_det_selectors), &
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minilist_gen(Nint,2,N_det_generators), &
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idx_minilist(N_det_selectors) )
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ASSERT (Nint > 0)
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ASSERT (Nint > 0)
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@ -40,6 +44,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
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call create_minilist_find_previous(key_mask, psi_det_generators, miniList_gen, i_generator-1, N_minilist_gen, fullMatch, Nint)
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call create_minilist_find_previous(key_mask, psi_det_generators, miniList_gen, i_generator-1, N_minilist_gen, fullMatch, Nint)
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if(fullMatch) then
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if(fullMatch) then
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deallocate( minilist, minilist_gen, idx_minilist )
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return
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return
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end if
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end if
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@ -66,6 +71,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
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enddo
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enddo
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enddo
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enddo
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deallocate( minilist, minilist_gen, idx_minilist )
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end
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end
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@ -89,14 +95,18 @@ subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_
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integer, external :: connected_to_ref_by_mono
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integer, external :: connected_to_ref_by_mono
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logical, external :: is_in_wavefunction
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logical, external :: is_in_wavefunction
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integer(bit_kind) :: minilist(Nint,2,N_det_selectors)
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integer(bit_kind), allocatable :: minilist(:,:,:)
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integer :: idx_minilist(N_det_selectors), N_minilist
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integer, allocatable :: idx_minilist(:)
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integer :: N_minilist
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integer(bit_kind) :: minilist_gen(Nint,2,N_det_generators)
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integer(bit_kind), allocatable :: minilist_gen(:,:,:)
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integer :: N_minilist_gen
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integer :: N_minilist_gen
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logical :: fullMatch
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logical :: fullMatch
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logical, external :: is_connected_to
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logical, external :: is_connected_to
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allocate( minilist(Nint,2,N_det_selectors), &
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minilist_gen(Nint,2,N_det_generators), &
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idx_minilist(N_det_selectors) )
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ASSERT (Nint > 0)
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ASSERT (Nint > 0)
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@ -109,6 +119,7 @@ subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_
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call create_minilist_find_previous(key_mask, psi_det_generators, miniList_gen, i_generator-1, N_minilist_gen, fullMatch, Nint)
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call create_minilist_find_previous(key_mask, psi_det_generators, miniList_gen, i_generator-1, N_minilist_gen, fullMatch, Nint)
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if(fullMatch) then
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if(fullMatch) then
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deallocate( minilist, minilist_gen, idx_minilist )
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return
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return
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end if
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end if
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@ -137,6 +148,7 @@ subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_
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enddo
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enddo
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enddo
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enddo
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deallocate( minilist, minilist_gen, idx_minilist )
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end
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end
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