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Corrected bug for large PT2

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Anthony Scemama 2015-11-27 15:20:15 +01:00
parent ad4dc469cc
commit e1e2a1d3e4
1 changed files with 18 additions and 6 deletions
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24
plugins/Perturbation/perturbation.template.f
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@ -20,14 +20,18 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
integer, external :: connected_to_ref integer, external :: connected_to_ref
logical, external :: is_in_wavefunction logical, external :: is_in_wavefunction
integer(bit_kind) :: minilist(Nint,2,N_det_selectors) integer(bit_kind), allocatable :: minilist(:,:,:)
integer :: idx_minilist(N_det_selectors), N_minilist integer, allocatable :: idx_minilist(:)
integer :: N_minilist
integer(bit_kind) :: minilist_gen(Nint,2,N_det_generators) integer(bit_kind), allocatable :: minilist_gen(:,:,:)
integer :: N_minilist_gen integer :: N_minilist_gen
logical :: fullMatch logical :: fullMatch
logical, external :: is_connected_to logical, external :: is_connected_to
allocate( minilist(Nint,2,N_det_selectors), &
minilist_gen(Nint,2,N_det_generators), &
idx_minilist(N_det_selectors) )
ASSERT (Nint > 0) ASSERT (Nint > 0)
@ -40,6 +44,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
call create_minilist_find_previous(key_mask, psi_det_generators, miniList_gen, i_generator-1, N_minilist_gen, fullMatch, Nint) call create_minilist_find_previous(key_mask, psi_det_generators, miniList_gen, i_generator-1, N_minilist_gen, fullMatch, Nint)
if(fullMatch) then if(fullMatch) then
deallocate( minilist, minilist_gen, idx_minilist )
return return
end if end if
@ -66,6 +71,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
enddo enddo
enddo enddo
deallocate( minilist, minilist_gen, idx_minilist )
end end
@ -89,14 +95,18 @@ subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_
integer, external :: connected_to_ref_by_mono integer, external :: connected_to_ref_by_mono
logical, external :: is_in_wavefunction logical, external :: is_in_wavefunction
integer(bit_kind) :: minilist(Nint,2,N_det_selectors) integer(bit_kind), allocatable :: minilist(:,:,:)
integer :: idx_minilist(N_det_selectors), N_minilist integer, allocatable :: idx_minilist(:)
integer :: N_minilist
integer(bit_kind) :: minilist_gen(Nint,2,N_det_generators) integer(bit_kind), allocatable :: minilist_gen(:,:,:)
integer :: N_minilist_gen integer :: N_minilist_gen
logical :: fullMatch logical :: fullMatch
logical, external :: is_connected_to logical, external :: is_connected_to
allocate( minilist(Nint,2,N_det_selectors), &
minilist_gen(Nint,2,N_det_generators), &
idx_minilist(N_det_selectors) )
ASSERT (Nint > 0) ASSERT (Nint > 0)
@ -109,6 +119,7 @@ subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_
call create_minilist_find_previous(key_mask, psi_det_generators, miniList_gen, i_generator-1, N_minilist_gen, fullMatch, Nint) call create_minilist_find_previous(key_mask, psi_det_generators, miniList_gen, i_generator-1, N_minilist_gen, fullMatch, Nint)
if(fullMatch) then if(fullMatch) then
deallocate( minilist, minilist_gen, idx_minilist )
return return
end if end if
@ -137,6 +148,7 @@ subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_
enddo enddo
enddo enddo
deallocate( minilist, minilist_gen, idx_minilist )
end end