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https://github.com/LCPQ/quantum_package
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apparently working microlist
This commit is contained in:
Yann Garniron
parent
786e2989d1
commit
424682a7a1
@ -21,7 +21,6 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
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integer :: i,k, c_ref, ni, ex
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integer, external :: connected_to_ref
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logical, external :: is_in_wavefunction
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external :: commoner
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integer(bit_kind), allocatable :: minilist(:,:,:)
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integer, allocatable :: idx_minilist(:)
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@ -49,7 +48,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
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ASSERT (minval(sum_norm_pert) >= 0.d0)
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ASSERT (N_st > 0)
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call create_minilist(key_mask, psi_selectors, minilist, idx_miniList, N_det_selectors, N_minilist, Nint) !! deplacer apres fullmatch ??
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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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@ -57,20 +56,21 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
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deallocate( minilist, minilist_gen, idx_minilist )
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return
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end if
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call create_minilist(key_mask, psi_selectors, minilist, idx_miniList, N_det_selectors, N_minilist, Nint) !! deplacer apres fullmatch ??
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allocate( microlist(Nint,2,N_minilist, mo_tot_num*2), &
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idx_microlist(N_minilist, mo_tot_num*2), &
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N_microlist(mo_tot_num*2) )
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call create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist,Nint)
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do i=1,mo_tot_num*2
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do k=1,N_microlist(i)
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idx_microlist(k,i) = idx_minilist(idx_microlist(k,i))
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end do
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end do
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if(key_mask(1,1) /= 0) then
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call create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist,Nint)
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do i=1,mo_tot_num*2
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do k=1,N_microlist(i)
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idx_microlist(k,i) = idx_minilist(idx_microlist(k,i))
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end do
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end do
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end if
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do i=1,buffer_size
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@ -82,17 +82,23 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
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cycle
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endif
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! create_microlist
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call getMobiles(buffer(1,1,i), key_mask, mobiles, Nint)
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if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then
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smallerlist = mobiles(1)
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else
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smallerlist = mobiles(2)
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if(key_mask(1,1) /= 0) then
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call getMobiles(buffer(1,1,i), key_mask, mobiles, Nint)
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if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then
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smallerlist = mobiles(1)
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else
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smallerlist = mobiles(2)
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end if
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call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
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c_pert,e_2_pert,H_pert_diag,Nint,N_microlist(smallerlist),n_st,microlist(:,:,:,smallerList),idx_microlist(:,smallerlist),N_microlist(smallerlist))
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else
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call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
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c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist)
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end if
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call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
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c_pert,e_2_pert,H_pert_diag,Nint,N_microlist(smallerlist),n_st,microlist(:,:,:,smallerList),idx_microlist(:,smallerlist),N_microlist(smallerlist))
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!det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist ;
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! call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
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@ -109,7 +115,6 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
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enddo
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deallocate( minilist, minilist_gen, idx_minilist )
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deallocate( microlist, idx_microlist, N_microlist )
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end
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@ -136,14 +136,54 @@ subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_micro
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integer, intent(out) :: N_microlist(mo_tot_num*2), idx_microlist(N_minilist, mo_tot_num*2)
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integer(bit_kind), intent(out) :: microlist(Nint,2,N_minilist, mo_tot_num*2)
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integer :: i,j,k
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integer :: i,j,k,nt,n_element(2)
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integer :: list(Nint*bit_kind_size,2)
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integer(bit_kind) :: key_mask_neg(Nint,2)
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N_microlist(:) = N_minilist
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do i=1,mo_tot_num*2
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microlist(:,:,:,i) = minilist(:,:,:)
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if(Nint /= 1) then
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print *, "UNIMPLEMENTed"
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stop
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end if
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do i=1,Nint
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key_mask_neg(i,1) = not(key_mask(i,1))
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key_mask_neg(i,2) = not(key_mask(i,2))
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end do
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do i=1,N_minilist
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idx_microlist(i,:) = i
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N_microlist(:) = 0
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do i=1, N_minilist
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call bitstring_to_list(iand(key_mask_neg(1,1), minilist(1,1,i)), list(:,1), n_element(1), Nint)
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call bitstring_to_list(iand(key_mask_neg(1,2), minilist(1,2,i)), list(:,2), n_element(2), Nint)
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if(n_element(1) + n_element(2) > 4) then
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print *, "WTF???"
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stop
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end if
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if(n_element(1) + n_element(2) /= 4) then
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do j=1,mo_tot_num*2
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N_microlist(j) = N_microlist(j) + 1
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idx_microlist(N_microlist(j),j) = i
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microlist(:,:,N_microlist(j),j) = minilist(:,:,i)
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end do
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else
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do j=1,n_element(1)
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nt = list(j,1)
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N_microlist(nt) = N_microlist(nt) + 1
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idx_microlist(N_microlist(nt),nt) = i
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microlist(:,:,N_microlist(nt),nt) = minilist(:,:,i)
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end do
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do j=1,n_element(2)
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nt = list(j,2) + mo_tot_num
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N_microlist(nt) = N_microlist(nt) + 1
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idx_microlist(N_microlist(nt),nt) = i
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microlist(:,:,N_microlist(nt),nt) = minilist(:,:,i)
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end do
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end if
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end do
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end subroutine
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