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https://github.com/LCPQ/quantum_package
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262 lines
10 KiB
Fortran
262 lines
10 KiB
Fortran
BEGIN_SHELL [ /usr/bin/env python ]
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import perturbation
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END_SHELL
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subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
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implicit none
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BEGIN_DOC
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! Applly pertubration ``$PERT`` to the buffer of determinants generated in the H_apply
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! routine.
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END_DOC
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integer, intent(in) :: Nint, N_st, buffer_size, i_generator
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integer(bit_kind), intent(in) :: buffer(Nint,2,buffer_size)
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integer(bit_kind),intent(in) :: key_mask(Nint,2)
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double precision, intent(in) :: fock_diag_tmp(2,0:mo_tot_num)
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double precision, intent(in) :: electronic_energy(N_st)
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double precision, intent(inout) :: sum_norm_pert(N_st),sum_e_2_pert(N_st)
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double precision, intent(inout) :: coef_pert_buffer(N_st,buffer_size),e_2_pert_buffer(N_st,buffer_size),sum_H_pert_diag(N_st)
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double precision :: c_pert(N_st), e_2_pert(N_st), H_pert_diag(N_st)
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integer :: i,k,l, 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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integer(bit_kind), allocatable :: minilist(:,:,:)
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integer, allocatable :: idx_minilist(:)
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integer :: N_minilist
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integer(bit_kind), allocatable :: minilist_gen(:,:,:)
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integer :: N_minilist_gen
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logical :: fullMatch
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logical, external :: is_connected_to
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integer(bit_kind), allocatable :: microlist(:,:,:), microlist_zero(:,:,:)
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integer, allocatable :: idx_microlist(:), N_microlist(:), ptr_microlist(:), idx_microlist_zero(:)
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integer :: mobiles(2), smallerlist
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integer(bit_kind), allocatable :: microlist_gen(:,:,:)
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integer, allocatable :: idx_microlist_gen(:), N_microlist_gen(:), ptr_microlist_gen(:)
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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 == N_int)
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ASSERT (buffer_size >= 0)
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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_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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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)
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allocate( microlist(Nint,2,N_minilist*4), &
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idx_microlist(N_minilist*4), &
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ptr_microlist(0:mo_tot_num*2+1), &
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N_microlist(0:mo_tot_num*2) )
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allocate( microlist_gen(Nint,2,N_minilist_gen*4), &
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idx_microlist_gen(N_minilist_gen*4 ), &
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ptr_microlist_gen(0:mo_tot_num*2+1), &
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N_microlist_gen(0:mo_tot_num*2) )
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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, ptr_microlist, Nint)
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call create_microlist(minilist_gen, N_minilist_gen, key_mask, microlist_gen, idx_microlist_gen, N_microlist_gen,ptr_microlist_gen,Nint)
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allocate(microlist_zero(Nint,2,N_minilist))
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allocate(idx_microlist_zero(N_minilist))
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do i=0,mo_tot_num*2
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do k=ptr_microlist(i),ptr_microlist(i+1)-1
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idx_microlist(k) = idx_minilist(idx_microlist(k))
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end do
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end do
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if(N_microlist(0) > 0) then
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! TODO OLD
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! microlist_zero(:,:,1:N_microlist(0)) = microlist(:,:,1:N_microlist(0))
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! idx_microlist_zero(1:N_microlist(0)) = idx_microlist(1:N_microlist(0))
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! TODO OLD
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ASSERT (N_microlist(0) <= N_minilist)
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do l=1,N_microlist(0)
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do k=1,Nint
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microlist_zero(k,1,l) = microlist(k,1,l)
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microlist_zero(k,2,l) = microlist(k,2,l)
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enddo
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idx_microlist_zero(l) = idx_microlist(l)
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enddo
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end if
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end if
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do i=1,buffer_size
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if (is_in_wavefunction(buffer(1,1,i),Nint)) then
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cycle
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endif
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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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if(N_microlist_gen(smallerlist) > 0) then
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! TODO OLD
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! if(is_connected_to(buffer(1,1,i), microlist_gen(:,:,ptr_microlist_gen(smallerlist):ptr_microlist_gen(smallerlist+1)-1), Nint, N_microlist_gen(smallerlist))) then
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! TODO OLD
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ASSERT (ptr_microlist_gen(smallerlist) <= N_minilist_gen*4)
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if(is_connected_to(buffer(1,1,i), microlist_gen(1,1,ptr_microlist_gen(smallerlist)), Nint, N_microlist_gen(smallerlist))) then
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cycle
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end if
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end if
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if(N_microlist_gen(0) > 0) then
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! TODO OLD
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! if(is_connected_to(buffer(1,1,i), microlist_gen(:,:,1:ptr_microlist_gen(1)-1), Nint, N_microlist_gen(0))) then
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! TODO OLD
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ASSERT ( N_microlist_gen(0) <= buffer_size)
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if(is_connected_to(buffer(1,1,i), microlist_gen(1,1,1), Nint, N_microlist_gen(0))) then
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cycle
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end if
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end if
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if(N_microlist(smallerlist) > 0) then
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! TODO OLD
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! microlist_zero(:,:,ptr_microlist(1):ptr_microlist(1)+N_microlist(smallerlist)-1) = microlist(:,:,ptr_microlist(smallerlist):ptr_microlist(smallerlist+1)-1)
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! idx_microlist_zero(ptr_microlist(1):ptr_microlist(1)+N_microlist(smallerlist)-1) = idx_microlist(ptr_microlist(smallerlist):ptr_microlist(smallerlist+1)-1)
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! TODO OLD
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ASSERT ( ptr_microlist(1)+N_microlist(smallerlist)-1 <= N_minilist )
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ASSERT ( ptr_microlist(smallerlist)+N_microlist(smallerlist)-1 <= N_minilist*4 )
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do l=0, N_microlist(smallerlist)-1
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do k=1,Nint
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microlist_zero(k,1,ptr_microlist(1)+l) = microlist(k,1,ptr_microlist(smallerlist)+l)
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microlist_zero(k,2,ptr_microlist(1)+l) = microlist(k,2,ptr_microlist(smallerlist)+l)
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enddo
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idx_microlist_zero(ptr_microlist(1)+l) = idx_microlist(ptr_microlist(smallerlist)+l)
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enddo
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end if
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call pt2_$PERT(electronic_energy,psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
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c_pert,e_2_pert,H_pert_diag,Nint,N_microlist(smallerlist)+N_microlist(0), &
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n_st,microlist_zero,idx_microlist_zero,N_microlist(smallerlist)+N_microlist(0))
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else
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ASSERT (N_minilist_gen <= N_det_generators)
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if(is_connected_to(buffer(1,1,i), miniList_gen, Nint, N_minilist_gen)) then
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cycle
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end if
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call pt2_$PERT(electronic_energy,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_$PERT(electronic_energy,psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, &
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! c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist)
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do k = 1,N_st
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e_2_pert_buffer(k,i) = e_2_pert(k)
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coef_pert_buffer(k,i) = c_pert(k)
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sum_norm_pert(k) = sum_norm_pert(k) + c_pert(k) * c_pert(k)
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sum_e_2_pert(k) = sum_e_2_pert(k) + e_2_pert(k)
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sum_H_pert_diag(k) = sum_H_pert_diag(k) + H_pert_diag(k)
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enddo
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enddo
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deallocate( minilist, minilist_gen, idx_minilist, &
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microlist, idx_microlist, N_microlist,ptr_microlist, &
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microlist_gen, idx_microlist_gen,N_microlist_gen,ptr_microlist_gen )
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end
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subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
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implicit none
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BEGIN_DOC
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! Applly pertubration ``$PERT`` to the buffer of determinants generated in the H_apply
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! routine.
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END_DOC
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integer, intent(in) :: Nint, N_st, buffer_size, i_generator
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integer(bit_kind), intent(in) :: buffer(Nint,2,buffer_size)
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integer(bit_kind),intent(in) :: key_mask(Nint,2)
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double precision, intent(in) :: fock_diag_tmp(2,0:mo_tot_num)
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double precision, intent(in) :: electronic_energy(N_st)
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double precision, intent(inout) :: sum_norm_pert(N_st),sum_e_2_pert(N_st)
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double precision, intent(inout) :: coef_pert_buffer(N_st,buffer_size),e_2_pert_buffer(N_st,buffer_size),sum_H_pert_diag(N_st)
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double precision :: c_pert(N_st), e_2_pert(N_st), H_pert_diag(N_st)
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integer :: i,k, c_ref, ni, ex
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integer, external :: connected_to_ref_by_mono
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logical, external :: is_in_wavefunction
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integer(bit_kind), allocatable :: minilist(:,:,:)
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integer, allocatable :: idx_minilist(:)
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integer :: N_minilist
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integer(bit_kind), allocatable :: minilist_gen(:,:,:)
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integer :: N_minilist_gen
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logical :: fullMatch
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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 == N_int)
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ASSERT (buffer_size >= 0)
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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)
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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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deallocate( minilist, minilist_gen, idx_minilist )
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return
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end if
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do i=1,buffer_size
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c_ref = connected_to_ref_by_mono(buffer(1,1,i),psi_det_generators,Nint,i_generator,N_det)
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if (c_ref /= 0) then
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cycle
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endif
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if (is_in_wavefunction(buffer(1,1,i),Nint)) then
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cycle
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endif
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call pt2_$PERT(electronic_energy,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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do k = 1,N_st
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e_2_pert_buffer(k,i) = e_2_pert(k)
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coef_pert_buffer(k,i) = c_pert(k)
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sum_norm_pert(k) = sum_norm_pert(k) + c_pert(k) * c_pert(k)
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sum_e_2_pert(k) = sum_e_2_pert(k) + e_2_pert(k)
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sum_H_pert_diag(k) = sum_H_pert_diag(k) + H_pert_diag(k)
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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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