mirror of
https://github.com/LCPQ/quantum_package
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141 lines
4.6 KiB
Fortran
141 lines
4.6 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_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask)
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implicit none
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BEGIN_DOC
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! Applly pertubration ``$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(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
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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 :: idx_minilist(N_det_selectors), N_minilist
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integer(bit_kind) :: minilist_gen(Nint,2,N_det_generators)
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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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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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return
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end if
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buffer_loop : do i = 1,buffer_size
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! do k=1,N_minilist_gen
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! ex = 0
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! do ni=1,Nint
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! ex += popcnt(xor(minilist_gen(ni,1,k), buffer(ni,1,i))) + popcnt(xor(minilist_gen(ni,2,k), buffer(ni,2,i)))
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! end do
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! if(ex <= 4) then
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! cycle buffer_loop
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! end if
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! end do
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! c_ref = connected_to_ref(buffer(1,1,i),miniList_gen,Nint,N_minilist_gen+1,N_minilist_gen)
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!
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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_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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if (is_in_wavefunction(buffer(1,1,i),Nint)) then
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cycle
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endif
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integer :: degree
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call get_excitation_degree(HF_bitmask,buffer(1,1,i),degree,N_int)
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! call pt2_$PERT(buffer(1,1,i), &
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! c_pert,e_2_pert,H_pert_diag,Nint,N_det_selectors,n_st,minilist,idx_minilist)
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call pt2_$PERT(buffer(1,1,i), &
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c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist) !!!!!!!!!!!!!!!!! MAUVAISE SIGNATURE PR LES AUTRES PT2_* !!!!!
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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) += c_pert(k) * c_pert(k)
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sum_e_2_pert(k) += e_2_pert(k)
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sum_H_pert_diag(k) += H_pert_diag(k)
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enddo
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enddo buffer_loop
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end
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subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint)
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implicit none
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BEGIN_DOC
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! Applly pertubration ``$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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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
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integer, external :: connected_to_ref_by_mono
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logical, external :: is_in_wavefunction
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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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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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integer :: degree
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call pt2_$PERT(buffer(1,1,i), &
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c_pert,e_2_pert,H_pert_diag,Nint,N_det_selectors,n_st)
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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) += c_pert(k) * c_pert(k)
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sum_e_2_pert(k) += e_2_pert(k)
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sum_H_pert_diag(k) += H_pert_diag(k)
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enddo
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enddo
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end
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