187 lines
6.0 KiB
Fortran
187 lines
6.0 KiB
Fortran
use omp_lib
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use bitmasks
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BEGIN_PROVIDER [ integer(omp_lock_kind), psi_ref_bis_lock, (psi_det_size) ]
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implicit none
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BEGIN_DOC
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! Locks on ref determinants to fill delta_ij
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END_DOC
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integer :: i
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do i=1,psi_det_size
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call omp_init_lock( psi_ref_bis_lock(i) )
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enddo
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END_PROVIDER
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subroutine mrpt_dress(delta_ij_, Ndet,i_generator,n_selected,det_buffer,Nint,iproc,key_mask)
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use bitmasks
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implicit none
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integer, intent(in) :: i_generator,n_selected, Nint, iproc
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integer, intent(in) :: Ndet
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integer(bit_kind),intent(in) :: key_mask(Nint, 2)
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integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
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double precision, intent(inout) :: delta_ij_(Ndet,Ndet,*)
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integer :: i,j,k,l
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integer :: idx_alpha(0:psi_det_size)
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integer :: degree_alpha(psi_det_size)
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logical :: fullMatch
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double precision :: delta_e_inv_array(psi_det_size,N_states)
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double precision :: hij_array(psi_det_size)
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integer(bit_kind) :: tq(Nint,2,n_selected)
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integer :: N_tq
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double precision :: hialpha,hij
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integer :: i_state, i_alpha
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integer(bit_kind),allocatable :: miniList(:,:,:)
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integer,allocatable :: idx_miniList(:)
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integer :: N_miniList, leng
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double precision :: delta_e(N_states),hij_tmp
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integer :: index_i,index_j
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double precision :: phase_array(N_det),phase
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integer :: exc(0:2,2,2),degree
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leng = max(N_det_generators, N_det)
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allocate(miniList(Nint, 2, leng), idx_miniList(leng))
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!create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
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call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
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if(fullMatch) then
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return
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end if
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call find_connections_previous(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
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if(N_tq > 0) then
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call create_minilist(key_mask, psi_det, miniList, idx_miniList, N_det, N_minilist, Nint)
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end if
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do i_alpha=1,N_tq
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call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha)
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do j=1,idx_alpha(0)
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idx_alpha(j) = idx_miniList(idx_alpha(j))
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enddo
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! double precision :: ihpsi0,coef_pert
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! ihpsi0 = 0.d0
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! coef_pert = 0.d0
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phase_array =0.d0
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do i = 1,idx_alpha(0)
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index_i = idx_alpha(i)
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call i_h_j(tq(1,1,i_alpha),psi_det(1,1,index_i),Nint,hialpha)
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double precision :: coef_array(N_states)
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do i_state = 1, N_states
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coef_array(i_state) = psi_coef(index_i,i_state)
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enddo
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call get_delta_e_dyall(psi_det(1,1,index_i),tq(1,1,i_alpha),coef_array,hialpha,delta_e)
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hij_array(index_i) = hialpha
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call get_excitation(psi_det(1,1,index_i),tq(1,1,i_alpha),exc,degree,phase,N_int)
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! phase_array(index_i) = phase
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do i_state = 1,N_states
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delta_e_inv_array(index_i,i_state) = 1.d0/delta_e(i_state)
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enddo
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enddo
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do i=1,idx_alpha(0)
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index_i = idx_alpha(i)
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hij_tmp = hij_array(index_i)
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call omp_set_lock( psi_ref_bis_lock(index_i) )
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do j = 1, idx_alpha(0)
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index_j = idx_alpha(j)
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! call get_excitation(psi_det(1,1,index_i),psi_det(1,1,index_i),exc,degree,phase,N_int)
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! if(index_j.ne.index_i)then
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! if(phase_array(index_j) * phase_array(index_i) .ne. phase)then
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! print*, phase_array(index_j) , phase_array(index_i) ,phase
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! call debug_det(psi_det(1,1,index_i),N_int)
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! call debug_det(psi_det(1,1,index_j),N_int)
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! call debug_det(tq(1,1,i_alpha),N_int)
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! stop
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! endif
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! endif
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do i_state=1,N_states
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! standard dressing first order
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delta_ij_(index_i,index_j,i_state) += hij_array(index_j) * hij_tmp * delta_e_inv_array(index_j,i_state)
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enddo
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enddo
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call omp_unset_lock( psi_ref_bis_lock(index_i))
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enddo
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enddo
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deallocate(miniList, idx_miniList)
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end
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BEGIN_PROVIDER [ integer(bit_kind), gen_det_sorted, (N_int,2,N_det_generators,2) ]
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&BEGIN_PROVIDER [ integer, gen_det_shortcut, (0:N_det_generators,2) ]
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&BEGIN_PROVIDER [ integer, gen_det_version, (N_int, N_det_generators,2) ]
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&BEGIN_PROVIDER [ integer, gen_det_idx, (N_det_generators,2) ]
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gen_det_sorted(:,:,:,1) = psi_det_generators(:,:,:N_det_generators)
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gen_det_sorted(:,:,:,2) = psi_det_generators(:,:,:N_det_generators)
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call sort_dets_ab_v(gen_det_sorted(:,:,:,1), gen_det_idx(:,1), gen_det_shortcut(0:,1), gen_det_version(:,:,1), N_det_generators, N_int)
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call sort_dets_ba_v(gen_det_sorted(:,:,:,2), gen_det_idx(:,2), gen_det_shortcut(0:,2), gen_det_version(:,:,2), N_det_generators, N_int)
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END_PROVIDER
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subroutine find_connections_previous(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList)
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use bitmasks
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implicit none
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integer, intent(in) :: i_generator,n_selected, Nint
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integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
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integer :: i,j,k,m
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logical :: is_in_wavefunction
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integer :: degree(psi_det_size)
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integer :: idx(0:psi_det_size)
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logical :: good
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integer(bit_kind), intent(out) :: tq(Nint,2,n_selected)
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integer, intent(out) :: N_tq
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integer :: nt,ni
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logical, external :: is_connected_to
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integer(bit_kind),intent(in) :: miniList(Nint,2,N_det_generators)
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integer,intent(in) :: N_miniList
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N_tq = 0
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i_loop : do i=1,N_selected
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if(is_connected_to(det_buffer(1,1,i), miniList, Nint, N_miniList)) then
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cycle
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end if
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if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint,N_det)) then
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N_tq += 1
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do k=1,N_int
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tq(k,1,N_tq) = det_buffer(k,1,i)
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tq(k,2,N_tq) = det_buffer(k,2,i)
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enddo
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endif
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enddo i_loop
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end
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