use omp_lib use bitmasks subroutine mrcepa_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc,key_mask) use bitmasks implicit none integer, intent(in) :: i_generator,n_selected, Nint, iproc integer, intent(in) :: Ndet_ref, Ndet_non_ref double precision, intent(inout) :: delta_ij_(Ndet_ref,Ndet_non_ref,*) double precision, intent(inout) :: delta_ii_(Ndet_ref,*) integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected) integer :: i,j,k,l integer :: degree_alpha(psi_det_size) integer :: idx_alpha(0:psi_det_size) logical :: good, fullMatch integer(bit_kind) :: tq(Nint,2,n_selected) integer :: N_tq, c_ref ,degree double precision :: hIk, hla, hIl, dIk(N_states), dka(N_states), dIa(N_states) double precision, allocatable :: dIa_hia(:,:) double precision :: haj, phase, phase2 double precision :: f(N_states), ci_inv(N_states) integer :: exc(0:2,2,2) integer :: h1,h2,p1,p2,s1,s2 integer(bit_kind) :: tmp_det(Nint,2) integer(bit_kind) :: tmp_det_0(Nint,2) integer :: iint, ipos integer :: i_state, i_sd, k_sd, l_sd, i_I, i_alpha integer(bit_kind),allocatable :: miniList(:,:,:) integer(bit_kind),intent(in) :: key_mask(Nint, 2) integer,allocatable :: idx_miniList(:) integer :: N_miniList, ni, leng integer(bit_kind) :: isum double precision :: hia integer, allocatable :: index_sorted(:) leng = max(N_det_generators, N_det_non_ref) allocate(miniList(Nint, 2, leng), idx_miniList(leng), index_sorted(N_det)) !create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint) call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint) if(fullMatch) then return end if call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist) allocate (dIa_hia(N_states,Ndet_non_ref)) ! |I> ! |alpha> if(N_tq > 0) then call create_minilist(key_mask, psi_non_ref, miniList, idx_miniList, N_det_non_ref, N_minilist, Nint) end if do i_alpha=1,N_tq ! call get_excitation_degree_vector(psi_non_ref,tq(1,1,i_alpha),degree_alpha,Nint,N_det_non_ref,idx_alpha) call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha) integer, external :: get_index_in_psi_det_sorted_bit index_sorted = huge(-1) do j=1,idx_alpha(0) idx_alpha(j) = idx_miniList(idx_alpha(j)) index_sorted( get_index_in_psi_det_sorted_bit( psi_non_ref(1,1,idx_alpha(j)), N_int ) ) = idx_alpha(j) end do ! |I> do i_I=1,N_det_ref ! Find triples and quadruple grand parents call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,i_I),degree,Nint) if (degree > 4) then cycle endif do i_state=1,N_states dIa(i_state) = 0.d0 enddo !TODO: MR do i_sd=1,idx_alpha(0) call get_excitation_degree(psi_non_ref(1,1,idx_alpha(i_sd)),tq(1,1,i_alpha),degree,Nint) if (degree > 2) then cycle endif call get_excitation(psi_non_ref(1,1,idx_alpha(i_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint) call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) tmp_det_0 = 0_bit_kind ! Hole (see list_to_bitstring) iint = ishft(h1-1,-bit_kind_shift) + 1 ipos = h1-ishft((iint-1),bit_kind_shift)-1 tmp_det_0(iint,s1) = ibset(tmp_det_0(iint,s1),ipos) ! Particle iint = ishft(p1-1,-bit_kind_shift) + 1 ipos = p1-ishft((iint-1),bit_kind_shift)-1 tmp_det_0(iint,s1) = ibset(tmp_det_0(iint,s1),ipos) if (degree == 2) then ! Hole (see list_to_bitstring) iint = ishft(h2-1,-bit_kind_shift) + 1 ipos = h2-ishft((iint-1),bit_kind_shift)-1 tmp_det_0(iint,s2) = ibset(tmp_det_0(iint,s2),ipos) ! Particle iint = ishft(p2-1,-bit_kind_shift) + 1 ipos = p2-ishft((iint-1),bit_kind_shift)-1 tmp_det_0(iint,s2) = ibset(tmp_det_0(iint,s2),ipos) endif call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(i_sd)),Nint,hia) ! |alpha> do k_sd=1,idx_alpha(0) call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),degree,Nint) if (degree > 2) then cycle endif call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),exc,degree,phase,Nint) call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) tmp_det = 0_bit_kind ! Hole (see list_to_bitstring) iint = ishft(h1-1,-bit_kind_shift) + 1 ipos = h1-ishft((iint-1),bit_kind_shift)-1 tmp_det(iint,s1) = ibset(tmp_det(iint,s1),ipos) ! Particle iint = ishft(p1-1,-bit_kind_shift) + 1 ipos = p1-ishft((iint-1),bit_kind_shift)-1 tmp_det(iint,s1) = ibset(tmp_det(iint,s1),ipos) if (degree == 2) then ! Hole (see list_to_bitstring) iint = ishft(h2-1,-bit_kind_shift) + 1 ipos = h2-ishft((iint-1),bit_kind_shift)-1 tmp_det(iint,s2) = ibset(tmp_det(iint,s2),ipos) ! Particle iint = ishft(p2-1,-bit_kind_shift) + 1 ipos = p2-ishft((iint-1),bit_kind_shift)-1 tmp_det(iint,s2) = ibset(tmp_det(iint,s2),ipos) endif isum = 0_bit_kind do iint = 1,N_int isum = isum + iand(tmp_det(iint,1), tmp_det_0(iint,1)) & + iand(tmp_det(iint,2), tmp_det_0(iint,2)) enddo if (isum /= 0_bit_kind) then cycle endif ! ! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),Nint,hIk) do i_state=1,N_states dIk(i_state) = hIk * lambda_mrcc(i_state,idx_alpha(k_sd)) enddo ! |l> = Exc(k -> alpha) |I> call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint) call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) do k=1,N_int tmp_det(k,1) = psi_ref(k,1,i_I) tmp_det(k,2) = psi_ref(k,2,i_I) enddo ! Hole (see list_to_bitstring) iint = ishft(h1-1,-bit_kind_shift) + 1 ipos = h1-ishft((iint-1),bit_kind_shift)-1 tmp_det(iint,s1) = ibclr(tmp_det(iint,s1),ipos) ! Particle iint = ishft(p1-1,-bit_kind_shift) + 1 ipos = p1-ishft((iint-1),bit_kind_shift)-1 tmp_det(iint,s1) = ibset(tmp_det(iint,s1),ipos) if (degree == 2) then ! Hole (see list_to_bitstring) iint = ishft(h2-1,-bit_kind_shift) + 1 ipos = h2-ishft((iint-1),bit_kind_shift)-1 tmp_det(iint,s2) = ibclr(tmp_det(iint,s2),ipos) ! Particle iint = ishft(p2-1,-bit_kind_shift) + 1 ipos = p2-ishft((iint-1),bit_kind_shift)-1 tmp_det(iint,s2) = ibset(tmp_det(iint,s2),ipos) endif ! do i_state=1,N_states dka(i_state) = 0.d0 enddo ! l_sd = index_sorted( get_index_in_psi_det_sorted_bit( tmp_det, N_int ) ) ! call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,l_sd),exc,degree,phase2,Nint) ! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,l_sd),Nint,hIl) ! do i_state=1,N_states ! dka(i_state) = hIl * lambda_mrcc(i_state,l_sd) * phase * phase2 ! enddo do l_sd=1,idx_alpha(0) call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint) if (degree == 0) then call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint) call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hIl) do i_state=1,N_states dka(i_state) = hIl * lambda_mrcc(i_state,idx_alpha(l_sd)) * phase * phase2 enddo exit endif enddo do i_state=1,N_states dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state) enddo enddo do i_state=1,N_states ci_inv(i_state) = 1.d0/psi_ref_coef(i_I,i_state) enddo k_sd = idx_alpha(i_sd) do i_state=1,N_states dIa_hia(i_state,k_sd) = dIa(i_state) * hia enddo call omp_set_lock( psi_ref_lock(i_I) ) do i_state=1,N_states delta_ij_(i_I,k_sd,i_state) += dIa_hia(i_state,k_sd) if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5)then delta_ii_(i_I,i_state) -= dIa_hia(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef(k_sd,i_state) else delta_ii_(i_I,i_state) = 0.d0 endif enddo call omp_unset_lock( psi_ref_lock(i_I) ) enddo enddo enddo deallocate (dIa_hia,index_sorted) deallocate(miniList, idx_miniList) end