use omp_lib BEGIN_PROVIDER [ integer(omp_lock_kind), psi_ref_lock, (psi_det_size) ] implicit none BEGIN_DOC ! Locks on ref determinants to fill delta_ij END_DOC integer :: i do i=1,psi_det_size call omp_init_lock( psi_ref_lock(i) ) enddo END_PROVIDER subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc) 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 integer(bit_kind) :: tq(Nint,2,n_selected) integer :: N_tq, c_ref ,degree integer :: connected_to_ref double precision :: hIk, hla, hIl, dIk(N_states), dka(N_states), dIa(N_states) double precision, allocatable :: dIa_hla(:,:) 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 :: iint, ipos integer :: i_state, k_sd, l_sd, i_I, i_alpha call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq) allocate (dIa_hla(N_states,Ndet_non_ref)) ! |I> ! |alpha> 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) ! |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 ! |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 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_alpha(k_sd) == 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 do l_sd=k_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 do l_sd=1,idx_alpha(0) k_sd = idx_alpha(l_sd) call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hla) do i_state=1,N_states dIa_hla(i_state,k_sd) = dIa(i_state) * hla enddo enddo call omp_set_lock( psi_ref_lock(i_I) ) do l_sd=1,idx_alpha(0) k_sd = idx_alpha(l_sd) do i_state=1,N_states delta_ij_(i_I,k_sd,i_state) += dIa_hla(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_hla(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 enddo call omp_unset_lock( psi_ref_lock(i_I) ) enddo enddo deallocate (dIa_hla) end subroutine mrcc_dress_simple(delta_ij_non_ref_,Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc) use bitmasks implicit none integer, intent(in) :: i_generator,n_selected, Nint, iproc integer, intent(in) :: Ndet_non_ref double precision, intent(inout) :: delta_ij_non_ref_(Ndet_non_ref,Ndet_non_ref,*) integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected) integer :: i,j,k,m integer :: new_size integer :: degree(psi_det_size) integer :: idx(0:psi_det_size) logical :: good integer(bit_kind) :: tq(Nint,2,n_selected) integer :: N_tq, c_ref integer :: connected_to_ref call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq) ! Compute / (E0 - Haa) double precision :: hka, haa double precision :: haj double precision :: f(N_states) do i=1,N_tq call get_excitation_degree_vector(psi_non_ref,tq(1,1,i),degree,Nint,Ndet_non_ref,idx) call i_h_j(tq(1,1,i),tq(1,1,i),Nint,haa) do m=1,N_states f(m) = 1.d0/(ci_electronic_energy(m)-haa) enddo do k=1,idx(0) call i_h_j(tq(1,1,i),psi_non_ref(1,1,idx(k)),Nint,hka) do j=k,idx(0) call i_h_j(tq(1,1,i),psi_non_ref(1,1,idx(j)),Nint,haj) do m=1,N_states delta_ij_non_ref_(idx(k), idx(j),m) += haj*hka* f(m) delta_ij_non_ref_(idx(j), idx(k),m) += haj*hka* f(m) enddo enddo enddo enddo end subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq) use bitmasks implicit none integer, intent(in) :: i_generator,n_selected, Nint integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected) integer :: i,j,k,m logical :: is_in_wavefunction integer :: degree(psi_det_size) integer :: idx(0:psi_det_size) logical :: good integer(bit_kind), intent(out) :: tq(Nint,2,n_selected) integer, intent(out) :: N_tq integer :: c_ref integer :: connected_to_ref N_tq = 0 do i=1,N_selected c_ref = connected_to_ref(det_buffer(1,1,i),psi_det_generators,Nint, & i_generator,N_det_generators) if (c_ref /= 0) then cycle endif ! Select determinants that are triple or quadruple excitations ! from the ref good = .True. call get_excitation_degree_vector(psi_ref,det_buffer(1,1,i),degree,Nint,N_det_ref,idx) do k=1,idx(0) if (degree(k) < 3) then good = .False. exit endif enddo if (good) then if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint,N_det)) then N_tq += 1 do k=1,N_int tq(k,1,N_tq) = det_buffer(k,1,i) tq(k,2,N_tq) = det_buffer(k,2,i) enddo endif endif enddo end