diff --git a/plugins/CAS_SD_ZMQ/selection.irp.f b/plugins/CAS_SD_ZMQ/selection.irp.f index 6b010950..55b5462e 100644 --- a/plugins/CAS_SD_ZMQ/selection.irp.f +++ b/plugins/CAS_SD_ZMQ/selection.irp.f @@ -1208,6 +1208,8 @@ subroutine ZMQ_selection(N_in, pt2) provide nproc call new_parallel_job(zmq_to_qp_run_socket,"selection") call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator)) + call zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) + call zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) call create_selection_buffer(N, N*2, b) endif diff --git a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f index 6950129e..52dc024c 100644 --- a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f +++ b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f @@ -62,6 +62,8 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error) call new_parallel_job(zmq_to_qp_run_socket,'pt2') call zmq_put_psi(zmq_to_qp_run_socket,1) + call zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) + call zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) call zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator)) call create_selection_buffer(1, 1*2, b) diff --git a/plugins/Full_CI_ZMQ/zmq_selection.irp.f b/plugins/Full_CI_ZMQ/zmq_selection.irp.f index ee3c9c31..3e46496a 100644 --- a/plugins/Full_CI_ZMQ/zmq_selection.irp.f +++ b/plugins/Full_CI_ZMQ/zmq_selection.irp.f @@ -25,6 +25,8 @@ subroutine ZMQ_selection(N_in, pt2) call new_parallel_job(zmq_to_qp_run_socket,"selection") call zmq_put_psi(zmq_to_qp_run_socket,1) + call zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) + call zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) call zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator)) call create_selection_buffer(N, N*2, b) endif diff --git a/plugins/MRCC_Utils/davidson.irp.f b/plugins/MRCC_Utils/davidson.irp.f index 5014fcef..87615845 100644 --- a/plugins/MRCC_Utils/davidson.irp.f +++ b/plugins/MRCC_Utils/davidson.irp.f @@ -586,7 +586,6 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz double precision, intent(inout) :: u_in(dim_in,N_st_diag) double precision, intent(out) :: energies(N_st_diag) - integer :: sze integer :: iter integer :: i,j,k,l,m logical :: converged diff --git a/src/Davidson/diagonalization.irp.f b/src/Davidson/diagonalization.irp.f index b95cb946..5eb260e4 100644 --- a/src/Davidson/diagonalization.irp.f +++ b/src/Davidson/diagonalization.irp.f @@ -1,54 +1,3 @@ -subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit) - use bitmasks - implicit none - BEGIN_DOC - ! Davidson diagonalization. - ! - ! dets_in : bitmasks corresponding to determinants - ! - ! u_in : guess coefficients on the various states. Overwritten - ! on exit - ! - ! dim_in : leftmost dimension of u_in - ! - ! sze : Number of determinants - ! - ! N_st : Number of eigenstates - ! - ! iunit : Unit number for the I/O - ! - ! Initial guess vectors are not necessarily orthonormal - END_DOC - integer, intent(in) :: dim_in, sze, N_st, N_st_diag, Nint, iunit - integer(bit_kind), intent(in) :: dets_in(Nint,2,sze) - double precision, intent(inout) :: u_in(dim_in,N_st_diag) - double precision, intent(out) :: energies(N_st) - double precision, allocatable :: H_jj(:) - - double precision :: diag_h_mat_elem - integer :: i - ASSERT (N_st > 0) - ASSERT (sze > 0) - ASSERT (Nint > 0) - ASSERT (Nint == N_int) - PROVIDE mo_bielec_integrals_in_map - allocate(H_jj(sze)) - - !$OMP PARALLEL DEFAULT(NONE) & - !$OMP SHARED(sze,H_jj,dets_in,Nint) & - !$OMP PRIVATE(i) - !$OMP DO SCHEDULE(guided) - do i=1,sze - H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint) - enddo - !$OMP END DO - !$OMP END PARALLEL - - call davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit) - deallocate (H_jj) -end - - logical function det_inf(key1, key2, Nint) use bitmasks implicit none @@ -270,330 +219,3 @@ subroutine sort_dets_ab(key, idx, shortcut, N_key, Nint) end subroutine -subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag,Nint,iunit) - use bitmasks - implicit none - BEGIN_DOC - ! Davidson diagonalization with specific diagonal elements of the H matrix - ! - ! H_jj : specific diagonal H matrix elements to diagonalize de Davidson - ! - ! dets_in : bitmasks corresponding to determinants - ! - ! u_in : guess coefficients on the various states. Overwritten - ! on exit - ! - ! dim_in : leftmost dimension of u_in - ! - ! sze : Number of determinants - ! - ! N_st : Number of eigenstates - ! - ! N_st_diag : Number of states in which H is diagonalized - ! - ! iunit : Unit for the I/O - ! - ! Initial guess vectors are not necessarily orthonormal - END_DOC - integer, intent(in) :: dim_in, sze, N_st, N_st_diag, Nint - integer(bit_kind), intent(in) :: dets_in(Nint,2,sze) - double precision, intent(in) :: H_jj(sze) - integer, intent(in) :: iunit - double precision, intent(inout) :: u_in(dim_in,N_st_diag) - double precision, intent(out) :: energies(N_st_diag) - - integer :: iter - integer :: i,j,k,l,m - logical :: converged - - double precision, allocatable :: overlap(:,:) - double precision :: u_dot_v, u_dot_u - - integer, allocatable :: kl_pairs(:,:) - integer :: k_pairs, kl - - integer :: iter2 - double precision, allocatable :: W(:,:,:), U(:,:,:), R(:,:) - double precision, allocatable :: y(:,:,:,:), h(:,:,:,:), lambda(:) - double precision, allocatable :: c(:), H_small(:,:) - double precision :: diag_h_mat_elem - double precision, allocatable :: residual_norm(:) - character*(16384) :: write_buffer - double precision :: to_print(2,N_st) - double precision :: cpu, wall - include 'constants.include.F' - - - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, R, y, h, lambda - - if(store_full_H_mat) then - stop 'TODO : put S^2 in stor_full_H_mat' - endif - - if(store_full_H_mat.and.sze.le.n_det_max_stored)then - provide H_matrix_all_dets - endif - - PROVIDE nuclear_repulsion - - call write_time(iunit) - call wall_time(wall) - call cpu_time(cpu) - write(iunit,'(A)') '' - write(iunit,'(A)') 'Davidson Diagonalization' - write(iunit,'(A)') '------------------------' - write(iunit,'(A)') '' - call write_int(iunit,N_st,'Number of states') - call write_int(iunit,N_st_diag,'Number of states in diagonalization') - call write_int(iunit,sze,'Number of determinants') - write(iunit,'(A)') '' - write_buffer = '===== ' - do i=1,N_st - write_buffer = trim(write_buffer)//' ================ ================' - enddo - write(iunit,'(A)') trim(write_buffer) - write_buffer = ' Iter' - do i=1,N_st - write_buffer = trim(write_buffer)//' Energy Residual' - enddo - write(iunit,'(A)') trim(write_buffer) - write_buffer = '===== ' - do i=1,N_st - write_buffer = trim(write_buffer)//' ================ ================' - enddo - write(iunit,'(A)') trim(write_buffer) - - allocate( & - kl_pairs(2,N_st_diag*(N_st_diag+1)/2), & - W(sze,N_st_diag,davidson_sze_max), & - U(sze,N_st_diag,davidson_sze_max), & - R(sze,N_st_diag), & - h(N_st_diag,davidson_sze_max,N_st_diag,davidson_sze_max), & - y(N_st_diag,davidson_sze_max,N_st_diag,davidson_sze_max), & - residual_norm(N_st_diag), & - overlap(N_st_diag,N_st_diag), & - c(N_st_diag*davidson_sze_max), & - H_small(N_st_diag,N_st_diag), & - lambda(N_st_diag*davidson_sze_max)) - - ASSERT (N_st > 0) - ASSERT (N_st_diag >= N_st) - ASSERT (sze > 0) - ASSERT (Nint > 0) - ASSERT (Nint == N_int) - - ! Davidson iterations - ! =================== - - converged = .False. - - do k=1,N_st_diag - - if (k > N_st) then - do i=1,sze - double precision :: r1, r2 - call random_number(r1) - call random_number(r2) - u_in(i,k) = dsqrt(-2.d0*dlog(r1))*dcos(dtwo_pi*r2) - enddo - endif - - ! Gram-Schmidt - ! ------------ - call dgemv('T',sze,k-1,1.d0,u_in,size(u_in,1), & - u_in(1,k),1,0.d0,c,1) - call dgemv('N',sze,k-1,-1.d0,u_in,size(u_in,1), & - c,1,1.d0,u_in(1,k),1) - call normalize(u_in(1,k),sze) - enddo - - - - do while (.not.converged) - - do k=1,N_st_diag - do i=1,sze - U(i,k,1) = u_in(i,k) - enddo - enddo - - do iter=1,davidson_sze_max-1 - - ! Compute |W_k> = \sum_i |i> - ! ----------------------------------------- - - call H_u_0_nstates(W(1,1,iter),U(1,1,iter),H_jj,sze,dets_in,Nint,N_st_diag,sze) -! do k=1,N_st -! if(store_full_H_mat.and.sze.le.n_det_max_stored)then -! call H_u_0_stored(W(1,k,iter),U(1,k,iter),H_matrix_all_dets,sze) -! else -! call H_u_0(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint) -! endif -! enddo - - - ! Compute h_kl = = - ! ------------------------------------------- - - -! do l=1,N_st_diag -! do k=1,N_st_diag -! do iter2=1,iter-1 -! h(k,iter2,l,iter) = u_dot_v(U(1,k,iter2),W(1,l,iter),sze) -! h(k,iter,l,iter2) = h(k,iter2,l,iter) -! enddo -! enddo -! do k=1,l -! h(k,iter,l,iter) = u_dot_v(U(1,k,iter),W(1,l,iter),sze) -! h(l,iter,k,iter) = h(k,iter,l,iter) -! enddo -! enddo - - call dgemm('T','N', N_st_diag*iter, N_st_diag, sze, & - 1.d0, U, size(U,1), W(1,1,iter), size(W,1), & - 0.d0, h(1,1,1,iter), size(h,1)*size(h,2)) - - ! Diagonalize h - ! ------------- - call lapack_diag(lambda,y,h,N_st_diag*davidson_sze_max,N_st_diag*iter) - - ! Express eigenvectors of h in the determinant basis - ! -------------------------------------------------- - - do k=1,N_st_diag - do i=1,sze - U(i,k,iter+1) = 0.d0 - W(i,k,iter+1) = 0.d0 - enddo - enddo -! do k=1,N_st_diag -! do iter2=1,iter -! do l=1,N_st_diag -! do i=1,sze -! U(i,k,iter+1) = U(i,k,iter+1) + U(i,l,iter2)*y(l,iter2,k,1) -! W(i,k,iter+1) = W(i,k,iter+1) + W(i,l,iter2)*y(l,iter2,k,1) -! enddo -! enddo -! enddo -! enddo -! -! - call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, & - 1.d0, U, size(U,1), y, size(y,1)*size(y,2), 0.d0, U(1,1,iter+1), size(U,1)) - call dgemm('N','N',sze,N_st_diag,N_st_diag*iter, & - 1.d0, W, size(W,1), y, size(y,1)*size(y,2), 0.d0, W(1,1,iter+1), size(W,1)) - - - ! Compute residual vector - ! ----------------------- - - do k=1,N_st_diag - do i=1,sze - R(i,k) = lambda(k) * U(i,k,iter+1) - W(i,k,iter+1) - enddo - if (k <= N_st) then - residual_norm(k) = u_dot_u(R(1,k),sze) - to_print(1,k) = lambda(k) + nuclear_repulsion - to_print(2,k) = residual_norm(k) - endif - enddo - - write(iunit,'(1X,I3,1X,100(1X,F16.10,1X,E16.6))') iter, to_print(:,1:N_st) - call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged) - if (converged) then - exit - endif - - ! Davidson step - ! ------------- - - do k=1,N_st_diag - do i=1,sze - U(i,k,iter+1) = -1.d0/max(H_jj(i) - lambda(k),1.d-2) * R(i,k) - enddo - enddo - - ! Gram-Schmidt - ! ------------ - - do k=1,N_st_diag - -! do iter2=1,iter -! do l=1,N_st_diag -! c(1) = u_dot_v(U(1,k,iter+1),U(1,l,iter2),sze) -! do i=1,sze -! U(i,k,iter+1) = U(i,k,iter+1) - c(1) * U(i,l,iter2) -! enddo -! enddo -! enddo -! - call dgemv('T',sze,N_st_diag*iter,1.d0,U,size(U,1), & - U(1,k,iter+1),1,0.d0,c,1) - call dgemv('N',sze,N_st_diag*iter,-1.d0,U,size(U,1), & - c,1,1.d0,U(1,k,iter+1),1) -! -! do l=1,k-1 -! c(1) = u_dot_v(U(1,k,iter+1),U(1,l,iter+1),sze) -! do i=1,sze -! U(i,k,iter+1) = U(i,k,iter+1) - c(1) * U(i,l,iter+1) -! enddo -! enddo -! - call dgemv('T',sze,k-1,1.d0,U(1,1,iter+1),size(U,1), & - U(1,k,iter+1),1,0.d0,c,1) - call dgemv('N',sze,k-1,-1.d0,U(1,1,iter+1),size(U,1), & - c,1,1.d0,U(1,k,iter+1),1) - - call normalize( U(1,k,iter+1), sze ) - enddo - - enddo - - if (.not.converged) then - iter = davidson_sze_max-1 - endif - - ! Re-contract to u_in - ! ----------- - - do k=1,N_st_diag - energies(k) = lambda(k) - do i=1,sze - u_in(i,k) = 0.d0 - enddo - enddo -! do k=1,N_st_diag -! do i=1,sze -! do iter2=1,iter -! do l=1,N_st_diag -! u_in(i,k) += U(i,l,iter2)*y(l,iter2,k,1) -! enddo -! enddo -! enddo -! enddo - - call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, 1.d0, & - U, size(U,1), y, N_st_diag*davidson_sze_max, & - 0.d0, u_in, size(u_in,1)) - - enddo - - write_buffer = '===== ' - do i=1,N_st - write_buffer = trim(write_buffer)//' ================ ================' - enddo - write(iunit,'(A)') trim(write_buffer) - write(iunit,'(A)') '' - call write_time(iunit) - - deallocate ( & - kl_pairs, & - W, residual_norm, & - U, overlap, & - R, c, & - h, & - y, & - lambda & - ) -end - diff --git a/src/Determinants/H_apply_zmq.template.f b/src/Determinants/H_apply_zmq.template.f index 87347c75..51efb1b2 100644 --- a/src/Determinants/H_apply_zmq.template.f +++ b/src/Determinants/H_apply_zmq.template.f @@ -34,6 +34,8 @@ subroutine $subroutine($params_main) zmq_socket_pair = new_zmq_pair_socket(.True.) call zmq_put_psi(zmq_to_qp_run_socket,1) + call zmq_put_N_det_generators(zmq_to_qp_run_socket, worker_id) + call zmq_put_N_det_selectors(zmq_to_qp_run_socket, worker_id) call zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',energy,size(energy)) do i_generator=1,N_det_generators diff --git a/src/Selectors_Utils/zmq.irp.f b/src/Determinants/zmq.irp.f similarity index 95% rename from src/Selectors_Utils/zmq.irp.f rename to src/Determinants/zmq.irp.f index 5648da67..b2c1d4e7 100644 --- a/src/Selectors_Utils/zmq.irp.f +++ b/src/Determinants/zmq.irp.f @@ -13,8 +13,6 @@ subroutine zmq_put_psi(zmq_to_qp_run_socket,worker_id) call zmq_put_psi_det_size(zmq_to_qp_run_socket, worker_id) call zmq_put_psi_det(zmq_to_qp_run_socket, worker_id) call zmq_put_psi_coef(zmq_to_qp_run_socket, worker_id) - call zmq_put_N_det_generators(zmq_to_qp_run_socket, worker_id) - call zmq_put_N_det_selectors(zmq_to_qp_run_socket, worker_id) end @@ -93,8 +91,6 @@ SUBST [ X ] N_states ;; N_det ;; psi_det_size ;; -N_det_generators ;; -N_det_selectors ;; END_TEMPLATE @@ -184,12 +180,6 @@ subroutine zmq_get_psi(zmq_to_qp_run_socket, worker_id) call zmq_get_psi_coef(zmq_to_qp_run_socket, worker_id) TOUCH psi_det psi_coef - call zmq_get_N_det_generators(zmq_to_qp_run_socket, worker_id) - TOUCH N_det_generators - - call zmq_get_N_det_selectors(zmq_to_qp_run_socket, worker_id) - TOUCH N_det_selectors - end diff --git a/tests/bats/fci.bats b/tests/bats/fci.bats index 7a7bb09f..2ddb6500 100644 --- a/tests/bats/fci.bats +++ b/tests/bats/fci.bats @@ -49,7 +49,7 @@ function run_FCI_ZMQ() { @test "FCI-ZMQ H2O cc-pVDZ" { - run_FCI_ZMQ h2o.ezfio 2000 -76.1250552686394 -76.1258817228809 + run_FCI_ZMQ h2o.ezfio 2000 -76.1255113765945 -76.12588757 }