diff --git a/plugins/DavidsonDressed/diagonalize_CI.irp.f b/plugins/DavidsonDressed/diagonalize_CI.irp.f index ddea2950..9940ee86 100644 --- a/plugins/DavidsonDressed/diagonalize_CI.irp.f +++ b/plugins/DavidsonDressed/diagonalize_CI.irp.f @@ -63,9 +63,6 @@ END_PROVIDER call davidson_diag_HS2(psi_det,CI_eigenvectors_dressed, CI_eigenvectors_s2_dressed,& size(CI_eigenvectors_dressed,1), CI_electronic_energy_dressed,& N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1) -! call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,& -! N_states_diag,size(CI_eigenvectors_dressed,1)) - else if (diag_algorithm == "Lapack") then @@ -159,6 +156,7 @@ subroutine diagonalize_CI_dressed ! eigenstates of the CI matrix END_DOC integer :: i,j + PROVIDE delta_ij do j=1,N_states do i=1,N_det psi_coef(i,j) = CI_eigenvectors_dressed(i,j) diff --git a/plugins/Full_CI_ZMQ/fci_zmq.irp.f b/plugins/Full_CI_ZMQ/fci_zmq.irp.f index 933056d4..91adeea0 100644 --- a/plugins/Full_CI_ZMQ/fci_zmq.irp.f +++ b/plugins/Full_CI_ZMQ/fci_zmq.irp.f @@ -10,20 +10,19 @@ program fci_zmq double precision :: hf_energy_ref logical :: has - double precision :: relative_error, absolute_error + double precision :: relative_error integer :: N_states_p character*(512) :: fmt relative_error=PT2_relative_error - absolute_error=PT2_absolute_error pt2 = -huge(1.e0) threshold_davidson_in = threshold_davidson threshold_davidson = threshold_davidson_in * 100.d0 SOFT_TOUCH threshold_davidson -! call diagonalize_CI -! call save_wavefunction + call diagonalize_CI + call save_wavefunction call ezfio_has_hartree_fock_energy(has) if (has) then @@ -72,7 +71,7 @@ program fci_zmq threshold_selectors = 1.d0 threshold_generators = 1.d0 SOFT_TOUCH threshold_selectors threshold_generators - call ZMQ_pt2(CI_energy, pt2,relative_error,absolute_error,error) ! Stochastic PT2 + call ZMQ_pt2(CI_energy, pt2,relative_error,error) ! Stochastic PT2 threshold_selectors = threshold_selectors_save threshold_generators = threshold_generators_save SOFT_TOUCH threshold_selectors threshold_generators @@ -184,7 +183,7 @@ program fci_zmq threshold_selectors = 1.d0 threshold_generators = 1d0 SOFT_TOUCH threshold_selectors threshold_generators - call ZMQ_pt2(CI_energy, pt2,relative_error,absolute_error,error) ! Stochastic PT2 + call ZMQ_pt2(CI_energy, pt2,relative_error,error) ! Stochastic PT2 threshold_selectors = threshold_selectors_save threshold_generators = threshold_generators_save SOFT_TOUCH threshold_selectors threshold_generators diff --git a/plugins/Full_CI_ZMQ/fci_zmq_nos.irp.f b/plugins/Full_CI_ZMQ/fci_zmq_nos.irp.f deleted file mode 100644 index 01405ef8..00000000 --- a/plugins/Full_CI_ZMQ/fci_zmq_nos.irp.f +++ /dev/null @@ -1,246 +0,0 @@ -program fci_zmq - implicit none - integer :: i,j,k - double precision, allocatable :: pt2(:) - integer :: degree - integer :: n_det_before, to_select - double precision :: threshold_davidson_in - - allocate (pt2(N_states)) - - double precision :: hf_energy_ref - logical :: has - double precision :: relative_error, absolute_error - integer :: N_states_p - character*(512) :: fmt - - relative_error=PT2_relative_error - absolute_error=PT2_absolute_error - - pt2 = -huge(1.e0) - threshold_davidson_in = threshold_davidson - threshold_davidson = threshold_davidson_in * 100.d0 - SOFT_TOUCH threshold_davidson - - call diagonalize_CI - call save_wavefunction - - call ezfio_has_hartree_fock_energy(has) - if (has) then - call ezfio_get_hartree_fock_energy(hf_energy_ref) - else - hf_energy_ref = ref_bitmask_energy - endif - - if (N_det > N_det_max) then - psi_det = psi_det_sorted - psi_coef = psi_coef_sorted - N_det = N_det_max - soft_touch N_det psi_det psi_coef - call diagonalize_CI - call save_wavefunction - N_states_p = min(N_det,N_states) - endif - - n_det_before = 0 - - character*(8) :: pt2_string - double precision :: correlation_energy_ratio - double precision :: threshold_selectors_save, threshold_generators_save - threshold_selectors_save = threshold_selectors - threshold_generators_save = threshold_generators - double precision :: error(N_states) - - correlation_energy_ratio = 0.d0 - - if (.True.) then ! Avoid pre-calculation of CI_energy - do while ( & - (N_det < N_det_max) .and. & - (maxval(abs(pt2(1:N_states))) > pt2_max) .and. & - (correlation_energy_ratio <= correlation_energy_ratio_max) & - ) - write(*,'(A)') '--------------------------------------------------------------------------------' - - - if (do_pt2) then - pt2_string = ' ' - pt2 = 0.d0 - threshold_selectors = 1.d0 - threshold_generators = 1d0 - SOFT_TOUCH threshold_selectors threshold_generators - call ZMQ_pt2(CI_energy, pt2,relative_error,absolute_error,error) ! Stochastic PT2 - threshold_selectors = threshold_selectors_save - threshold_generators = threshold_generators_save - SOFT_TOUCH threshold_selectors threshold_generators - else - pt2_string = '(approx)' - endif - - - correlation_energy_ratio = (CI_energy(1) - hf_energy_ref) / & - (CI_energy(1) + pt2(1) - hf_energy_ref) - correlation_energy_ratio = min(1.d0,correlation_energy_ratio) - - N_states_p = min(N_det,N_states) - - print *, '' - print '(A,I12)', 'Summary at N_det = ', N_det - print '(A)', '-----------------------------------' - print *, '' - call write_double(6,correlation_energy_ratio, 'Correlation ratio') - print *, '' - - write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' - write(*,fmt) - write(fmt,*) '(12X,', N_states_p, '(6X,A7,1X,I6,10X))' - write(*,fmt) ('State',k, k=1,N_states_p) - write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' - write(*,fmt) - write(fmt,*) '(A12,', N_states_p, '(1X,F14.8,15X))' - write(*,fmt) '# E ', CI_energy(1:N_states_p) - if (N_states_p > 1) then - write(*,fmt) '# Excit. (au)', CI_energy(1:N_states_p)-CI_energy(1) - write(*,fmt) '# Excit. (eV)', (CI_energy(1:N_states_p)-CI_energy(1))*27.211396641308d0 - endif - write(fmt,*) '(A12,', 2*N_states_p, '(1X,F14.8))' - write(*,fmt) '# PT2'//pt2_string, (pt2(k), error(k), k=1,N_states_p) - write(*,'(A)') '#' - write(*,fmt) '# E+PT2 ', (CI_energy(k)+pt2(k),error(k), k=1,N_states_p) - if (N_states_p > 1) then - write(*,fmt) '# Excit. (au)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1)), & - dsqrt(error(k)*error(k)+error(1)*error(1)), k=1,N_states_p) - write(*,fmt) '# Excit. (eV)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1))*27.211396641308d0, & - dsqrt(error(k)*error(k)+error(1)*error(1))*27.211396641308d0, k=1,N_states_p) - endif - write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' - write(*,fmt) - print *, '' - - print *, 'N_det = ', N_det - print *, 'N_states = ', N_states - print*, 'correlation_ratio = ', correlation_energy_ratio - - do k=1, N_states_p - print*,'State ',k - print *, 'PT2 = ', pt2(k) - print *, 'E = ', CI_energy(k) - print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k), ' +/- ', error(k) - enddo - - print *, '-----' - if(N_states.gt.1)then - print *, 'Variational Energy difference (au | eV)' - do i=2, N_states_p - print*,'Delta E = ', (CI_energy(i) - CI_energy(1)), & - (CI_energy(i) - CI_energy(1)) * 27.211396641308d0 - enddo - print *, '-----' - print*, 'Variational + perturbative Energy difference (au | eV)' - do i=2, N_states_p - print*,'Delta E = ', (CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))), & - (CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))) * 27.211396641308d0 - enddo - endif - call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1)) - call dump_fci_iterations_value(N_det,CI_energy,pt2) - - n_det_before = N_det - if (s2_eig) then - to_select = N_det/2+1 - to_select = max(N_det/2+1, to_select) - to_select = min(to_select, N_det_max-n_det_before) - else - to_select = N_det - to_select = max(N_det, to_select) - to_select = min(to_select, N_det_max-n_det_before) - endif - call save_natural_mos - call map_deinit(mo_integrals_map) - FREE mo_integrals_map - PROVIDE mo_integrals_map - call four_index_transform_block(ao_integrals_map,mo_integrals_map, & - mo_coef, size(mo_coef,1), & - 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, & - 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num) - - call ZMQ_selection(to_select, pt2) - - PROVIDE psi_coef - PROVIDE psi_det - PROVIDE psi_det_sorted - - if (N_det >= N_det_max) then - threshold_davidson = threshold_davidson_in - end if - call diagonalize_CI - call save_wavefunction - call ezfio_set_full_ci_zmq_energy(CI_energy(1)) - enddo - endif - - if (N_det < N_det_max) then - threshold_davidson = threshold_davidson_in - call diagonalize_CI - call save_wavefunction - call ezfio_set_full_ci_zmq_energy(CI_energy(1)) - call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1)) - endif - - if (do_pt2) then - pt2 = 0.d0 - threshold_selectors = 1.d0 - threshold_generators = 1d0 - SOFT_TOUCH threshold_selectors threshold_generators - call ZMQ_pt2(CI_energy, pt2,relative_error,absolute_error,error) ! Stochastic PT2 - threshold_selectors = threshold_selectors_save - threshold_generators = threshold_generators_save - SOFT_TOUCH threshold_selectors threshold_generators - call ezfio_set_full_ci_zmq_energy(CI_energy(1)) - call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1)) - endif - print *, 'N_det = ', N_det - print *, 'N_states = ', N_states - print*, 'correlation_ratio = ', correlation_energy_ratio - - - call dump_fci_iterations_value(N_det,CI_energy,pt2) - - print *, '' - print '(A,I12)', 'Summary at N_det = ', N_det - print '(A)', '-----------------------------------' - print *, '' - call write_double(6,correlation_energy_ratio, 'Correlation ratio') - print *, '' - - - N_states_p = min(N_det,N_states) - print *, '' - write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' - write(*,fmt) - write(fmt,*) '(12X,', N_states_p, '(6X,A7,1X,I6,10X))' - write(*,fmt) ('State',k, k=1,N_states_p) - write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' - write(*,fmt) - write(fmt,*) '(A12,', N_states_p, '(1X,F14.8,15X))' - write(*,fmt) '# E ', CI_energy(1:N_states_p) - if (N_states_p > 1) then - write(*,fmt) '# Excit. (au)', CI_energy(1:N_states_p)-CI_energy(1) - write(*,fmt) '# Excit. (eV)', (CI_energy(1:N_states_p)-CI_energy(1))*27.211396641308d0 - endif - write(fmt,*) '(A12,', 2*N_states_p, '(1X,F14.8))' - write(*,fmt) '# PT2'//pt2_string, (pt2(k), error(k), k=1,N_states_p) - write(*,'(A)') '#' - write(*,fmt) '# E+PT2 ', (CI_energy(k)+pt2(k),error(k), k=1,N_states_p) - if (N_states_p > 1) then - write(*,fmt) '# Excit. (au)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1)), & - dsqrt(error(k)*error(k)+error(1)*error(1)), k=1,N_states_p) - write(*,fmt) '# Excit. (eV)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1))*27.211396641308d0, & - dsqrt(error(k)*error(k)+error(1)*error(1))*27.211396641308d0, k=1,N_states_p) - endif - write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' - write(*,fmt) - print *, '' - - - -end diff --git a/plugins/Full_CI_ZMQ/pt2_stoch.irp.f b/plugins/Full_CI_ZMQ/pt2_stoch.irp.f index 83146fb0..e29fe3dc 100644 --- a/plugins/Full_CI_ZMQ/pt2_stoch.irp.f +++ b/plugins/Full_CI_ZMQ/pt2_stoch.irp.f @@ -12,30 +12,30 @@ subroutine run integer :: i,j,k logical, external :: detEq - double precision, allocatable :: pt2(:) + double precision :: pt2(N_states) integer :: degree integer :: n_det_before, to_select double precision :: threshold_davidson_in - - double precision :: E_CI_before, relative_error, absolute_error, eqt - - allocate (pt2(N_states)) + + double precision :: E_CI_before(N_states), relative_error, error(N_states) + pt2(:) = 0.d0 - E_CI_before = psi_energy(1) + nuclear_repulsion + E_CI_before(:) = psi_energy(:) + nuclear_repulsion threshold_selectors = 1.d0 - threshold_generators = 1.d0 + threshold_generators = 1.d0 relative_error=PT2_relative_error - absolute_error=PT2_absolute_error - - call ZMQ_pt2(E_CI_before, pt2, relative_error, absolute_error, eqt) - print *, 'Final step' - print *, 'N_det = ', N_det - print *, 'PT2 = ', pt2 - print *, 'E = ', E_CI_before - print *, 'E+PT2 = ', E_CI_before+pt2, ' +/- ', eqt - print *, '-----' - call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before+pt2(1)) + + call ZMQ_pt2(E_CI_before, pt2, relative_error, error) + do k=1,N_states + print *, 'State ', k + print *, 'N_det = ', N_det + print *, 'PT2 = ', pt2 + print *, 'E = ', E_CI_before(k) + print *, 'E+PT2 = ', E_CI_before(k)+pt2(k), ' +/- ', error(k) + print *, '-----' + enddo + call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1)) end diff --git a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f index 73850950..f12eb719 100644 --- a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f +++ b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f @@ -6,27 +6,34 @@ BEGIN_PROVIDER [ integer, pt2_stoch_istate ] pt2_stoch_istate = 1 END_PROVIDER - BEGIN_PROVIDER [ integer, pt2_N_teeth ] &BEGIN_PROVIDER [ integer, pt2_minDetInFirstTeeth ] &BEGIN_PROVIDER [ integer, pt2_n_tasks_max ] &BEGIN_PROVIDER [ integer, pt2_F, (N_det_generators) ] implicit none logical, external :: testTeethBuilding - pt2_F(:) = 1 - !pt2_F(:N_det_generators/1000*0+50) = 1 - pt2_n_tasks_max = 16 ! N_det_generators/100 + 1 + integer :: i + integer :: e + e = elec_num - n_core_orb * 2 + pt2_n_tasks_max = 1+min((e*(e-1))/2, int(dsqrt(dble(N_det_selectors)))/10) + do i=1,N_det_generators + if (maxval(dabs(psi_coef_sorted_gen(i,1:N_states))) > 0.001d0) then + pt2_F(i) = pt2_n_tasks_max + else + pt2_F(i) = 1 + endif + enddo if(N_det_generators < 1024) then pt2_minDetInFirstTeeth = 1 pt2_N_teeth = 1 else - do pt2_N_teeth=32,1,-1 - pt2_minDetInFirstTeeth = min(5, N_det_generators) + pt2_minDetInFirstTeeth = min(5, N_det_generators) + do pt2_N_teeth=100,2,-1 if(testTeethBuilding(pt2_minDetInFirstTeeth, pt2_N_teeth)) exit end do end if - print *, pt2_N_teeth + call write_int(6,pt2_N_teeth,'Number of comb teeth') END_PROVIDER @@ -41,25 +48,39 @@ logical function testTeethBuilding(minF, N) allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators)) - tilde_cW(0) = 0d0 do i=1,N_det_generators - tilde_w(i) = psi_coef_generators(i,pt2_stoch_istate)**2 + tilde_w(i) = psi_coef_sorted_gen(i,pt2_stoch_istate)**2 !+ 1.d-20 + enddo + + double precision :: norm + norm = 0.d0 + do i=N_det_generators,1,-1 + norm += tilde_w(i) + enddo + + tilde_w(:) = tilde_w(:) / norm + + tilde_cW(0) = -1.d0 + do i=1,N_det_generators tilde_cW(i) = tilde_cW(i-1) + tilde_w(i) enddo - tilde_cW(N_det_generators) = 1d0 - + tilde_cW(:) = tilde_cW(:) + 1.d0 + n0 = 0 + testTeethBuilding = .false. do u0 = tilde_cW(n0) r = tilde_cW(n0 + minF) Wt = (1d0 - u0) / dble(N) + if (dabs(Wt) <= 1.d-3) then + return + endif if(Wt >= r - u0) then testTeethBuilding = .true. return end if n0 += 1 if(N_det_generators - n0 < minF * N) then - testTeethBuilding = .false. return end if end do @@ -68,20 +89,19 @@ end function -subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error) +subroutine ZMQ_pt2(E, pt2,relative_error, error) use f77_zmq use selection_types implicit none - character(len=64000) :: task integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull integer, external :: omp_get_thread_num - double precision, intent(in) :: relative_error, absolute_error, E(N_states) + double precision, intent(in) :: relative_error, E(N_states) double precision, intent(out) :: pt2(N_states),error(N_states) - integer :: i, j, k + integer :: i double precision, external :: omp_get_wtime double precision :: state_average_weight_save(N_states), w(N_states) @@ -138,17 +158,39 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error) endif + integer, external :: add_task_to_taskserver - - + character(100000) :: task + + integer :: j,k,ipos + + ipos=0 do i=1,N_det_generators - do j=1,pt2_F(i) !!!!!!!!!!!! - write(task(1:20),'(I9,1X,I9''|'')') j, pt2_J(i) - if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:20))) == -1) then - stop 'Unable to add task to task server' + if (pt2_F(i) > 1) then + ipos += 1 + endif + enddo + call write_int(6,ipos,'Number of fragmented tasks') + + ipos=1 + + do i= 1, N_det_generators + do j=1,pt2_F(pt2_J(i)) + write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, pt2_J(i) + ipos += 20 + if (ipos > 100000-20) then + if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then + stop 'Unable to add task to task server' + endif + ipos=1 endif end do - end do + enddo + if (ipos > 1) then + if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then + stop 'Unable to add task to task server' + endif + endif integer, external :: zmq_set_running if (zmq_set_running(zmq_to_qp_run_socket) == -1) then @@ -166,11 +208,13 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error) nproc_target = min(nproc_target,nproc) endif + call omp_set_nested(.true.) + !$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc_target+1) & !$OMP PRIVATE(i) i = omp_get_thread_num() if (i==0) then - call pt2_collector(zmq_socket_pull, E(pt2_stoch_istate),relative_error, absolute_error, w, error) + call pt2_collector(zmq_socket_pull, E(pt2_stoch_istate),relative_error, w, error) pt2(pt2_stoch_istate) = w(pt2_stoch_istate) else call pt2_slave_inproc(i) @@ -181,7 +225,9 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error) print *, '========== ================= ================= =================' enddo - FREE pt2_stoch_istate +! call omp_set_nested(.false.) + + FREE pt2_stoch_istate state_average_weight(:) = state_average_weight_save(:) TOUCH state_average_weight endif @@ -200,7 +246,7 @@ subroutine pt2_slave_inproc(i) end -subroutine pt2_collector(zmq_socket_pull, E, relative_error, absolute_error, pt2, error) +subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error) use f77_zmq use selection_types use bitmasks @@ -208,7 +254,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, absolute_error, pt2 integer(ZMQ_PTR), intent(in) :: zmq_socket_pull - double precision, intent(in) :: relative_error, absolute_error, E + double precision, intent(in) :: relative_error, E double precision, intent(out) :: pt2(N_states), error(N_states) @@ -216,6 +262,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, absolute_error, pt2 integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket integer(ZMQ_PTR) :: zmq_to_qp_run_socket integer, external :: zmq_delete_tasks + integer, external :: zmq_abort integer, external :: pt2_find_sample integer :: more, n, i, p, c, t, n_tasks, U @@ -235,6 +282,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, absolute_error, pt2 allocate(eI(N_states, N_det_generators), eI_task(N_states, pt2_n_tasks_max)) allocate(S(pt2_N_teeth+1), S2(pt2_N_teeth+1)) + pt2(:) = -huge(1.) S(:) = 0d0 S2(:) = 0d0 n = 1 @@ -254,10 +302,12 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, absolute_error, pt2 do while(d(U+1)) U += 1 end do + + ! Deterministic part do while(t <= pt2_N_teeth) if(U >= pt2_n_0(t+1)) then t=t+1 - E0 = E + E0 = 0.d0 do i=pt2_n_0(t),1,-1 E0 += eI(pt2_stoch_istate, i) end do @@ -266,8 +316,9 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, absolute_error, pt2 end if end do + ! Add Stochastic part c = pt2_R(n) - if(c /= 0) then + if(c > 0) then x = 0d0 do p=pt2_N_teeth, 1, -1 v = pt2_u_0 + pt2_W_T * (pt2_u(c) + dble(p-1)) @@ -276,13 +327,26 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, absolute_error, pt2 S(p) += x S2(p) += x**2 end do - avg = S(t) / dble(c) - eqt = (S2(t) / c) - (S(t)/c)**2 - eqt = sqrt(eqt / dble(c-1+1)) - pt2(pt2_stoch_istate) = E0-E+avg - error(pt2_stoch_istate) = eqt + avg = E0 + S(t) / dble(c) + pt2(pt2_stoch_istate) = avg + ! 1/(N-1.5) : see Brugger, The American Statistician (23) 4 p. 32 (1969) + if(c > 2) then + eqt = dabs((S2(t) / c) - (S(t)/c)**2) ! dabs for numerical stability + eqt = sqrt(eqt / (dble(c) - 1.5d0)) + error(pt2_stoch_istate) = eqt + if(mod(c,10)==0 .or. n==N_det_generators) then + print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', c, avg+E, eqt, time-time0, '' + if( dabs(error(pt2_stoch_istate) / pt2(pt2_stoch_istate)) < relative_error) then + if (zmq_abort(zmq_to_qp_run_socket) == -1) then + call sleep(10) + if (zmq_abort(zmq_to_qp_run_socket) == -1) then + print *, irp_here, ': Error in sending abort signal (2)' + endif + endif + endif + endif + endif time = omp_get_wtime() - if(mod(c,10)==1 .or. n==N_det_generators) print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', c, avg+E0, eqt, time-time0, '' end if n += 1 else if(more == 0) then @@ -318,8 +382,13 @@ integer function pt2_find_sample(v, w) r = i end if end do - - pt2_find_sample = r + i = r + do r=i+1,N_det_generators + if (w(r) /= w(i)) then + exit + endif + enddo + pt2_find_sample = r-1 end function @@ -343,11 +412,18 @@ end function d(i) = .true. pt2_J(i) = i end do - call random_seed(put=(/3211,64,6566,321,65,321,654,65,321,6321,654,65,321,621,654,65,321,65,654,65,321,65/)) - call RANDOM_NUMBER(pt2_u) - call RANDOM_NUMBER(pt2_u) - + integer :: m + integer, allocatable :: seed(:) + call random_seed(size=m) + allocate(seed(m)) + do i=1,m + seed(i) = i + enddo + call random_seed(put=seed) + deallocate(seed) + + call RANDOM_NUMBER(pt2_u) U = 0 @@ -400,9 +476,22 @@ END_PROVIDER tilde_cW(0) = 0d0 do i=1,N_det_generators - tilde_w(i) = psi_coef_generators(i,pt2_stoch_istate)**2 + tilde_w(i) = psi_coef_sorted_gen(i,pt2_stoch_istate)**2 !+ 1.d-20 + enddo + + double precision :: norm + norm = 0.d0 + do i=N_det_generators,1,-1 + norm += tilde_w(i) + enddo + + tilde_w(:) = tilde_w(:) / norm + + tilde_cW(0) = -1.d0 + do i=1,N_det_generators tilde_cW(i) = tilde_cW(i-1) + tilde_w(i) enddo + tilde_cW(:) = tilde_cW(:) + 1.d0 pt2_n_0(1) = 0 do @@ -429,6 +518,10 @@ END_PROVIDER pt2_w(:pt2_n_0(1)) = tilde_w(:pt2_n_0(1)) do t=1, pt2_N_teeth tooth_width = tilde_cW(pt2_n_0(t+1)) - tilde_cW(pt2_n_0(t)) + if (tooth_width == 0.d0) then + tooth_width = sum(tilde_w(pt2_n_0(t):pt2_n_0(t+1))) + endif + ASSERT(tooth_width > 0.d0) do i=pt2_n_0(t)+1, pt2_n_0(t+1) pt2_w(i) = tilde_w(i) * pt2_W_T / tooth_width end do diff --git a/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f b/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f index 6d8b6a8c..2be0bd88 100644 --- a/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f +++ b/plugins/Full_CI_ZMQ/run_pt2_slave.irp.f @@ -43,10 +43,11 @@ subroutine run_pt2_slave(thread,iproc,energy) call create_selection_buffer(0, 0, buf) done = .False. + n_tasks = 1 do while (.not.done) - n_tasks = max(1,n_tasks) - n_tasks = min(n_tasks,pt2_n_tasks_max) +! n_tasks = max(1,n_tasks) +! n_tasks = min(pt2_n_tasks_max,n_tasks) integer, external :: get_tasks_from_taskserver if (get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task, n_tasks) == -1) then @@ -61,13 +62,17 @@ subroutine run_pt2_slave(thread,iproc,energy) enddo double precision :: time0, time1 - call wall_time(time0) +! call wall_time(time0) do k=1,n_tasks pt2(:,k) = 0.d0 buf%cur = 0 +!double precision :: time2 +!call wall_time(time2) call select_connected(i_generator(k),energy,pt2(1,k),buf,subset(k),pt2_F(i_generator(k))) +!call wall_time(time1) +!print *, i_generator(1), time1-time2, n_tasks, pt2_F(i_generator(1)) enddo - call wall_time(time1) +! call wall_time(time1) integer, external :: tasks_done_to_taskserver if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then @@ -75,9 +80,8 @@ subroutine run_pt2_slave(thread,iproc,energy) endif call push_pt2_results(zmq_socket_push, i_generator, pt2, task_id, n_tasks) - ! Try to adjust n_tasks around 1 second per job - n_tasks = min(n_tasks,int( 1.d0*dble(n_tasks) / (time1 - time0 + 1.d-9)))+1 -! n_tasks = n_tasks+1 + ! Try to adjust n_tasks around nproc seconds per job +! n_tasks = min(2*n_tasks,int( dble(n_tasks * nproc) / (time1 - time0 + 1.d0))) end do integer, external :: disconnect_from_taskserver diff --git a/plugins/Full_CI_ZMQ/run_selection_slave.irp.f b/plugins/Full_CI_ZMQ/run_selection_slave.irp.f index af5e4de0..cdf83dff 100644 --- a/plugins/Full_CI_ZMQ/run_selection_slave.irp.f +++ b/plugins/Full_CI_ZMQ/run_selection_slave.irp.f @@ -1,122 +1,4 @@ subroutine run_selection_slave(thread,iproc,energy) - implicit none - integer, intent(in) :: thread, iproc - double precision, intent(in) :: energy(N_states_diag) - call run_selection_slave_new(thread,iproc,energy) -end - -subroutine run_selection_slave_new(thread,iproc,energy) - use f77_zmq - use selection_types - implicit none - - integer, intent(in) :: thread, iproc - double precision, intent(in) :: energy(N_states_diag) - integer :: rc, i, N - logical :: buffer_ready - - integer :: worker_id, ltask - character*(512), allocatable :: task(:) - integer, allocatable :: task_id(:) - - integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - - integer(ZMQ_PTR), external :: new_zmq_push_socket - integer(ZMQ_PTR) :: zmq_socket_push - - type(selection_buffer) :: buf, buf2 - logical :: done - - double precision,allocatable :: pt2(:,:) - integer :: n_tasks, k, n_tasks_max - integer, allocatable :: i_generator(:), subset(:) - - PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique - PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order - PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns - PROVIDE psi_bilinear_matrix_transp_order - - buffer_ready = .False. - n_tasks_max = N_det_generators/100+1 - allocate(task_id(n_tasks_max), task(n_tasks_max)) - allocate(pt2(N_states,n_tasks_max), i_generator(n_tasks_max), subset(n_tasks_max)) - - zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() - - integer, external :: connect_to_taskserver - if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then - call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) - return - endif - - zmq_socket_push = new_zmq_push_socket(thread) - - buf%N = 0 - n_tasks = 1 - call create_selection_buffer(0, 0, buf) - done = .False. - do while (.not.done) - - n_tasks = max(1,n_tasks) - n_tasks = min(n_tasks,n_tasks_max) - - integer, external :: get_tasks_from_taskserver - if (get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task, n_tasks) == -1) then - exit - endif - done = task_id(n_tasks) == 0 - if (done) n_tasks = n_tasks-1 - if (n_tasks == 0) exit - - do k=1,n_tasks - read (task(k),*) subset(k), i_generator(k), N - enddo - - if(buf%N == 0) then - ! Only first time - call create_selection_buffer(N, N*2, buf) - call create_selection_buffer(N, N*2, buf2) - buffer_ready = .True. - endif - - double precision :: time0, time1 - call wall_time(time0) - do k=1,n_tasks - pt2(:,k) = 0.d0 - buf%cur = 0 - call select_connected(i_generator(k),energy,pt2(1,k),buf,subset(k)) - enddo - call wall_time(time1) - - integer, external :: tasks_done_to_taskserver - if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then - done = .true. - endif - call sort_selection_buffer(buf) - call merge_selection_buffers(buf,buf2) - call push_selection_results(zmq_socket_push, pt2, buf, task_id, n_tasks) - buf%mini = buf2%mini - pt2(:,:) = 0d0 - buf%cur = 0 - -! ! Try to adjust n_tasks around 5 second per job -! n_tasks = min(n_tasks,int( 5.d0 * dble(n_tasks) / (time1 - time0 + 1.d-9)))+1 - n_tasks = n_tasks+1 - end do - - integer, external :: disconnect_from_taskserver - if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then - continue - endif - - call end_zmq_push_socket(zmq_socket_push,thread) - call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) - call delete_selection_buffer(buf) - -end - -subroutine run_selection_slave_old(thread,iproc,energy) use f77_zmq use selection_types implicit none @@ -177,7 +59,7 @@ subroutine run_selection_slave_old(thread,iproc,energy) else ASSERT (N == buf%N) end if - call select_connected(i_generator,energy,pt2,buf,subset,fragment_count) + call select_connected(i_generator,energy,pt2,buf,subset,pt2_F(i_generator)) endif integer, external :: task_done_to_taskserver diff --git a/plugins/Full_CI_ZMQ/selection.irp.f b/plugins/Full_CI_ZMQ/selection.irp.f index de6bd9f5..2f7c239f 100644 --- a/plugins/Full_CI_ZMQ/selection.irp.f +++ b/plugins/Full_CI_ZMQ/selection.irp.f @@ -1,14 +1,5 @@ use bitmasks -BEGIN_PROVIDER [ integer, fragment_count ] - implicit none - BEGIN_DOC - ! Number of fragments for the deterministic part - END_DOC - fragment_count = (elec_alpha_num-n_core_orb)**2 -END_PROVIDER - - subroutine assert(cond, msg) character(*), intent(in) :: msg logical, intent(in) :: cond @@ -298,8 +289,6 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d integer(bit_kind), allocatable:: preinteresting_det(:,:,:) allocate (preinteresting_det(N_int,2,N_det)) - !PROVIDE fragment_count - monoAdo = .true. monoBdo = .true. @@ -319,7 +308,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) - integer :: l_a, nmax + integer :: l_a, nmax, idx integer, allocatable :: indices(:), exc_degree(:), iorder(:) allocate (indices(N_det), & exc_degree(max(N_det_alpha_unique,N_det_beta_unique))) @@ -342,7 +331,9 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d do l_a=psi_bilinear_matrix_columns_loc(j), psi_bilinear_matrix_columns_loc(j+1)-1 i = psi_bilinear_matrix_rows(l_a) if (nt + exc_degree(i) <= 4) then - indices(k) = psi_det_sorted_order(psi_bilinear_matrix_order(l_a)) + idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a)) + if (psi_average_norm_contrib_sorted(idx) < 1.d-12) cycle + indices(k) = idx k=k+1 endif enddo @@ -361,13 +352,16 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d i = psi_bilinear_matrix_transp_columns(l_a) if (exc_degree(i) < 3) cycle if (nt + exc_degree(i) <= 4) then - indices(k) = psi_det_sorted_order( & - psi_bilinear_matrix_order( & - psi_bilinear_matrix_transp_order(l_a))) + idx = psi_det_sorted_order( & + psi_bilinear_matrix_order( & + psi_bilinear_matrix_transp_order(l_a))) + if (psi_average_norm_contrib_sorted(idx) < 1.d-12) cycle + indices(k) = idx k=k+1 endif enddo enddo + deallocate(exc_degree) nmax=k-1 @@ -378,8 +372,8 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d call isort(indices,iorder,nmax) deallocate(iorder) - allocate(preinteresting(0:N_det_selectors), prefullinteresting(0:N_det), & - interesting(0:N_det_selectors), fullinteresting(0:N_det)) + allocate(preinteresting(0:N_det), prefullinteresting(0:N_det), & + interesting(0:N_det), fullinteresting(0:N_det)) preinteresting(0) = 0 prefullinteresting(0) = 0 @@ -415,14 +409,36 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d end do deallocate(indices) - allocate(minilist(N_int, 2, N_det_selectors), fullminilist(N_int, 2, N_det)) allocate(banned(mo_tot_num, mo_tot_num,2), bannedOrb(mo_tot_num, 2)) allocate (mat(N_states, mo_tot_num, mo_tot_num)) maskInd = -1 - integer :: nb_count + + integer :: nb_count, maskInd_save + logical :: monoBdo_save + logical :: found do s1=1,2 do i1=N_holes(s1),1,-1 ! Generate low excitations first + + found = .False. + monoBdo_save = monoBdo + maskInd_save = maskInd + do s2=s1,2 + ib = 1 + if(s1 == s2) ib = i1+1 + do i2=N_holes(s2),ib,-1 + maskInd += 1 + if(mod(maskInd, csubset) == (subset-1)) then + found = .True. + end if + enddo + if(s1 /= s2) monoBdo = .false. + enddo + + if (.not.found) cycle + monoBdo = monoBdo_save + maskInd = maskInd_save + h1 = hole_list(i1,s1) call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int) @@ -535,8 +551,6 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d enddo end if end do - - do s2=s1,2 sp = s1 diff --git a/plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f b/plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f index 88b30172..a25ff56d 100644 --- a/plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f +++ b/plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f @@ -13,9 +13,10 @@ program selection_slave end subroutine provide_everything - PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context n_states_diag - PROVIDE pt2_e0_denominator mo_tot_num N_int fragment_count ci_energy mpi_master zmq_state zmq_context - PROVIDE psi_det psi_coef + PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context N_states_diag + PROVIDE pt2_e0_denominator mo_tot_num N_int ci_energy mpi_master zmq_state zmq_context + PROVIDE psi_det psi_coef threshold_generators threshold_selectors state_average_weight + PROVIDE N_det_selectors pt2_stoch_istate N_det end subroutine run_wf @@ -35,12 +36,11 @@ subroutine run_wf double precision :: t0, t1 integer, external :: zmq_get_dvector, zmq_get_N_det_generators + integer, external :: zmq_get8_dvector integer, external :: zmq_get_ivector integer, external :: zmq_get_psi, zmq_get_N_det_selectors integer, external :: zmq_get_N_states_diag - call provide_everything - zmq_context = f77_zmq_ctx_new () states(1) = 'selection' states(2) = 'davidson' @@ -49,6 +49,13 @@ subroutine run_wf zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + PROVIDE psi_det psi_coef threshold_generators threshold_selectors state_average_weight mpi_master + PROVIDE zmq_state N_det_selectors pt2_stoch_istate N_det pt2_e0_denominator + PROVIDE N_det_generators N_states N_states_diag psi_energy + + IRP_IF MPI + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF do if (mpi_master) then @@ -62,6 +69,10 @@ subroutine run_wf print *, trim(zmq_state) endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI call MPI_BCAST (zmq_state, 128, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr) if (ierr /= MPI_SUCCESS) then @@ -146,6 +157,12 @@ subroutine run_wf ! PT2 ! --- + IRP_IF MPI + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here, 'error in barrier' + endif + IRP_ENDIF call wall_time(t0) if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle @@ -168,13 +185,19 @@ subroutine run_wf call wall_time(t1) call write_double(6,(t1-t0),'Broadcast time') + IRP_IF MPI + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here, 'error in barrier' + endif + IRP_ENDIF - logical :: lstop - lstop = .False. - !$OMP PARALLEL PRIVATE(i) - i = omp_get_thread_num() - call run_pt2_slave(0,i,pt2_e0_denominator) - !$OMP END PARALLEL + if (.true.) then + !$OMP PARALLEL PRIVATE(i) + i = omp_get_thread_num() + call run_pt2_slave(0,i,pt2_e0_denominator) + !$OMP END PARALLEL + endif print *, 'PT2 done' FREE state_average_weight diff --git a/plugins/Full_CI_ZMQ/selection_slave.irp.f b/plugins/Full_CI_ZMQ/selection_slave.irp.f index 8036985a..bfb1480b 100644 --- a/plugins/Full_CI_ZMQ/selection_slave.irp.f +++ b/plugins/Full_CI_ZMQ/selection_slave.irp.f @@ -14,7 +14,7 @@ end subroutine provide_everything PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context n_states_diag - PROVIDE pt2_e0_denominator mo_tot_num N_int fragment_count ci_energy mpi_master zmq_state zmq_context + PROVIDE pt2_e0_denominator mo_tot_num N_int ci_energy mpi_master zmq_state zmq_context PROVIDE psi_det psi_coef end diff --git a/plugins/Full_CI_ZMQ/target_pt2_ratio_zmq.irp.f b/plugins/Full_CI_ZMQ/target_pt2_ratio_zmq.irp.f index 04a1d9d4..dbe436ff 100644 --- a/plugins/Full_CI_ZMQ/target_pt2_ratio_zmq.irp.f +++ b/plugins/Full_CI_ZMQ/target_pt2_ratio_zmq.irp.f @@ -1,4 +1,4 @@ -program fci_zmq +program target_pt2_ratio implicit none integer :: i,j,k logical, external :: detEq diff --git a/plugins/Full_CI_ZMQ/target_pt2_zmq.irp.f b/plugins/Full_CI_ZMQ/target_pt2_zmq.irp.f index 52f825f1..851190be 100644 --- a/plugins/Full_CI_ZMQ/target_pt2_zmq.irp.f +++ b/plugins/Full_CI_ZMQ/target_pt2_zmq.irp.f @@ -1,4 +1,4 @@ -program fci_zmq +program target_pt2 implicit none integer :: i,j,k logical, external :: detEq diff --git a/plugins/Full_CI_ZMQ/zmq_selection.irp.f b/plugins/Full_CI_ZMQ/zmq_selection.irp.f index b3a87e95..d21d0a27 100644 --- a/plugins/Full_CI_ZMQ/zmq_selection.irp.f +++ b/plugins/Full_CI_ZMQ/zmq_selection.irp.f @@ -12,15 +12,13 @@ subroutine ZMQ_selection(N_in, pt2) double precision, intent(out) :: pt2(N_states) - PROVIDE fragment_count - N = max(N_in,1) if (.True.) then PROVIDE pt2_e0_denominator nproc PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns - PROVIDE psi_bilinear_matrix_transp_order fragment_count + PROVIDE psi_bilinear_matrix_transp_order call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'selection') @@ -54,34 +52,22 @@ subroutine ZMQ_selection(N_in, pt2) endif integer, external :: add_task_to_taskserver - character(len=64000) :: task + character(len=100000) :: task integer :: j,k,ipos ipos=1 task = ' ' - do i= 1, N_det_generators -! /!\ Fragments don't work -! if (i>-ishft(N_det_generators,-2)) then - write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') 0, i, N + do i= 1, N_det_generators + do j=1,pt2_F(pt2_J(i)) + write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, pt2_J(i), N ipos += 30 - if (ipos > 63970) then + if (ipos > 100000-30) then if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then stop 'Unable to add task to task server' endif ipos=1 endif -! else -! do j=1,fragment_count -! write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, i, N -! ipos += 30 -! if (ipos > 63970) then -! if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then -! stop 'Unable to add task to task server' -! endif -! ipos=1 -! endif -! end do -! endif + end do enddo if (ipos > 1) then if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then diff --git a/plugins/Generators_full/generators.irp.f b/plugins/Generators_full/generators.irp.f index 2ce6f854..5b55d1f1 100644 --- a/plugins/Generators_full/generators.irp.f +++ b/plugins/Generators_full/generators.irp.f @@ -9,11 +9,11 @@ BEGIN_PROVIDER [ integer, N_det_generators ] integer :: i double precision :: norm call write_time(6) - norm = 0.d0 + norm = 1.d0 N_det_generators = N_det do i=1,N_det - norm = norm + psi_average_norm_contrib_sorted(i) - if (norm > threshold_generators+1d-10) then + norm = norm - psi_average_norm_contrib_sorted(i) + if (norm - 1.d-10 < 1.d0 - threshold_generators) then N_det_generators = i exit endif diff --git a/plugins/Molden/print_mo.irp.f b/plugins/Molden/print_mo.irp.f index 6ac51bdb..2ee38ae0 100644 --- a/plugins/Molden/print_mo.irp.f +++ b/plugins/Molden/print_mo.irp.f @@ -16,8 +16,8 @@ program print_mos call write_Mo_basis(i_unit_output) - write(i_unit_output,*),'' - write(i_unit_output,*),'' + write(i_unit_output,*)'' + write(i_unit_output,*)'' write(i_unit_output,*)' ------------------------' close(i_unit_output) diff --git a/plugins/NOFT/.gitignore b/plugins/NOFT/.gitignore new file mode 100644 index 00000000..7ac9fbf6 --- /dev/null +++ b/plugins/NOFT/.gitignore @@ -0,0 +1,5 @@ +IRPF90_temp/ +IRPF90_man/ +irpf90.make +irpf90_entities +tags \ No newline at end of file diff --git a/plugins/NOFT/EZFIO.cfg b/plugins/NOFT/EZFIO.cfg new file mode 100644 index 00000000..b193a86e --- /dev/null +++ b/plugins/NOFT/EZFIO.cfg @@ -0,0 +1,19 @@ +[do_JK_functionals] +type: logical +doc: Compute energies for JK-only functionals +interface: ezfio,provider,ocaml +default: True + +[do_JKL_functionals] +type: logical +doc: Compute energies for JKL-only functionals (PNOFs) +interface: ezfio,provider,ocaml +default: True + +[do_PT2_NOFT] +type: logical +doc: Compute PT2 correction for NOFT +interface: ezfio,provider,ocaml +default: False + + diff --git a/plugins/NOFT/NEEDED_CHILDREN_MODULES b/plugins/NOFT/NEEDED_CHILDREN_MODULES new file mode 100644 index 00000000..02dd611e --- /dev/null +++ b/plugins/NOFT/NEEDED_CHILDREN_MODULES @@ -0,0 +1 @@ +Hartree_Fock Determinants diff --git a/plugins/NOFT/NOFT.irp.f b/plugins/NOFT/NOFT.irp.f new file mode 100644 index 00000000..0c74d5a7 --- /dev/null +++ b/plugins/NOFT/NOFT.irp.f @@ -0,0 +1,72 @@ +program NOFT + implicit none + BEGIN_DOC +! Natural orbital functional theory module + END_DOC + + PROVIDE mo_bielec_integrals_in_map + + integer :: i,j + integer :: nMO,FL + double precision :: ET,EV + double precision :: integral,get_mo_bielec_integral + double precision,allocatable :: n(:) + + print*, '' + print*, '*******************************' + print*, '*** NOFT functionals ***' + print*, '*******************************' + print*, '' + print*, 'SD = single determinant' + print*, 'MBB = Muller, Buijse and Baerends' + print*, 'POWER = Cioslowski and Pernal' + print*, 'BCC2 = Gritsenko and coworkers' + print*, 'CA = Csanyi and Arias' + print*, 'CGA = Csanyi, Goedecker and Arias' + print*, 'GU = Goedecker and Umrigar' + print*, 'ML = Marques and Lathiotakis' + print*, 'MLSIC = ML with self-interaction correction' + print*, 'PNOF2 = Piris natural orbital functional 2 (bug)' + print*, 'PNOF3 = Piris natural orbital functional 3' + print*, 'PNOF4 = Piris natural orbital functional 4' + print*, 'PNOF5 = Piris natural orbital functional 5 (NYI)' + print*, 'PNOF6x = Piris natural orbital functional 6 (x = d, u, h)' + print*, 'PNOF7 = Piris natural orbital functional 7 (NYI)' + print*, '' + print*, '*******************************' + print*, '' + print*, '*******************************' + print*, '*** NOFT energies ***' + print*, '*******************************' + print*, '' + +! Occupation numbers + + nMO = mo_tot_num + FL = elec_num/2 + allocate(n(nMO)) + n(1:nMO) = 0.5d0*mo_occ(1:mo_tot_num) + +! Compute core energies + + call NOFT_core(nMO,ET,EV,n) + +! JK-only functionals + + if(do_JK_functionals) call NOFT_JKfunc(nMO,FL,ET,EV,n) + +! JKL-only functionals + + if(do_JKL_functionals) call NOFT_JKLfunc(nMO,FL,ET,EV,n) + +! PT2-NOFT correction + + if(do_PT2_NOFT) call NOFT_JKLfunc(nMO,FL,n) + +! End + + print*, '*******************************' + print*, '' + +end + diff --git a/plugins/NOFT/NOFT_JKLfunc.irp.f b/plugins/NOFT/NOFT_JKLfunc.irp.f new file mode 100644 index 00000000..5c9e9df6 --- /dev/null +++ b/plugins/NOFT/NOFT_JKLfunc.irp.f @@ -0,0 +1,484 @@ +subroutine NOFT_JKLfunc(nMO,FL,ET,EV,n) +! JKL-only functionals for NOFT + END_DOC + + PROVIDE mo_bielec_integrals_in_map + +! Input variables + + integer,intent(in) :: nMO,FL + double precision,intent(in) :: ET,EV + double precision,intent(in) :: n(nMO) + +! Local variables + + integer :: i,j + double precision :: EJ_SD,EK_SD + double precision :: EJ_PNOF2,EJ_PNOF3,EJ_PNOF4,EJ_PNOF5,EJ_PNOF6d,EJ_PNOF6u,EJ_PNOF6h,EJ_PNOF7 + double precision :: EK_PNOF2,EK_PNOF3,EK_PNOF4,EK_PNOF5,EK_PNOF6d,EK_PNOF6u,EK_PNOF6h,EK_PNOF7 + double precision :: EL_PNOF2,EL_PNOF3,EL_PNOF4,EL_PNOF5,EL_PNOF6d,EL_PNOF6u,EL_PNOF6h,EL_PNOF7 + double precision :: E_PNOF2,E_PNOF3,E_PNOF4,E_PNOF5,E_PNOF6d,E_PNOF6u,E_PNOF6h,E_PNOF7 + double precision :: get_mo_bielec_integral + + double precision :: SF,Sd,Su,Sh,Delta_ij,T_ij,Pi_ij + + double precision,allocatable :: h(:),kappa(:),gam(:),Jint(:,:),Kint(:,:),Lint(:,:) + +! memory allocation + + allocate(h(nMO),kappa(nMO),gam(nMO),Jint(nMO,nMO),Kint(nMO,nMO),Lint(nMO,nMO)) + +! Useful quantities + + h(1:nMO) = 1d0 - n(1:nMO) + + SF = 0d0 + do i=1,FL + SF = SF + h(i) + enddo + +! Useful quantities for PNOF6 + + do i=1,FL + kappa(i) = h(i)*exp(-SF) + enddo + do i=FL+1,nMO + kappa(i) = n(i)*exp(-SF) + enddo + + gam(:) = 0d0 + do i=1,nMO + do j=i,FL + gam(i) = gam(i) + kappa(j) + enddo + gam(i) = n(i)*h(i) + kappa(i)*kappa(i) - kappa(i)*gam(i) + enddo + + Sd = 0d0 + do i=1,FL + Sd = Sd + gam(i) + enddo + + Su = 0d0 + do i=FL+1,nMO + Su = Su + gam(i) + enddo + + Sh = 0.5d0*(Sd + Su) + +! Coulomb, exchange and time-inversion integrals + + do i=1,nMO + do j=1,nMO + + Jint(i,j) = get_mo_bielec_integral(i,j,i,j,mo_integrals_map) + Kint(i,j) = get_mo_bielec_integral(i,j,j,i,mo_integrals_map) + Lint(i,j) = get_mo_bielec_integral(i,i,j,j,mo_integrals_map) + + enddo + enddo + +!**************************************** +!*** Coulomb and exchange parts of SD *** +!**************************************** + + EJ_SD = +2d0*dot_product(n,matmul(Jint,n)) + EK_SD = -1d0*dot_product(n,matmul(Kint,n)) + +! ************* +! *** PNOF2 *** +! ************* + + EJ_PNOF2 = 0d0 + EK_PNOF2 = 0d0 + EL_PNOF2 = 0d0 + + do i=1,nMO + do j=1,nMO + + if(i == j) then + + Delta_ij = n(i)*n(j) + T_ij = 0d0 + Pi_ij = sqrt(n(i)*n(j)) + + elseif(i <= FL .and. j <= FL) then + + Delta_ij = h(i)*h(j) + T_ij = n(i)*n(j) - Delta_ij + Pi_ij = sqrt(n(i)*n(j)) + sqrt(h(i)*h(j)) + T_ij + + elseif(i <= FL .and. j > FL) then + + Delta_ij = n(j)*h(i)*(1d0 - SF)/SF + T_ij = n(i)*n(j) - Delta_ij + Pi_ij = sqrt(n(i)*n(j)) - sqrt(n(j)*h(i)) + T_ij + + elseif(i > FL .and. j <= FL) then + + Delta_ij = n(i)*h(j)*(1d0 - SF)/SF + T_ij = n(i)*n(j) - Delta_ij + Pi_ij = sqrt(n(i)*n(j)) - sqrt(n(i)*h(j)) + T_ij + + elseif(i > FL .and. j > FL) then + + Delta_ij = n(i)*n(j) + T_ij = n(i)*n(j) - Delta_ij + Pi_ij = T_ij + + else + + Delta_ij = 0d0 + T_ij = 0d0 + Pi_ij = 0d0 + + endif + + EJ_PNOF2 = EJ_PNOF2 - 2d0*Delta_ij*Jint(i,j) + EK_PNOF2 = EK_PNOF2 + Delta_ij*Kint(i,j) + EL_PNOF2 = EL_PNOF2 + Pi_ij*Lint(i,j) + + enddo + enddo + +! ************* +! *** PNOF3 *** +! ************* + + EJ_PNOF3 = 0d0 + EK_PNOF3 = 0d0 + EL_PNOF3 = 0d0 + + do i=1,nMO + do j=1,nMO + + if(i == j) then + + Delta_ij = n(i)*n(j) + Pi_ij = sqrt(n(i)*n(j)) + + elseif(i <= FL .and. j <= FL) then + + Delta_ij = h(i)*h(j) + Pi_ij = n(i)*n(j) - sqrt(n(i)*n(j)) + + elseif(i <= FL .and. j > FL) then + + Delta_ij = n(j)*h(i)*(1d0 - SF)/SF + Pi_ij = n(i)*n(j) - sqrt(n(i)*n(j)) - sqrt(n(j)*h(i)) + + elseif(i > FL .and. j <= FL) then + + Delta_ij = n(i)*h(j)*(1d0 - SF)/SF + Pi_ij = n(i)*n(j) - sqrt(n(i)*n(j)) - sqrt(n(i)*h(j)) + + elseif(i > FL .and. j > FL) then + + Delta_ij = n(i)*n(j) + Pi_ij = n(i)*n(j) + sqrt(n(i)*n(j)) + + else + + Delta_ij = 0d0 + Pi_ij = 0d0 + + endif + + EJ_PNOF3 = EJ_PNOF3 - Delta_ij*Jint(i,j) + EK_PNOF3 = EK_PNOF3 + EL_PNOF3 = EL_PNOF3 + Pi_ij*Lint(i,j) + + enddo + enddo + +! ************* +! *** PNOF4 *** +! ************* + + EJ_PNOF4 = 0d0 + EK_PNOF4 = 0d0 + EL_PNOF4 = 0d0 + + do i=1,nMO + do j=1,nMO + + if(i == j) then + + Delta_ij = n(i)*n(j) + Pi_ij = sqrt(n(i)*n(j)) + + elseif(i <= FL .and. j <= FL) then + + Delta_ij = h(i)*h(j) + Pi_ij = - sqrt(h(i)*h(j)) + + elseif(i <= FL .and. j > FL) then + + Delta_ij = n(j)*h(i)*(1d0 - SF)/SF + Pi_ij = - sqrt( (h(i)*n(j)/SF) * (n(i)-n(j)+h(i)*n(j)/SF)) + + elseif(i > FL .and. j <= FL) then + + Delta_ij = n(i)*h(j)*(1d0 - SF)/SF + Pi_ij = - sqrt( (h(j)*n(i)/SF) * (n(j)-n(i)+h(j)*n(i)/SF)) + + elseif(i > FL .and. j >= FL) then + + Delta_ij = n(i)*n(j) + Pi_ij = sqrt(n(i)*n(j)) + + else + + Delta_ij = 0d0 + Pi_ij = 0d0 + + endif + + EJ_PNOF4 = EJ_PNOF4 - 2d0*Delta_ij*Jint(i,j) + EK_PNOF4 = EK_PNOF4 + Delta_ij*Kint(i,j) + EL_PNOF4 = EL_PNOF4 + Pi_ij*Lint(i,j) + + enddo + enddo + + +! ************** +! *** PNOF6d *** +! ************** + + EJ_PNOF6d = 0d0 + EK_PNOF6d = 0d0 + EL_PNOF6d = 0d0 + + do i=1,nMO + do j=1,nMO + + if(i == j) then + + Delta_ij = n(i)*n(j) + Pi_ij = sqrt(n(i)*n(j)) + + elseif(i <= FL .and. j <= FL) then + + Delta_ij = h(i)*h(j)*exp(-2d0*SF) + Pi_ij = - sqrt(h(i)*h(j))*exp(-SF) + + elseif(i <= FL .and. j > FL) then + + Delta_ij = gam(i)*gam(j)/Sd + Pi_ij = - sqrt( (n(i)*h(j) + gam(i)*gam(j)/Sd) * (n(j)*h(i) + gam(i)*gam(j)/Sd)) + + elseif(i > FL .and. j <= FL) then + + Delta_ij = gam(i)*gam(j)/Sd + Pi_ij = - sqrt( (n(i)*h(j) + gam(i)*gam(j)/Sd) * (n(j)*h(i) + gam(i)*gam(j)/Sd)) + + elseif(i > FL .and. j >= FL) then + + Delta_ij = n(i)*n(j)*exp(-2d0*SF) + Pi_ij = sqrt(n(i)*n(j))*exp(-SF) + + else + + Delta_ij = 0d0 + Pi_ij = 0d0 + + endif + + EJ_PNOF6d = EJ_PNOF6d - 2d0*Delta_ij*Jint(i,j) + EK_PNOF6d = EK_PNOF6d + Delta_ij*Kint(i,j) + EL_PNOF6d = EL_PNOF6d + Pi_ij*Lint(i,j) + + enddo + enddo + +! ************** +! *** PNOF6u *** +! ************** + + EJ_PNOF6u = 0d0 + EK_PNOF6u = 0d0 + EL_PNOF6u = 0d0 + + do i=1,nMO + do j=1,nMO + + if(i == j) then + + Delta_ij = n(i)*n(j) + Pi_ij = sqrt(n(i)*n(j)) + + elseif(i <= FL .and. j <= FL) then + + Delta_ij = h(i)*h(j)*exp(-2d0*SF) + Pi_ij = - sqrt(h(i)*h(j))*exp(-SF) + + elseif(i <= FL .and. j > FL) then + + Delta_ij = gam(i)*gam(j)/Su + Pi_ij = - sqrt( (n(i)*h(j) + gam(i)*gam(j)/Su) * (n(j)*h(i) + gam(i)*gam(j)/Su)) + + elseif(i > FL .and. j <= FL) then + + Delta_ij = gam(i)*gam(j)/Su + Pi_ij = - sqrt( (n(i)*h(j) + gam(i)*gam(j)/Su) * (n(j)*h(i) + gam(i)*gam(j)/Su)) + + elseif(i > FL .and. j >= FL) then + + Delta_ij = n(i)*n(j)*exp(-2d0*SF) + Pi_ij = sqrt(n(i)*n(j))*exp(-SF) + + else + + Delta_ij = 0d0 + Pi_ij = 0d0 + + endif + + EJ_PNOF6u = EJ_PNOF6u - 2d0*Delta_ij*Jint(i,j) + EK_PNOF6u = EK_PNOF6u + Delta_ij*Kint(i,j) + EL_PNOF6u = EL_PNOF6u + Pi_ij*Lint(i,j) + + enddo + enddo + +! ************** +! *** PNOF6h *** +! ************** + + EJ_PNOF6h = 0d0 + EK_PNOF6h = 0d0 + EL_PNOF6h = 0d0 + + do i=1,nMO + do j=1,nMO + + if(i == j) then + + Delta_ij = n(i)*n(j) + Pi_ij = sqrt(n(i)*n(j)) + + elseif(i <= FL .and. j <= FL) then + + Delta_ij = h(i)*h(j)*exp(-2d0*SF) + Pi_ij = - sqrt(h(i)*h(j))*exp(-SF) + + elseif(i <= FL .and. j > FL) then + + Delta_ij = gam(i)*gam(j)/Sh + Pi_ij = - sqrt( (n(i)*h(j) + gam(i)*gam(j)/Sh) * (n(j)*h(i) + gam(i)*gam(j)/Sh)) + + elseif(i > FL .and. j <= FL) then + + Delta_ij = gam(i)*gam(j)/Sh + Pi_ij = - sqrt( (n(i)*h(j) + gam(i)*gam(j)/Sh) * (n(j)*h(i) + gam(i)*gam(j)/Sh)) + + elseif(i > FL .and. j >= FL) then + + Delta_ij = n(i)*n(j)*exp(-2d0*SF) + Pi_ij = sqrt(n(i)*n(j))*exp(-SF) + + else + + Delta_ij = 0d0 + Pi_ij = 0d0 + + endif + + EJ_PNOF6h = EJ_PNOF6h - 2d0*Delta_ij*Jint(i,j) + EK_PNOF6h = EK_PNOF6h + Delta_ij*Kint(i,j) + EL_PNOF6h = EL_PNOF6h + Pi_ij*Lint(i,j) + + enddo + enddo + +! Add the SD part + + EJ_PNOF2 = EJ_SD + EJ_PNOF2 + EJ_PNOF3 = EJ_SD + EJ_PNOF3 + EJ_PNOF4 = EJ_SD + EJ_PNOF4 +! EJ_PNOF5 = EJ_SD + EJ_PNOF5 + EJ_PNOF6d = EJ_SD + EJ_PNOF6d + EJ_PNOF6u = EJ_SD + EJ_PNOF6u + EJ_PNOF6h = EJ_SD + EJ_PNOF6h +! EJ_PNOF7 = EJ_SD + EJ_PNOF7 + + EK_PNOF2 = EK_SD + EK_PNOF2 + EK_PNOF3 = EK_SD + EK_PNOF3 + EK_PNOF4 = EK_SD + EK_PNOF4 +! EK_PNOF5 = EK_SD + EK_PNOF5 + EK_PNOF6d = EK_SD + EK_PNOF6d + EK_PNOF6u = EK_SD + EK_PNOF6u + EK_PNOF6h = EK_SD + EK_PNOF6h +! EK_PNOF7 = EK_SD + EK_PNOF7 + +! Compute total energies + + E_PNOF2 = ET + EV + EJ_PNOF2 + EK_PNOF2 + EL_PNOF2 + E_PNOF3 = ET + EV + EJ_PNOF3 + EK_PNOF3 + EL_PNOF3 + E_PNOF4 = ET + EV + EJ_PNOF4 + EK_PNOF4 + EL_PNOF4 +! E_PNOF5 = ET + EV + EJ_PNOF5 + EK_PNOF5 + EL_PNOF5 + E_PNOF6d = ET + EV + EJ_PNOF6d + EK_PNOF6d + EL_PNOF6d + E_PNOF6u = ET + EV + EJ_PNOF6u + EK_PNOF6u + EL_PNOF6u + E_PNOF6h = ET + EV + EJ_PNOF6h + EK_PNOF6h + EL_PNOF6h +! E_PNOF7 = ET + EV + EJ_PNOF7 + EK_PNOF7 + EL_PNOF7 + +! Dump energies + + print*, '*******************************' + print*, '*** JKL NOFT functionals ***' + print*, '*******************************' + print*, '' + print*, '*** Coulomb energies ***' + print*, 'Coulomb PNOF2 energy = ',EJ_PNOF2 + print*, 'Coulomb PNOF3 energy = ',EJ_PNOF3 + print*, 'Coulomb PNOF4 energy = ',EJ_PNOF4 +! print*, 'Coulomb PNOF5 energy = ',EJ_PNOF5 + print*, 'Coulomb PNOF6d energy = ',EJ_PNOF6d + print*, 'Coulomb PNOF6u energy = ',EJ_PNOF6u + print*, 'Coulomb PNOF6h energy = ',EJ_PNOF6h +! print*, 'Coulomb PNOF7 energy = ',EJ_PNOF7 + print*, '' + print*, '*** Exchange energies ***' + print*, 'Exchange PNOF2 energy = ',EK_PNOF2 + print*, 'Exchange PNOF3 energy = ',EK_PNOF3 + print*, 'Exchange PNOF4 energy = ',EK_PNOF4 +! print*, 'Exchange PNOF5 energy = ',EK_PNOF5 + print*, 'Exchange PNOF6d energy = ',EK_PNOF6d + print*, 'Exchange PNOF6u energy = ',EK_PNOF6u + print*, 'Exchange PNOF6h energy = ',EK_PNOF6h +! print*, 'Exchange PNOF7 energy = ',EK_PNOF7 + print*, '' + print*, '*** Time-inversion energies ***' + print*, 'Time-inversion PNOF2 energy = ',EL_PNOF2 + print*, 'Time-inversion PNOF3 energy = ',EL_PNOF3 + print*, 'Time-inversion PNOF4 energy = ',EL_PNOF4 +! print*, 'Time-inversion PNOF5 energy = ',EL_PNOF5 + print*, 'Time-inversion PNOF6d energy = ',EL_PNOF6d + print*, 'Time-inversion PNOF6u energy = ',EL_PNOF6u + print*, 'Time-inversion PNOF6h energy = ',EL_PNOF6h +! print*, 'Time-inversion PNOF7 energy = ',EL_PNOF7 + print*, '' + print*, '*** Two-electron energies ***' + print*, 'J+K+L PNOF2 energy = ',EJ_PNOF2 + EK_PNOF2 + EL_PNOF2 + print*, 'J+K+L PNOF3 energy = ',EJ_PNOF3 + EK_PNOF3 + EL_PNOF3 + print*, 'J+K+L PNOF4 energy = ',EJ_PNOF4 + EK_PNOF4 + EL_PNOF4 +! print*, 'J+K+L PNOF5 energy = ',EJ_PNOF5 + EK_PNOF5 + EL_PNOF5 + print*, 'J+K+L PNOF6d energy = ',EJ_PNOF6d + EK_PNOF6d + EL_PNOF6d + print*, 'J+K+L PNOF6u energy = ',EJ_PNOF6u + EK_PNOF6u + EL_PNOF6u + print*, 'J+K+L PNOF6h energy = ',EJ_PNOF6h + EK_PNOF6h + EL_PNOF6h +! print*, 'J+K+L PNOF7 energy = ',EJ_PNOF7 + EK_PNOF7 + EL_PNOF7 + print*, '' + print*, '*** Total energies ***' + print*, 'Total PNOF2 energy = ',E_PNOF2 + print*, 'Total PNOF3 energy = ',E_PNOF3 + print*, 'Total PNOF4 energy = ',E_PNOF4 +! print*, 'Total PNOF5 energy = ',E_PNOF5 + print*, 'Total PNOF6d energy = ',E_PNOF6d + print*, 'Total PNOF6u energy = ',E_PNOF6u + print*, 'Total PNOF6h energy = ',E_PNOF6h +! print*, 'Total PNOF7 energy = ',E_PNOF7 + print*, '' + +end subroutine NOFT_JKLfunc + diff --git a/plugins/NOFT/NOFT_JKfunc.irp.f b/plugins/NOFT/NOFT_JKfunc.irp.f new file mode 100644 index 00000000..627bc2f1 --- /dev/null +++ b/plugins/NOFT/NOFT_JKfunc.irp.f @@ -0,0 +1,260 @@ +subroutine NOFT_JKfunc(nMO,FL,ET,EV,n) + implicit none + BEGIN_DOC +! JK-only functionals for NOFT + END_DOC + + PROVIDE mo_bielec_integrals_in_map + +! Input variables + + integer,intent(in) :: nMO,FL + double precision,intent(in) :: ET,EV + double precision,intent(in) :: n(nMO) + +! Local variables + + integer :: i,j + double precision :: EJ_SD + double precision :: EK_SD,EK_MBB,EK_POWER,EK_BBC1,EK_BBC2,EK_CA,EK_CGA,EK_GU,EK_ML,EK_MLSIC + double precision :: E_SD,E_MBB,E_POWER,E_BBC1,E_BBC2,E_CA,E_CGA,E_GU,E_ML,E_MLSIC + double precision :: alpha,a0,a1,b1 + double precision :: f_ij,get_mo_bielec_integral + double precision,allocatable :: Jint(:,:),Kint(:,:) + +! Memory allocation + + allocate(Jint(nMO,nMO),Kint(nMO,nMO)) + +! Coulomb, exchange and time-inversion integrals + + do i=1,nMO + do j=1,nMO + + Jint(i,j) = get_mo_bielec_integral(i,j,i,j,mo_integrals_map) + Kint(i,j) = get_mo_bielec_integral(i,j,j,i,mo_integrals_map) + + enddo + enddo + +! Compute SD Coulomb energy + + EJ_SD = 2d0*dot_product(n,matmul(Jint,n)) + +! Compute SD exchange energy + + EK_SD = dot_product(n,matmul(Kint,n)) + +! Compute MBB exchange energy + + EK_MBB = 0d0 + + do i=1,nMO + do j=1,nMO + + EK_MBB = EK_MBB + sqrt(n(i)*n(j))*Kint(i,j) + + enddo + enddo + +! Compute BBC1 exchange energy + + EK_BBC1 = 0d0 + + do i=1,nMO + do j=1,nMO + + if(i /= j .and. i > FL .and. j > FL) then + f_ij = - sqrt(n(i)*n(j)) + else + f_ij = sqrt(n(i)*n(j)) + endif + + EK_BBC1 = EK_BBC1 + f_ij*Kint(i,j) + + enddo + enddo + +! Compute BBC2 exchange energy + + EK_BBC2 = 0d0 + + do i=1,nMO + do j=1,i-1 + + if(i > FL .and. j > FL) then + f_ij = - sqrt(n(i)*n(j)) + elseif(i <= FL .and. j <= FL) then + f_ij = n(i)*n(j) + else + f_ij = sqrt(n(i)*n(j)) + endif + + EK_BBC2 = EK_BBC2 + f_ij*Kint(i,j) + + enddo + + EK_BBC2 = EK_BBC2 + n(i)*Kint(i,i) + + do j=i+1,nMO + + if(i > FL .and. j > FL) then + f_ij = - sqrt(n(i)*n(j)) + elseif(i <= FL .and. j <= FL) then + f_ij = n(i)*n(j) + else + f_ij = sqrt(n(i)*n(j)) + endif + + EK_BBC2 = EK_BBC2 + f_ij*Kint(i,j) + + enddo + enddo + +! Compute CA exchange energy + + EK_CA = 0d0 + + do i=1,nMO + do j=1,nMO + EK_CA = EK_CA + (sqrt(n(i)*n(j)*(1d0 - n(i))*(1d0 - n(j))) + n(i)*n(j))*Kint(i,j) + enddo + enddo + +! Compute CGA exchange energy + + EK_CGA = 0d0 + + do i=1,nMO + do j=1,nMO + EK_CGA = EK_CGA + 0.5d0*(sqrt(n(i)*n(j)*(2d0 - n(i))*(2d0 - n(j))) + n(i)*n(j))*Kint(i,j) + enddo + enddo + +! Compute ML exchange energy + + EK_ML = 0d0 + + a0 = 126.3101d0 + a1 = 2213.33d0 + b1 = 2338.64d0 + + do i=1,nMO + do j=1,nMO + EK_ML = EK_ML + n(i)*n(j)*(a0 + a1*n(i)*n(j))/(1d0 + b1*n(i)*n(j))*Kint(i,j) + enddo + enddo + +! Compute MLSIC exchange energy + + EK_MLSIC = 0d0 + + a0 = 1298.78d0 + a1 = 35114.4d0 + b1 = 36412.2d0 + + do i=1,nMO + + do j=1,i-1 + EK_MLSIC = EK_MLSIC + n(i)*n(j)*(a0 + a1*n(i)*n(j))/(1d0 + b1*n(i)*n(j))*Kint(i,j) + enddo + + EK_MLSIC = EK_MLSIC + n(i)*n(i)*Kint(i,i) + + do j=i+1,nMO + EK_MLSIC = EK_MLSIC + n(i)*n(j)*(a0 + a1*n(i)*n(j))/(1d0 + b1*n(i)*n(j))*Kint(i,j) + enddo + + enddo + +! Compute GU exchange energy + + EK_GU = 0d0 + + do i=1,nMO + + do j=1,i-1 + EK_GU = EK_GU + sqrt(n(i)*n(j))*Kint(i,j) + enddo + + EK_GU = EK_GU + n(i)*n(i)*Kint(i,j) + + do j=i+1,nMO + EK_GU = EK_GU + sqrt(n(i)*n(j))*Kint(i,j) + enddo + + enddo + +! Compute POWER exchange energy + + EK_POWER = 0d0 + alpha = 1d0/3d0 + + do i=1,nMO + do j=1,nMO + EK_POWER = EK_POWER + (n(i)*n(j))**alpha*Kint(i,j) + enddo + enddo + +! Compute total energies + + E_SD = ET + EV + EJ_SD - EK_SD + E_MBB = ET + EV + EJ_SD - EK_MBB + E_BBC1 = ET + EV + EJ_SD - EK_BBC1 + E_BBC2 = ET + EV + EJ_SD - EK_BBC2 + E_CA = ET + EV + EJ_SD - EK_CA + E_CGA = ET + EV + EJ_SD - EK_CGA + E_ML = ET + EV + EJ_SD - EK_ML + E_MLSIC = ET + EV + EJ_SD - EK_MLSIC + E_GU = ET + EV + EJ_SD - EK_GU + E_POWER = ET + EV + EJ_SD - EK_POWER + +! Dump energies + + print*, '*******************************' + print*, '*** JK NOFT functionals ***' + print*, '*******************************' + print*, '' + print*, '*** Coulomb energies ***' + print*, 'Coulomb SD energy = ',EJ_SD + print*, '' + print*, '*** Exchange energies ***' + print*, 'Exchange SD energy = ',-EK_SD + print*, 'Exchange MBB energy = ',-EK_MBB + print*, 'Exchange BBC1 energy = ',-EK_BBC1 + print*, 'Exchange BBC2 energy = ',-EK_BBC2 + print*, 'Exchange CA energy = ',-EK_CA + print*, 'Exchange CGA energy = ',-EK_CGA + print*, 'Exchange ML energy = ',-EK_ML + print*, 'Exchange MLSIC energy = ',-EK_MLSIC + print*, 'Exchange GU energy = ',-EK_GU + print*, 'Exchange POWER energy = ',-EK_POWER + print*, '' + print*, '' + print*, '*** Two-electron energies ***' + print*, 'J+K SD energy = ',EJ_SD - EK_SD + print*, 'J+K MBB energy = ',EJ_SD - EK_MBB + print*, 'J+K BBC1 energy = ',EJ_SD - EK_BBC1 + print*, 'J+K BBC2 energy = ',EJ_SD - EK_BBC2 + print*, 'J+K CA energy = ',EJ_SD - EK_CA + print*, 'J+K CGA energy = ',EJ_SD - EK_CGA + print*, 'J+K ML energy = ',EJ_SD - EK_ML + print*, 'J+K MLSIC energy = ',EJ_SD - EK_MLSIC + print*, 'J+K GU energy = ',EJ_SD - EK_GU + print*, 'J+K POWER energy = ',EJ_SD - EK_POWER + print*, '' + print*, '*** Total energies ***' + print*, 'Total SD energy = ',E_SD + print*, 'Total MBB energy = ',E_MBB + print*, 'Total BBC1 energy = ',E_BBC1 + print*, 'Total BBC2 energy = ',E_BBC2 + print*, 'Total CA energy = ',E_CA + print*, 'Total CGA energy = ',E_CGA + print*, 'Total ML energy = ',E_ML + print*, 'Total MLSIC energy = ',E_MLSIC + print*, 'Total GU energy = ',E_GU + print*, 'Total POWER energy = ',E_POWER + print*, '' + +end subroutine NOFT_JKfunc + diff --git a/plugins/NOFT/NOFT_PT2.irp.f b/plugins/NOFT/NOFT_PT2.irp.f new file mode 100644 index 00000000..466dfa53 --- /dev/null +++ b/plugins/NOFT/NOFT_PT2.irp.f @@ -0,0 +1,46 @@ +subroutine NOFT_PT2(nMO,FL,n) +! Compute the PT2 correction from NOFT + END_DOC + + PROVIDE mo_bielec_integrals_in_map + +! Input variables + + integer,intent(in) :: nMO,FL + double precision,intent(in) :: n(nMO) + +! Local variables + + integer :: i,j,a,b + double precision :: EPT1,EPT2 + double precision :: get_mo_bielec_integral + +! memory allocation + +! Useful quantities + + EPT2 = 0d0 + +! do i=1,FL +! do j=1,FL +! do a=FL+1,nMO +! do b=FL+1,nMO + +! enddo +! enddo +! enddo +! enddo + +! Dump energies + + print*, '*******************************' + print*, '*** PT2 NOFT corrections ***' + print*, '*******************************' + print*, '' + print*, 'Total PT1 energy = ',E_PT1 + print*, 'Total PT2 energy = ',E_PT2 + print*, 'Total PT1+PT2 energy = ',E_PT1 + E_PT2 + print*, '' + +end subroutine NOFT_PT2 + diff --git a/plugins/NOFT/NOFT_core.irp.f b/plugins/NOFT/NOFT_core.irp.f new file mode 100644 index 00000000..abfe0604 --- /dev/null +++ b/plugins/NOFT/NOFT_core.irp.f @@ -0,0 +1,51 @@ +subroutine NOFT_core(nMO,ET,EV,n) + implicit none + BEGIN_DOC +! Core energy for NOFT + END_DOC + +! Input variables + + integer,intent(in) :: nMO + double precision,intent(in) :: n(nMO) + +! Local variables + + integer :: i + +! Output variables + + double precision,intent(out) :: ET,EV + +! Compute kinetic energy + + ET = 0d0 + + do i=1,nMO + ET = ET + n(i)*mo_kinetic_integral(i,i) + enddo + + ET = 2d0*ET + +! Compute nuclear attraction energy + + EV = 0d0 + + do i=1,nMO + EV = EV + n(i)*mo_nucl_elec_integral(i,i) + enddo + + EV = 2d0*EV + +! Dump energies + + print*, '*******************************' + print*, '*** Core energies ***' + print*, '*******************************' + print*, '' + print*, 'Kinetic energy = ',ET + print*, 'Nuclear attraction energy = ',EV + print*, '' + +end subroutine NOFT_core + diff --git a/plugins/NOFT/README.rst b/plugins/NOFT/README.rst new file mode 100644 index 00000000..1ae144e6 --- /dev/null +++ b/plugins/NOFT/README.rst @@ -0,0 +1,12 @@ +==== +NOFT +==== + +Needed Modules +============== +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. +Documentation +============= +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. diff --git a/plugins/NOFT/ezfio_interface.irp.f b/plugins/NOFT/ezfio_interface.irp.f new file mode 100644 index 00000000..4871424d --- /dev/null +++ b/plugins/NOFT/ezfio_interface.irp.f @@ -0,0 +1,106 @@ +! DO NOT MODIFY BY HAND +! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py +! from file /home/loos/quantum_package/src/NOFT/EZFIO.cfg + + +BEGIN_PROVIDER [ logical, do_jk_functionals ] + implicit none + BEGIN_DOC +! Compute energies for JK-only functionals + END_DOC + + logical :: has + PROVIDE ezfio_filename + if (mpi_master) then + + call ezfio_has_noft_do_jk_functionals(has) + if (has) then + call ezfio_get_noft_do_jk_functionals(do_jk_functionals) + else + print *, 'noft/do_jk_functionals not found in EZFIO file' + stop 1 + endif + endif + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( do_jk_functionals, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read do_jk_functionals with MPI' + endif + IRP_ENDIF + + call write_time(6) + if (mpi_master) then + write(6, *) 'Read do_jk_functionals' + endif + +END_PROVIDER + +BEGIN_PROVIDER [ logical, do_jkl_functionals ] + implicit none + BEGIN_DOC +! Compute energies for JKL-only functionals (PNOFs) + END_DOC + + logical :: has + PROVIDE ezfio_filename + if (mpi_master) then + + call ezfio_has_noft_do_jkl_functionals(has) + if (has) then + call ezfio_get_noft_do_jkl_functionals(do_jkl_functionals) + else + print *, 'noft/do_jkl_functionals not found in EZFIO file' + stop 1 + endif + endif + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( do_jkl_functionals, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read do_jkl_functionals with MPI' + endif + IRP_ENDIF + + call write_time(6) + if (mpi_master) then + write(6, *) 'Read do_jkl_functionals' + endif + +END_PROVIDER + +BEGIN_PROVIDER [ logical, do_pt2_noft ] + implicit none + BEGIN_DOC +! Compute PT2 correction for NOFT + END_DOC + + logical :: has + PROVIDE ezfio_filename + if (mpi_master) then + + call ezfio_has_noft_do_pt2_noft(has) + if (has) then + call ezfio_get_noft_do_pt2_noft(do_pt2_noft) + else + print *, 'noft/do_pt2_noft not found in EZFIO file' + stop 1 + endif + endif + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( do_pt2_noft, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read do_pt2_noft with MPI' + endif + IRP_ENDIF + + call write_time(6) + if (mpi_master) then + write(6, *) 'Read do_pt2_noft' + endif + +END_PROVIDER diff --git a/plugins/Perturbation/EZFIO.cfg b/plugins/Perturbation/EZFIO.cfg index 8c56b03a..89125b37 100644 --- a/plugins/Perturbation/EZFIO.cfg +++ b/plugins/Perturbation/EZFIO.cfg @@ -15,13 +15,7 @@ default: 0.0001 type: Normalized_float doc: Stop stochastic PT2 when the relative error is smaller than PT2_relative_error interface: ezfio,provider,ocaml -default: 0.001 - -[PT2_absolute_error] -type: Threshold -doc: Stop stochastic PT2 when the statistical error is smaller than PT2_absolute_error -interface: ezfio,provider,ocaml -default: 0.00001 +default: 0.01 [correlation_energy_ratio_max] type: Normalized_float diff --git a/plugins/Selectors_Utils/zmq.irp.f b/plugins/Selectors_Utils/zmq.irp.f index b32436aa..375a77d1 100644 --- a/plugins/Selectors_Utils/zmq.irp.f +++ b/plugins/Selectors_Utils/zmq.irp.f @@ -72,6 +72,10 @@ integer function zmq_get_$X(zmq_to_qp_run_socket, worker_id) 10 continue + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr diff --git a/plugins/Selectors_full/selectors.irp.f b/plugins/Selectors_full/selectors.irp.f index 3d58bdcc..ea0e8680 100644 --- a/plugins/Selectors_full/selectors.irp.f +++ b/plugins/Selectors_full/selectors.irp.f @@ -10,17 +10,15 @@ BEGIN_PROVIDER [ integer, N_det_selectors] double precision :: norm, norm_max call write_time(6) N_det_selectors = N_det - if (threshold_generators < 1.d0) then - norm = 0.d0 - do i=1,N_det - norm = norm + psi_average_norm_contrib_sorted(i) - if (norm > threshold_selectors) then - N_det_selectors = i - exit - endif - enddo - N_det_selectors = max(N_det_selectors,N_det_generators) - endif + norm = 1.d0 + do i=1,N_det + norm = norm - psi_average_norm_contrib_sorted(i) + if (norm - 1.d-10 < 1.d0 - threshold_selectors) then + N_det_selectors = i + exit + endif + enddo + N_det_selectors = max(N_det_selectors,N_det_generators) call write_int(6,N_det_selectors,'Number of selectors') END_PROVIDER diff --git a/plugins/dress_zmq/EZFIO.cfg.example b/plugins/dress_zmq/EZFIO.cfg.example index 49400b2f..9d9ddb2b 100644 --- a/plugins/dress_zmq/EZFIO.cfg.example +++ b/plugins/dress_zmq/EZFIO.cfg.example @@ -10,3 +10,9 @@ doc: Maximum number of dressed CI iterations interface: ezfio,provider,ocaml default: 10 +[dress_relative_error] +type: Normalized_float +doc: Stop stochastic PT2 when the relative error is smaller than PT2_relative_error +interface: ezfio,provider,ocaml +default: 0.001 + diff --git a/plugins/dress_zmq/alpha_factory.irp.f b/plugins/dress_zmq/alpha_factory.irp.f index d59ab032..cdb8a905 100644 --- a/plugins/dress_zmq/alpha_factory.irp.f +++ b/plugins/dress_zmq/alpha_factory.irp.f @@ -81,10 +81,6 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index hole (k,2) = iand(psi_det_generators(k,2,i_generator), generators_bitmask(k,2,s_hole,bitmask_index)) particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), generators_bitmask(k,1,s_part,bitmask_index)) particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), generators_bitmask(k,2,s_part,bitmask_index)) - !hole (k,1) = iand(psi_det_generators(k,1,i_generator), full_ijkl_bitmask(k)) - !hole (k,2) = iand(psi_det_generators(k,2,i_generator), full_ijkl_bitmask(k)) - !particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), full_ijkl_bitmask(k)) - !particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), full_ijkl_bitmask(k)) enddo integer :: N_holes(2), N_particles(2) diff --git a/plugins/dress_zmq/dress_general.irp.f b/plugins/dress_zmq/dress_general.irp.f index 8364a61f..01163007 100644 --- a/plugins/dress_zmq/dress_general.irp.f +++ b/plugins/dress_zmq/dress_general.irp.f @@ -42,6 +42,7 @@ subroutine run_dressing(N_st,energy) do i=1,N_st print *, i, ci_energy_dressed(i) enddo + energy(1:N_st) = ci_energy_dressed(1:N_st) call diagonalize_ci_dressed E_new = sum(psi_energy(:)) @@ -61,10 +62,9 @@ subroutine run_dressing(N_st,energy) enddo print *, 'Dressed energy ' do i=1,N_st - print *, i, ci_energy_dressed(i)+nuclear_repulsion + print *, i, ci_energy_dressed(i) enddo endif - if(.true.) energy(1:N_st) = 0d0 ! ci_energy_dressed(1:N_st) end diff --git a/plugins/dress_zmq/dress_slave.irp.f b/plugins/dress_zmq/dress_slave.irp.f index 33238df2..5e575901 100644 --- a/plugins/dress_zmq/dress_slave.irp.f +++ b/plugins/dress_zmq/dress_slave.irp.f @@ -64,11 +64,7 @@ subroutine run_wf PROVIDE psi_bilinear_matrix_rows psi_det_sorted_gen_order psi_bilinear_matrix_order PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns PROVIDE psi_bilinear_matrix_transp_order - !!$OMP PARALLEL PRIVATE(i) - !i = omp_get_thread_num() -! call dress_slave_tcp(i+1, energy) call dress_slave_tcp(0, energy) - !!$OMP END PARALLEL endif end do end @@ -77,8 +73,6 @@ subroutine dress_slave_tcp(i,energy) implicit none double precision, intent(in) :: energy(N_states_diag) integer, intent(in) :: i - logical :: lstop - lstop = .False. call run_dress_slave(0,i,energy) end diff --git a/plugins/dress_zmq/dress_stoch_routines.irp.f b/plugins/dress_zmq/dress_stoch_routines.irp.f index 0192c4da..580f2a25 100644 --- a/plugins/dress_zmq/dress_stoch_routines.irp.f +++ b/plugins/dress_zmq/dress_stoch_routines.irp.f @@ -1,6 +1,9 @@ BEGIN_PROVIDER [ integer, dress_stoch_istate ] - implicit none - dress_stoch_istate = 1 + implicit none + BEGIN_DOC + ! State for stochatsic dressing + END_DOC + dress_stoch_istate = 1 END_PROVIDER BEGIN_PROVIDER [ integer, pt2_N_teeth ] @@ -9,19 +12,29 @@ END_PROVIDER &BEGIN_PROVIDER [ integer, pt2_F, (N_det_generators) ] implicit none logical, external :: testTeethBuilding - pt2_F(:) = 1 - !pt2_F(:N_det_generators/1000*0+50) = 1 - pt2_n_tasks_max = 16 ! N_det_generators/100 + 1 + integer :: i + integer :: e + e = elec_num - n_core_orb * 2 + pt2_n_tasks_max = 1 + min((e*(e-1))/2, int(dsqrt(dble(N_det_generators)))/10) + do i=1,N_det_generators + if (maxval(dabs(psi_coef_sorted_gen(i,1:N_states))) > 0.001d0) then + pt2_F(i) = pt2_n_tasks_max + else + pt2_F(i) = 1 + endif + enddo + if(N_det_generators < 1024) then pt2_minDetInFirstTeeth = 1 pt2_N_teeth = 1 else - do pt2_N_teeth=32,1,-1 - pt2_minDetInFirstTeeth = min(5, N_det_generators) + pt2_minDetInFirstTeeth = min(5, N_det_generators) + do pt2_N_teeth=100,2,-1 if(testTeethBuilding(pt2_minDetInFirstTeeth, pt2_N_teeth)) exit end do end if + call write_int(6,pt2_N_teeth,'Number of comb teeth') END_PROVIDER @@ -36,25 +49,39 @@ logical function testTeethBuilding(minF, N) allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators)) - tilde_cW(0) = 0d0 do i=1,N_det_generators - tilde_w(i) = psi_coef_generators(i,dress_stoch_istate)**2 + tilde_w(i) = psi_coef_sorted_gen(i,dress_stoch_istate)**2 + 1.d-20 + enddo + + double precision :: norm + norm = 0.d0 + do i=N_det_generators,1,-1 + norm += tilde_w(i) + enddo + + tilde_w(:) = tilde_w(:) / norm + + tilde_cW(0) = -1.d0 + do i=1,N_det_generators tilde_cW(i) = tilde_cW(i-1) + tilde_w(i) enddo - tilde_cW(N_det_generators) = 1d0 - + tilde_cW(:) = tilde_cW(:) + 1.d0 + n0 = 0 + testTeethBuilding = .false. do u0 = tilde_cW(n0) r = tilde_cW(n0 + minF) Wt = (1d0 - u0) / dble(N) + if (dabs(Wt) <= 1.d-3) then + return + endif if(Wt >= r - u0) then testTeethBuilding = .true. return end if n0 += 1 if(N_det_generators - n0 < minF * N) then - testTeethBuilding = .false. return end if end do @@ -62,7 +89,7 @@ logical function testTeethBuilding(minF, N) end function BEGIN_PROVIDER[ integer, dress_N_cp_max ] - dress_N_cp_max = 64 + dress_N_cp_max = 28 END_PROVIDER BEGIN_PROVIDER[integer, pt2_J, (N_det_generators)] @@ -75,6 +102,7 @@ END_PROVIDER pt2_J = pt2_J_ dress_R1 = dress_R1_ +!return do m=1,dress_N_cp nmov = 0 @@ -118,26 +146,31 @@ END_PROVIDER N_j = pt2_n_0(1) d(:) = .false. - U = min(1, N_det_generators/(dress_N_cp_max**2/2)) - do i=1,dress_N_cp_max-1 - dress_M_m(i) = U * ((i**2-i)/2)! / (dress_N_cp_max+1) + ! Set here the positions of the checkpoints +! U = N_det_generators/((dress_N_cp_max**2+dress_N_cp_max)/2)+1 +! do i=1, dress_N_cp_max-1 +! dress_M_m(i) = U * (((i*i)+i)/2) + 10 +! end do +! dress_M_m(dress_N_cp_max) = N_det_generators+1 + do i=1, dress_N_cp_max-1 + dress_M_m(i) = ishft(1,i+3) end do - - - - U = N_det_generators/((dress_N_cp_max**2+dress_N_cp_max)/2)+1 - do i=1, dress_N_cp_max - dress_M_m(i) = U * (((i*i)+i)/2) - end do - - dress_M_m(1) = min(dress_M_m(1), 2) dress_M_m(dress_N_cp_max) = N_det_generators+1 do i=1,N_j d(i) = .true. pt2_J_(i) = i end do - call random_seed(put=(/3211,64,6566,321,65,321,654,65,321,6321,654,65,321,621,654,65,321,65,654,65,321,65/)) + + integer, allocatable :: seed(:) + call random_seed(size=m) + allocate(seed(m)) + do i=1,m + seed(i) = i + enddo + call random_seed(put=seed) + deallocate(seed) + call RANDOM_NUMBER(pt2_u) call RANDOM_NUMBER(pt2_u) @@ -177,6 +210,10 @@ END_PROVIDER enddo dress_N_cp = m-1 + if (dress_N_cp == 0) then + dress_N_cp = 1 + endif + dress_R1_(dress_N_cp) = N_j dress_M_m(dress_N_cp) = N_c !!!!!!!!!!!!!! @@ -196,10 +233,10 @@ END_PROVIDER subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error) use f77_zmq + use selection_types implicit none - character(len=64000) :: task integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull integer, external :: omp_get_thread_num double precision, intent(in) :: E(N_states), relative_error @@ -212,20 +249,18 @@ subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error) integer :: i, j, k, Ncp - integer, external :: add_task_to_taskserver double precision :: state_average_weight_save(N_states) + character(100000) :: task + PROVIDE Nproc task(:) = CHAR(0) allocate(delta(N_states,N_det), delta_s2(N_states, N_det)) state_average_weight_save(:) = state_average_weight(:) do dress_stoch_istate=1,N_states - SOFT_TOUCH dress_stoch_istate state_average_weight(:) = 0.d0 state_average_weight(dress_stoch_istate) = 1.d0 - TOUCH state_average_weight + TOUCH state_average_weight dress_stoch_istate - !provide psi_coef_generators - provide nproc mo_bielec_integrals_in_map mo_mono_elec_integral psi_selectors - !print *, dress_e0_denominator + provide nproc mo_bielec_integrals_in_map mo_mono_elec_integral psi_selectors pt2_F print *, '========== ================= ================= =================' print *, ' Samples Energy Stat. Error Seconds ' @@ -237,7 +272,7 @@ subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error) integer, external :: zmq_put_N_det_generators integer, external :: zmq_put_N_det_selectors integer, external :: zmq_put_dvector - integer, external :: zmq_set_running + integer, external :: zmq_put_int if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then stop 'Unable to put psi on ZMQ server' @@ -254,29 +289,71 @@ subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error) if (zmq_put_dvector(zmq_to_qp_run_socket,1,"state_average_weight",state_average_weight,N_states) == -1) then stop 'Unable to put state_average_weight on ZMQ server' endif - if (zmq_put_dvector(zmq_to_qp_run_socket,1,"dress_stoch_istate",real(dress_stoch_istate,8),1) == -1) then + if (zmq_put_int(zmq_to_qp_run_socket,1,'dress_stoch_istate',dress_stoch_istate) == -1) then stop 'Unable to put dress_stoch_istate on ZMQ server' endif + if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_selectors',threshold_selectors,1) == -1) then + stop 'Unable to put threshold_selectors on ZMQ server' + endif + if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then + stop 'Unable to put threshold_generators on ZMQ server' + endif - integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket + + call write_int(6,pt2_n_tasks_max,'Max number of task fragments') - do i=1,N_det_generators - do j=1,pt2_F(pt2_J(i)) - write(task(1:20),'(I9,1X,I9''|'')') j, pt2_J(i) - if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:20))) == -1) then + integer, external :: add_task_to_taskserver + integer :: ipos + ipos=0 + do i=1,N_det_generators + if (pt2_F(i) > 1) then + ipos += 1 + endif + enddo + call write_int(6,ipos,'Number of fragmented tasks') + + + ipos=1 + + do i= 1, N_det_generators + do j=1,pt2_F(pt2_J(i)) + write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, pt2_J(i) + ipos += 20 + if (ipos > len(task)-20) then + if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then + stop 'Unable to add task to task server' + endif + ipos=1 + endif + end do + enddo + if (ipos > 1) then + if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then stop 'Unable to add task to task server' endif - end do - end do - if (zmq_set_running(zmq_to_qp_run_socket) == -1) then - print *, irp_here, ': Failed in zmq_set_running' - endif + endif + + integer, external :: zmq_set_running + if (zmq_set_running(zmq_to_qp_run_socket) == -1) then + print *, irp_here, ': Failed in zmq_set_running' + endif + + + integer :: nproc_target + nproc_target = nproc + double precision :: mem + mem = 8.d0 * N_det * (N_int * 2.d0 * 3.d0 + 3.d0 + 5.d0) / (1024.d0**3) + call write_double(6,mem,'Estimated memory/thread (Gb)') + if (qp_max_mem > 0) then + nproc_target = max(1,int(dble(qp_max_mem)/mem)) + nproc_target = min(nproc_target,nproc) + endif + call omp_set_nested(.true.) -if (.true.) then !! TODO !$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) & !$OMP PRIVATE(i) i = omp_get_thread_num() @@ -288,13 +365,6 @@ if (.true.) then !! TODO endif !$OMP END PARALLEL -else - - call dress_collector(zmq_socket_pull,E, relative_error, delta, delta_s2, dress,& - dress_stoch_istate) -endif - - call omp_set_nested(.false.) delta_out(dress_stoch_istate,1:N_det) = delta(dress_stoch_istate,1:N_det) delta_s2_out(dress_stoch_istate,1:N_det) = delta_s2(dress_stoch_istate,1:N_det) @@ -304,6 +374,7 @@ endif enddo FREE dress_stoch_istate state_average_weight(:) = state_average_weight_save(:) +! call omp_set_nested(.false.) TOUCH state_average_weight deallocate(delta,delta_s2) @@ -401,7 +472,7 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, double precision, intent(out) :: delta(N_states, N_det) double precision, intent(out) :: delta_s2(N_states, N_det) double precision, allocatable :: breve_delta_m(:,:,:), S(:), S2(:) - double precision, allocatable :: edI(:,:), edI_task(:,:) + double precision, allocatable :: edI(:), edI_task(:) integer, allocatable :: edI_index(:) integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket integer(ZMQ_PTR) :: zmq_to_qp_run_socket @@ -417,16 +488,16 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, integer, external :: zmq_delete_tasks, dress_find_sample logical :: found integer :: worker_id + worker_id=1 zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() - call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,1) found = .false. delta = 0d0 delta_s2 = 0d0 allocate(task_id(pt2_n_tasks_max)) - allocate(edI(N_states, N_det)) - allocate(edI_task(N_states, N_det), edI_index(N_det)) + allocate(edI(N_det_generators)) + allocate(edI_task(N_det_generators), edI_index(N_det_generators)) allocate(breve_delta_m(N_states, N_det, 2)) allocate(dot_f(dress_N_cp+1)) allocate(S(pt2_N_teeth+1), S2(pt2_N_teeth+1)) @@ -447,7 +518,7 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, if(dot_f(m) == 0) then E0 = 0 do i=dress_dot_n_0(m),1,-1 - E0 += edI(dress_stoch_istate, i) + E0 += edI(i) end do do while(c < dress_M_m(m)) c = c+1 @@ -455,34 +526,34 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, do p=pt2_N_teeth, 1, -1 v = pt2_u_0 + pt2_W_T * (pt2_u(c) + dble(p-1)) i = dress_find_sample(v, pt2_cW) - x += edI(dress_stoch_istate, i) * pt2_W_T / pt2_w(i) + x += edI(i) * pt2_W_T / pt2_w(i) S(p) += x S2(p) += x**2 end do end do t = dress_dot_t(m) - avg = S(t) / dble(c) - if (c > 1) then - eqt = (S2(t) / c) - (S(t)/c)**2 - eqt = sqrt(eqt / dble(c-1)) - error = eqt + avg = E0 + S(t) / dble(c) + if (c > 2) then + eqt = dabs((S2(t) / c) - (S(t)/c)**2) + error = sqrt(eqt / (dble(c)-1.5d0)) time = omp_get_wtime() - print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', c, avg+E0+E(dress_stoch_istate), eqt, time-time0, '' + print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', c, avg+E(istate), error, time-time0, '' + else if ( m==dress_N_cp ) then + error = 0.d0 else - eqt = 1.d0 - error = eqt + error =1.d0 endif m += 1 - if(eqt <= relative_error) then + if(dabs(error / avg) <= relative_error) then integer, external :: zmq_put_dvector - i= zmq_put_dvector(zmq_to_qp_run_socket, worker_id, "ending", dble(m-1), 1) + integer, external :: zmq_put_int + i= zmq_put_int(zmq_to_qp_run_socket, worker_id, 'ending', (m-1)) found = .true. end if else do call pull_dress_results(zmq_socket_pull, m_task, f, edI_task, edI_index, breve_delta_m, task_id, n_tasks) if(time0 == -1d0) then - print *, "first pull", omp_get_wtime()-time time0 = omp_get_wtime() end if if(m_task == 0) then @@ -496,14 +567,13 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, end if end do do i=1,n_tasks - if(edI(1, edI_index(i)) /= 0d0) stop "NIN M" - edI(:, edI_index(i)) += edI_task(:, i) + edI(edI_index(i)) += edI_task(i) end do dot_f(m_task) -= f end if end do if (zmq_abort(zmq_to_qp_run_socket) == -1) then - call sleep(1) + call sleep(10) if (zmq_abort(zmq_to_qp_run_socket) == -1) then print *, irp_here, ': Error in sending abort signal (2)' endif @@ -537,12 +607,11 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, !tmp = 0d0 !do i=1,N_det - ! if(edi(1,i) == 0d0) stop "EMPTY" + ! if(edi(i) == 0d0) stop "EMPTY" ! tmp += psi_coef(i, 1) * delta(1, i) !end do - !print *, "SUM", E(1)+sum(edi(1,:)) + !print *, "SUM", E(1)+sum(edi(:)) !print *, "DOT", E(1)+tmp - call disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) end subroutine @@ -563,8 +632,13 @@ integer function dress_find_sample(v, w) r = i end if end do - - dress_find_sample = r + i = r + do r=i+1,N_det_generators + if (w(r) /= w(i)) then + exit + endif + enddo + dress_find_sample = r-1 end function @@ -582,13 +656,24 @@ end function allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators)) - tilde_cW(0) = 0d0 - do i=1,N_det_generators - tilde_w(i) = psi_coef_generators(i,dress_stoch_istate)**2 + tilde_w(i) = psi_coef_sorted_gen(i,dress_stoch_istate)**2 + 1.d-20 tilde_cW(i) = tilde_cW(i-1) + tilde_w(i) enddo - tilde_cW(N_det_generators) = 1d0 + + double precision :: norm + norm = 0.d0 + do i=N_det_generators,1,-1 + norm += tilde_w(i) + enddo + + tilde_w(:) = tilde_w(:) / norm + + tilde_cW(0) = -1.d0 + do i=1,N_det_generators + tilde_cW(i) = tilde_cW(i-1) + tilde_w(i) + enddo + tilde_cW(:) = tilde_cW(:) + 1.d0 pt2_n_0(1) = 0 do @@ -615,6 +700,10 @@ end function pt2_w(:pt2_n_0(1)) = tilde_w(:pt2_n_0(1)) do t=1, pt2_N_teeth tooth_width = tilde_cW(pt2_n_0(t+1)) - tilde_cW(pt2_n_0(t)) + if (tooth_width == 0.d0) then + tooth_width = sum(tilde_w(pt2_n_0(t):pt2_n_0(t+1))) + endif + ASSERT(tooth_width > 0.d0) do i=pt2_n_0(t)+1, pt2_n_0(t+1) pt2_w(i) = tilde_w(i) * pt2_W_T / tooth_width end do @@ -628,3 +717,6 @@ end function END_PROVIDER + + + diff --git a/plugins/dress_zmq/dressing.irp.f b/plugins/dress_zmq/dressing.irp.f index 0f4435ab..7d4cbec0 100644 --- a/plugins/dress_zmq/dressing.irp.f +++ b/plugins/dress_zmq/dressing.irp.f @@ -1,68 +1,6 @@ use bitmasks -BEGIN_PROVIDER [ integer, N_dress_teeth ] - N_dress_teeth = 10 -END_PROVIDER - -BEGIN_PROVIDER [ double precision, dress_norm_acc, (0:N_det, N_states) ] -&BEGIN_PROVIDER [ double precision, dress_norm, (0:N_det, N_states) ] -&BEGIN_PROVIDER [ double precision, dress_teeth_size, (0:N_det, N_states) ] -&BEGIN_PROVIDER [ integer, dress_teeth, (0:N_dress_teeth+1, N_states) ] - implicit none - integer :: i, j, st, nt - double precision :: norm_sto, jump, norm_mwen, norm_loc - - if(N_states /= 1) stop "dress_sto may not work with N_states /= 1" - - do st=1,N_states - dress_teeth(0,st) = 1 - norm_sto = 1d0 - do i=1,N_det - dress_teeth(1,st) = i - jump = (1d0 / dfloat(N_dress_teeth)) * norm_sto - if(psi_coef_generators(i,1)**2 < jump / 2d0) exit - norm_sto -= psi_coef_generators(i,1)**2 - end do - - norm_loc = 0d0 - dress_norm_acc(0,st) = 0d0 - nt = 1 - - do i=1,dress_teeth(1,st)-1 - dress_norm_acc(i,st) = dress_norm_acc(i-1,st) + psi_coef_generators(i,st)**2 - end do - - do i=dress_teeth(1,st), N_det_generators!-dress_teeth(1,st)+1 - norm_mwen = psi_coef_generators(i,st)**2!-1+dress_teeth(1,st),st)**2 - dress_norm_acc(i,st) = dress_norm_acc(i-1,st) + norm_mwen - norm_loc += norm_mwen - if(norm_loc > (jump*dfloat(nt))) then - nt = nt + 1 - dress_teeth(nt,st) = i - end if - end do - if(nt > N_dress_teeth+1) then - print *, "foireouse dress_teeth", nt, dress_teeth(nt,st), N_det - stop - end if - - dress_teeth(N_dress_teeth+1,st) = N_det+1 - norm_loc = 0d0 - do i=N_dress_teeth, 0, -1 - dress_teeth_size(i,st) = dress_norm_acc(dress_teeth(i+1,st)-1,st) - dress_norm_acc(dress_teeth(i,st)-1, st) - dress_norm_acc(dress_teeth(i,st):dress_teeth(i+1,st)-1,st) -= dress_norm_acc(dress_teeth(i,st)-1, st) - dress_norm_acc(dress_teeth(i,st):dress_teeth(i+1,st)-1,st) = & - dress_norm_acc(dress_teeth(i,st):dress_teeth(i+1,st)-1,st) / dress_teeth_size(i,st) - dress_norm(dress_teeth(i,st), st) = dress_norm_acc(dress_teeth(i,st), st) - do j=dress_teeth(i,st)+1, dress_teeth(i+1,1)-1 - dress_norm(j,1) = dress_norm_acc(j, st) - dress_norm_acc(j-1, st) - end do - end do - end do -END_PROVIDER - - BEGIN_PROVIDER [ integer , N_det_delta_ij ] implicit none N_det_delta_ij = N_det @@ -83,21 +21,20 @@ BEGIN_PROVIDER [ double precision, delta_ij_tmp, (N_states,N_det_delta_ij,2) ] integer :: i,j,k double precision, allocatable :: dress(:), del(:,:), del_s2(:,:) - double precision :: E_CI_before(N_states), relative_error + double precision :: E_CI_before(N_states) integer :: cnt = 0 - allocate(dress(N_states), del(N_states, N_det_delta_ij), del_s2(N_states, N_det_delta_ij)) + allocate(dress(N_states), del(N_states, N_det), del_s2(N_states, N_det)) delta_ij_tmp = 0d0 E_CI_before(:) = dress_E0_denominator(:) + nuclear_repulsion - relative_error = 1.d-5 - call write_double(6,relative_error,"Convergence of the stochastic algorithm") + call write_double(6,dress_relative_error,"Convergence of the stochastic algorithm") - call ZMQ_dress(E_CI_before, dress, del, del_s2, abs(relative_error), N_det_delta_ij) - delta_ij_tmp(:,:,1) = del(:,:) - delta_ij_tmp(:,:,2) = del_s2(:,:) + call ZMQ_dress(E_CI_before, dress, del, del_s2, abs(dress_relative_error)) + delta_ij_tmp(:,1:N_det_delta_ij,1) = del(:,1:N_det_delta_ij) + delta_ij_tmp(:,1:N_det_delta_ij,2) = del_s2(:,1:N_det_delta_ij) deallocate(dress, del, del_s2) diff --git a/plugins/dress_zmq/run_dress_slave.irp.f b/plugins/dress_zmq/run_dress_slave.irp.f index 2c358a5f..951b5d43 100644 --- a/plugins/dress_zmq/run_dress_slave.irp.f +++ b/plugins/dress_zmq/run_dress_slave.irp.f @@ -8,7 +8,7 @@ subroutine run_dress_slave(thread,iproce,energy) double precision, intent(in) :: energy(N_states_diag) integer, intent(in) :: thread, iproce - integer :: rc, i, subset, i_generator + integer :: rc, i, j, subset, i_generator integer :: worker_id, ctask, ltask character*(512) :: task(Nproc) @@ -33,15 +33,14 @@ subroutine run_dress_slave(thread,iproce,energy) integer :: cp_max(Nproc) integer :: will_send, task_id, purge_task_id, ntask_buf integer, allocatable :: task_buf(:) - integer(kind=OMP_LOCK_KIND) :: lck_det(0:pt2_N_teeth+1) - integer(kind=OMP_LOCK_KIND) :: lck_sto(0:dress_N_cp+1), sending, getting_task +! integer(kind=OMP_LOCK_KIND) :: lck_det(0:pt2_N_teeth+1) +! integer(kind=OMP_LOCK_KIND) :: lck_sto(dress_N_cp) double precision :: fac - double precision :: ending(1) - integer, external :: zmq_get_dvector + integer :: ending, ending_tmp + integer, external :: zmq_get_dvector, zmq_get_int ! double precision, external :: omp_get_wtime -double precision :: time, time0 + double precision :: time, time0 integer :: ntask_tbd, task_tbd(Nproc), i_gen_tbd(Nproc), subset_tbd(Nproc) -! if(iproce /= 0) stop "RUN DRESS SLAVE is OMP" allocate(delta_det(N_states, N_det, 0:pt2_N_teeth+1, 2)) allocate(cp(N_states, N_det, dress_N_cp, 2)) @@ -53,23 +52,22 @@ double precision :: time, time0 cp = 0d0 task = CHAR(0) - call omp_init_lock(sending) - call omp_init_lock(getting_task) - do i=0,dress_N_cp+1 - call omp_init_lock(lck_sto(i)) - end do - do i=0,pt2_N_teeth+1 - call omp_init_lock(lck_det(i)) - end do +! do i=1,dress_N_cp +! call omp_init_lock(lck_sto(i)) +! end do +! do i=0,pt2_N_teeth+1 +! call omp_init_lock(lck_det(i)) +! end do cp_done = 0 cp_sent = 0 will_send = 0 + cp_max(:) = 0 double precision :: hij, sij, tmp purge_task_id = 0 provide psi_energy - ending(1) = dble(dress_N_cp+1) + ending = dress_N_cp+1 ntask_tbd = 0 !$OMP PARALLEL DEFAULT(SHARED) & !$OMP PRIVATE(breve_delta_m, task_id) & @@ -79,14 +77,18 @@ double precision :: time, time0 !$OMP PRIVATE(task_buf, ntask_buf,time, time0) zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() zmq_socket_push = new_zmq_push_socket(thread) - call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) + integer, external :: connect_to_taskserver + if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then + print *, irp_here, ': Unable to connect to task server' + stop -1 + endif if(worker_id == -1) then call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) call end_zmq_push_socket(zmq_socket_push,thread) stop "WORKER -1" end if iproc = omp_get_thread_num()+1 - allocate(breve_delta_m(N_states,N_det,2)) + allocate(breve_delta_m(N_states,N_det,2)) allocate(task_buf(pt2_n_tasks_max)) ntask_buf = 0 @@ -94,8 +96,10 @@ double precision :: time, time0 call push_dress_results(zmq_socket_push, 0, 0, edI_task, edI_index, breve_delta_m, task_buf, ntask_buf) end if - do while(cp_done > cp_sent .or. m /= dress_N_cp+1) - call omp_set_lock(getting_task) + m=0 + !$OMP BARRIER + do while( (cp_done > cp_sent) .or. (m /= dress_N_cp+1) ) + !$OMP CRITICAL (send) if(ntask_tbd == 0) then ntask_tbd = size(task_tbd) call get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id, task_tbd, task, ntask_tbd) @@ -113,12 +117,12 @@ double precision :: time, time0 ntask_tbd -= 1 else m = dress_N_cp + 1 - i= zmq_get_dvector(zmq_to_qp_run_socket, worker_id, "ending", ending, 1) + if (zmq_get_int(zmq_to_qp_run_socket, worker_id, "ending", ending_tmp) /= -1) then + ending = ending_tmp + endif end if - call omp_unset_lock(getting_task) will_send = 0 - !$OMP CRITICAL cp_max(iproc) = m cp_done = minval(cp_max)-1 if(cp_done > cp_sent) then @@ -132,10 +136,8 @@ double precision :: time, time0 ntask_buf += 1 task_buf(ntask_buf) = task_id end if - !$OMP END CRITICAL - if(will_send /= 0 .and. will_send <= int(ending(1))) then - call omp_set_lock(sending) + if(will_send /= 0 .and. will_send <= ending) then n_tasks = 0 sum_f = 0 do i=1,N_det_generators @@ -146,9 +148,10 @@ double precision :: time, time0 edI_index(n_tasks) = i end if end do - call push_dress_results(zmq_socket_push, will_send, sum_f, edI_task, edI_index, breve_delta_m, 0, n_tasks) - call omp_unset_lock(sending) + call push_dress_results(zmq_socket_push, will_send, sum_f, edI_task, edI_index, & + breve_delta_m, task_buf, n_tasks) end if + !$OMP END CRITICAL (send) if(m /= dress_N_cp+1) then !UPDATE i_generator @@ -158,21 +161,28 @@ double precision :: time, time0 time0 = omp_get_wtime() call alpha_callback(breve_delta_m, i_generator, subset, pt2_F(i_generator), iproc) time = omp_get_wtime() - !print '(I0.11, I4, A12, F12.3)', i_generator, subset, "GREPMETIME", time-time0 t = dress_T(i_generator) - call omp_set_lock(lck_det(t)) - delta_det(:,:,t, 1) += breve_delta_m(:,:,1) - delta_det(:,:,t, 2) += breve_delta_m(:,:,2) - call omp_unset_lock(lck_det(t)) + !$OMP CRITICAL(t_crit) + do j=1,N_det + do i=1,N_states + delta_det(i,j,t, 1) = delta_det(i,j,t, 1) + breve_delta_m(i,j,1) + delta_det(i,j,t, 2) = delta_det(i,j,t, 2) + breve_delta_m(i,j,2) + enddo + enddo + !$OMP END CRITICAL(t_crit) do p=1,dress_N_cp if(dress_e(i_generator, p) /= 0d0) then fac = dress_e(i_generator, p) - call omp_set_lock(lck_sto(p)) - cp(:,:,p,1) += breve_delta_m(:,:,1) * fac - cp(:,:,p,2) += breve_delta_m(:,:,2) * fac - call omp_unset_lock(lck_sto(p)) + !$OMP CRITICAL(p_crit) + do j=1,N_det + do i=1,N_states + cp(i,j,p,1) = cp(i,j,p,1) + breve_delta_m(i,j,1) * fac + cp(i,j,p,2) = cp(i,j,p,2) + breve_delta_m(i,j,2) * fac + enddo + enddo + !$OMP END CRITICAL(p_crit) end if end do @@ -191,19 +201,20 @@ double precision :: time, time0 end if end if end do + !$OMP BARRIER if(ntask_buf /= 0) then call push_dress_results(zmq_socket_push, 0, 0, edI_task, edI_index, breve_delta_m, task_buf, ntask_buf) ntask_buf = 0 end if - !$OMP SINGLE - if(purge_task_id /= 0) then - do while(int(ending(1)) == dress_N_cp+1) + + !$OMP SINGLE + if(purge_task_id /= 0) then + do while (zmq_get_int(zmq_to_qp_run_socket, worker_id, "ending", ending) == -1) call sleep(1) - i= zmq_get_dvector(zmq_to_qp_run_socket, worker_id, "ending", ending, 1) end do - will_send = int(ending(1)) + will_send = ending breve_delta_m = 0d0 do l=will_send, 1,-1 @@ -222,20 +233,26 @@ double precision :: time, time0 do i=1,N_det_generators if(dress_P(i) <= will_send) sum_f = sum_f + f(i) end do - call push_dress_results(zmq_socket_push, -will_send, sum_f, edI_task, edI_index, breve_delta_m, purge_task_id, 1) + task_buf(1) = purge_task_id + call push_dress_results(zmq_socket_push, -will_send, sum_f, edI_task, edI_index, breve_delta_m, task_buf, 1) end if !$OMP END SINGLE - call disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) + + integer, external :: disconnect_from_taskserver + if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then + print *, irp_here, ': Unable to disconnect from task server' + stop -1 + endif call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) call end_zmq_push_socket(zmq_socket_push,thread) !$OMP END PARALLEL - do i=0,dress_N_cp+1 - call omp_destroy_lock(lck_sto(i)) - end do - do i=0,pt2_N_teeth+1 - call omp_destroy_lock(lck_det(i)) - end do +! do i=0,dress_N_cp+1 +! call omp_destroy_lock(lck_sto(i)) +! end do +! do i=0,pt2_N_teeth+1 +! call omp_destroy_lock(lck_det(i)) +! end do end subroutine diff --git a/plugins/shiftedbk/EZFIO.cfg b/plugins/shiftedbk/EZFIO.cfg index 6123f458..77e97cf7 100644 --- a/plugins/shiftedbk/EZFIO.cfg +++ b/plugins/shiftedbk/EZFIO.cfg @@ -26,3 +26,9 @@ doc: Type of zeroth-order Hamiltonian [ EN | Barycentric ] interface: ezfio,provider,ocaml default: EN +[dress_relative_error] +type: Normalized_float +doc: Stop stochastic dressing when the relative error is smaller than PT2_relative_error +interface: ezfio,provider,ocaml +default: 0.01 + diff --git a/plugins/shiftedbk/selection_types.f90 b/plugins/shiftedbk/selection_types.f90 deleted file mode 100644 index 29e48524..00000000 --- a/plugins/shiftedbk/selection_types.f90 +++ /dev/null @@ -1,9 +0,0 @@ -module selection_types - type selection_buffer - integer :: N, cur - integer(8) , pointer :: det(:,:,:) - double precision, pointer :: val(:) - double precision :: mini - endtype -end module - diff --git a/plugins/shiftedbk/shifted_bk_iter.irp.f b/plugins/shiftedbk/shifted_bk_iter.irp.f deleted file mode 100644 index 429efa4b..00000000 --- a/plugins/shiftedbk/shifted_bk_iter.irp.f +++ /dev/null @@ -1,159 +0,0 @@ -program shifted_bk - implicit none - integer :: i,j,k - double precision, allocatable :: pt2(:) - integer :: degree - integer :: n_det_before - double precision :: threshold_davidson_in - - allocate (pt2(N_states)) - - double precision :: hf_energy_ref - logical :: has - double precision :: relative_error, absolute_error - integer :: N_states_p - character*(512) :: fmt - - PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique - PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order - PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns - PROVIDE psi_bilinear_matrix_transp_order - - - pt2 = -huge(1.e0) - threshold_davidson_in = threshold_davidson - threshold_davidson = threshold_davidson_in * 100.d0 - SOFT_TOUCH threshold_davidson - - call diagonalize_CI_dressed - call save_wavefunction - - call ezfio_has_hartree_fock_energy(has) - if (has) then - call ezfio_get_hartree_fock_energy(hf_energy_ref) - else - hf_energy_ref = ref_bitmask_energy - endif - - if (N_det > N_det_max) then - psi_det = psi_det_sorted - psi_coef = psi_coef_sorted - N_det = N_det_max - soft_touch N_det psi_det psi_coef - call diagonalize_CI_dressed - call save_wavefunction - N_states_p = min(N_det,N_states) - endif - - n_det_before = 0 - - character*(8) :: pt2_string - double precision :: threshold_selectors_save, threshold_generators_save - threshold_selectors_save = threshold_selectors - threshold_generators_save = threshold_generators - double precision :: error(N_states), energy(N_states) - error = 0.d0 - - threshold_selectors = 1.d0 - threshold_generators = 1d0 - - if (.True.) then - pt2_string = '(sh-Bk) ' - do while ( (N_det < N_det_max) ) - write(*,'(A)') '--------------------------------------------------------------------------------' - - N_det_delta_ij = N_det - - do i=1,N_states - energy(i) = psi_energy(i)+nuclear_repulsion - enddo - - PROVIDE delta_ij_tmp - call delta_ij_done() - - call diagonalize_ci_dressed - do i=1,N_states - pt2(i) = ci_energy_dressed(i) - energy(i) - enddo - - N_states_p = min(N_det,N_states) - - print *, '' - print '(A,I12)', 'Summary at N_det = ', N_det - print '(A)', '-----------------------------------' - print *, '' - print *, '' - - write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' - write(*,fmt) - write(fmt,*) '(12X,', N_states_p, '(6X,A7,1X,I6,10X))' - write(*,fmt) ('State',k, k=1,N_states_p) - write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' - write(*,fmt) - write(fmt,*) '(A12,', N_states_p, '(1X,F14.8,15X))' - write(*,fmt) '# E ', energy(1:N_states_p) - if (N_states_p > 1) then - write(*,fmt) '# Excit. (au)', energy(1:N_states_p)-energy(1) - write(*,fmt) '# Excit. (eV)', (energy(1:N_states_p)-energy(1))*27.211396641308d0 - endif - write(fmt,*) '(A12,', 2*N_states_p, '(1X,F14.8))' - write(*,fmt) '# PT2'//pt2_string, (pt2(k), error(k), k=1,N_states_p) - write(*,'(A)') '#' - write(*,fmt) '# E+PT2 ', (energy(k)+pt2(k),error(k), k=1,N_states_p) - if (N_states_p > 1) then - write(*,fmt) '# Excit. (au)', ( (energy(k)+pt2(k)-energy(1)-pt2(1)), & - dsqrt(error(k)*error(k)+error(1)*error(1)), k=1,N_states_p) - write(*,fmt) '# Excit. (eV)', ( (energy(k)+pt2(k)-energy(1)-pt2(1))*27.211396641308d0, & - dsqrt(error(k)*error(k)+error(1)*error(1))*27.211396641308d0, k=1,N_states_p) - endif - write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' - write(*,fmt) - print *, '' - - print *, 'N_det = ', N_det - print *, 'N_states = ', N_states - - do k=1, N_states_p - print*,'State ',k - print *, 'PT2 = ', pt2(k) - print *, 'E = ', energy(k) - print *, 'E+PT2'//pt2_string//' = ', energy(k)+pt2(k) - enddo - - print *, '-----' - if(N_states.gt.1)then - print *, 'Variational Energy difference (au | eV)' - do i=2, N_states_p - print*,'Delta E = ', (energy(i) - energy(1)), & - (energy(i) - energy(1)) * 27.211396641308d0 - enddo - print *, '-----' - print*, 'Variational + perturbative Energy difference (au | eV)' - do i=2, N_states_p - print*,'Delta E = ', (energy(i)+ pt2(i) - (energy(1) + pt2(1))), & - (energy(i)+ pt2(i) - (energy(1) + pt2(1))) * 27.211396641308d0 - enddo - endif - call ezfio_set_shiftedbk_energy_pt2(energy(1)+pt2(1)) -! call dump_fci_iterations_value(N_det,energy,pt2) - - n_det_before = N_det - - PROVIDE psi_coef - PROVIDE psi_det - PROVIDE psi_det_sorted - - if (N_det >= N_det_max) then - threshold_davidson = threshold_davidson_in - end if - call save_wavefunction - call ezfio_set_shiftedbk_energy(energy(1)) - call ezfio_set_shiftedbk_energy_pt2(ci_energy_dressed(1)) - enddo - endif - - - - -end - diff --git a/plugins/shiftedbk/shifted_bk_routines.irp.f b/plugins/shiftedbk/shifted_bk_routines.irp.f index 216f9ec3..99a66d45 100644 --- a/plugins/shiftedbk/shifted_bk_routines.irp.f +++ b/plugins/shiftedbk/shifted_bk_routines.irp.f @@ -1,85 +1,15 @@ -use selection_types - - - BEGIN_PROVIDER [ double precision, global_sum_alpha2, (N_states) ] -&BEGIN_PROVIDER [ double precision, slave_sum_alpha2, (N_states, Nproc) ] - global_sum_alpha2 = 0d0 - slave_sum_alpha2 = 0d0 -END_PROVIDER - - BEGIN_PROVIDER [ double precision, fock_diag_tmp_, (2,mo_tot_num+1,Nproc) ] -&BEGIN_PROVIDER [ integer, n_det_add ] &BEGIN_PROVIDER [ double precision, a_h_i, (N_det, Nproc) ] &BEGIN_PROVIDER [ double precision, a_s2_i, (N_det, Nproc) ] -&BEGIN_PROVIDER [ type(selection_buffer), sb, (Nproc) ] -&BEGIN_PROVIDER [ type(selection_buffer), global_sb ] -&BEGIN_PROVIDER [ type(selection_buffer), mini_sb ] -&BEGIN_PROVIDER [ double precision, N_det_increase_factor ] implicit none - fock_diag_tmp_(:,:,:) = 0.d0 integer :: i - N_det_increase_factor = dble(N_states) - - - n_det_add = max(1, int(float(N_det) * N_det_increase_factor)) - call create_selection_buffer(n_det_add, n_det_add*2, global_sb) - call create_selection_buffer(n_det_add, n_det_add*2, mini_sb) - do i=1,Nproc - call create_selection_buffer(n_det_add, n_det_add*2, sb(i)) - end do + fock_diag_tmp_(:,:,:) = 0.d0 a_h_i = 0d0 a_s2_i = 0d0 END_PROVIDER - BEGIN_PROVIDER [ integer, N_dress_int_buffer ] -&BEGIN_PROVIDER [ integer, N_dress_double_buffer ] -&BEGIN_PROVIDER [ integer, N_dress_det_buffer ] - implicit none - N_dress_int_buffer = 1 - N_dress_double_buffer = n_det_add+N_states - N_dress_det_buffer = n_det_add -END_PROVIDER - - -subroutine generator_done(i_gen, int_buf, double_buf, det_buf, N_buf, iproc) - implicit none - integer, intent(in) :: i_gen, iproc - integer, intent(out) :: int_buf(N_dress_int_buffer), N_buf(3) - double precision, intent(out) :: double_buf(N_dress_double_buffer) - integer(bit_kind), intent(out) :: det_buf(N_int, 2, N_dress_det_buffer) - integer :: i - int_buf(:) = 0 - - call sort_selection_buffer(sb(iproc)) - - if(sb(iproc)%cur > 0) then - !$OMP CRITICAL - call merge_selection_buffers(sb(iproc), mini_sb) - !call sort_selection_buffer(mini_sb) - do i=1,Nproc - mini_sb%mini = min(sb(i)%mini, mini_sb%mini) - end do - do i=1,Nproc - sb(i)%mini = mini_sb%mini - end do - !$OMP END CRITICAL - end if - call truncate_to_mini(sb(iproc)) - det_buf(:,:,:sb(iproc)%cur) = sb(iproc)%det(:,:,:sb(iproc)%cur) - double_buf(:sb(iproc)%cur) = sb(iproc)%val(:sb(iproc)%cur) - double_buf(sb(iproc)%cur+1:sb(iproc)%cur+N_states) = slave_sum_alpha2(:,iproc) - N_buf(1) = 1 - N_buf(2) = sb(iproc)%cur+N_states - N_buf(3) = sb(iproc)%cur - - sb(iproc)%cur = 0 - slave_sum_alpha2(:,iproc) = 0d0 -end subroutine - - subroutine generator_start(i_gen, iproc) implicit none integer, intent(in) :: i_gen, iproc @@ -89,158 +19,30 @@ subroutine generator_start(i_gen, iproc) end subroutine -subroutine dress_pulled(ind, int_buf, double_buf, det_buf, N_buf) - use bitmasks - implicit none - - integer, intent(in) :: ind, N_buf(3) - integer, intent(in) :: int_buf(*) - double precision, intent(in) :: double_buf(*) - integer(bit_kind), intent(in) :: det_buf(N_int,2,*) - integer :: i - - do i=1,N_buf(3) - call add_to_selection_buffer(global_sb, det_buf(1,1,i), double_buf(i)) - end do - if(N_buf(3) + N_states /= N_buf(2)) stop "buf size" - !$OMP CRITICAL - global_sum_alpha2(:) += double_buf(N_buf(3)+1:N_buf(2)) - !$OMP END CRITICAL -end subroutine - - -subroutine delta_ij_done() - use bitmasks - implicit none - integer :: i, old_det_gen - integer(bit_kind), allocatable :: old_generators(:,:,:) - - allocate(old_generators(N_int, 2, N_det_generators)) - old_generators(:,:,:) = psi_det_generators(:,:,:N_det_generators) - old_det_gen = N_det_generators - - - ! Add buffer only when the last state is computed - call unique_selection_buffer(global_sb) - call sort_selection_buffer(global_sb) - call fill_H_apply_buffer_no_selection(global_sb%cur,global_sb%det,N_int,0) - call copy_H_apply_buffer_to_wf() - if (s2_eig.or.(N_states > 1) ) then - call make_s2_eigenfunction - endif - call undress_with_alpha(old_generators, old_det_gen, psi_det(1,1,N_det_delta_ij+1), N_det-N_det_delta_ij) - call save_wavefunction - -end subroutine - - -subroutine undress_with_alpha(old_generators, old_det_gen, alpha, n_alpha) - use bitmasks - implicit none - - integer(bit_kind), intent(in) :: alpha(N_int,2,n_alpha) - integer, intent(in) :: n_alpha - integer, allocatable :: minilist(:) - integer(bit_kind), allocatable :: det_minilist(:,:,:) - double precision, allocatable :: delta_ij_loc(:,:,:,:) - integer :: exc(0:2,2,2), h1, h2, p1, p2, s1, s2 - integer :: i, j, k, ex, n_minilist, iproc, degree - double precision :: haa, contrib, phase, c_alpha(N_states,Nproc), s_c_alpha(N_states) - logical :: ok - integer, external :: omp_get_thread_num - - integer,intent(in) :: old_det_gen - integer(bit_kind), intent(in) :: old_generators(N_int, 2, old_det_gen) - - allocate(minilist(N_det_delta_ij), det_minilist(N_int, 2, N_det_delta_ij), delta_ij_loc(N_states, N_det_delta_ij, 2, Nproc)) - - c_alpha = 0d0 - delta_ij_loc = 0d0 - - !$OMP PARALLEL DO DEFAULT(SHARED) SCHEDULE(STATIC) PRIVATE(i, j, iproc, n_minilist, ex) & - !$OMP PRIVATE(det_minilist, minilist, haa, contrib, s_c_alpha) & - !$OMP PRIVATE(exc, h1, h2, p1, p2, s1, s2, phase, degree, ok) - do i=n_alpha,1,-1 - iproc = omp_get_thread_num()+1 - if(mod(i,10000) == 0) print *, "UNDRESSING", i, "/", n_alpha, iproc - n_minilist = 0 - ok = .false. - - do j=1, old_det_gen - call get_excitation_degree(alpha(1,1,i), old_generators(1,1,j), ex, N_int) - if(ex <= 2) then - call get_excitation(old_generators(1,1,j), alpha(1,1,i), exc,degree,phase,N_int) - call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) - ok = (mo_class(h1)(1:1) == 'A' .or. mo_class(h1)(1:1) == 'I') .and. & - (mo_class(p1)(1:1) == 'A' .or. mo_class(p1)(1:1) == 'V') - if(ok .and. degree == 2) then - ok = (mo_class(h2)(1:1) == 'A' .or. mo_class(h2)(1:1) == 'I') .and. & - (mo_class(p2)(1:1) == 'A' .or. mo_class(p2)(1:1) == 'V') - end if - if(ok) exit - end if - end do - - if(.not. ok) cycle - - do j=1, N_det_delta_ij - call get_excitation_degree(alpha(1,1,i), psi_det(1,1,j), ex, N_int) - if(ex <= 2) then - n_minilist += 1 - det_minilist(:,:,n_minilist) = psi_det(:,:,j) - minilist(n_minilist) = j - end if - end do - call i_h_j(alpha(1,1,i), alpha(1,1,i), N_int, haa) - call dress_with_alpha_(N_states, N_det_delta_ij, N_int, delta_ij_loc(1,1,1,iproc), & - minilist, det_minilist, n_minilist, alpha(1,1,i), haa, contrib, s_c_alpha, iproc) - - c_alpha(:,iproc) += s_c_alpha(:)**2 - end do - !$OMP END PARALLEL DO - - do i=2,Nproc - delta_ij_loc(:,:,:,1) += delta_ij_loc(:,:,:,i) - c_alpha(:,1) += c_alpha(:,i) - end do - - - delta_ij_tmp(:,:,1) -= delta_ij_loc(:,:,1,1) - delta_ij_tmp(:,:,2) -= delta_ij_loc(:,:,2,1) - - !print *, "SUM ALPHA2 PRE", global_sum_alpha2 - !global_sum_alpha2(:) -= c_alpha(:,1) - print *, "SUM C_ALPHA^2 =", global_sum_alpha2(:) - !print *, "*** DRESSINS DIVIDED BY 1+SUM C_ALPHA^2 ***" - !do i=1,N_states - ! delta_ij_tmp(i,:,:) = delta_ij_tmp(i,:,:) / (1d0 + global_sum_alpha2(i)) - !end do - global_sum_alpha2 = 0d0 -end subroutine - - -subroutine dress_with_alpha_(Nstates,Ndet,Nint,delta_ij_loc,minilist, det_minilist, n_minilist, alpha, haa, contrib, c_alpha, iproc) +subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc) use bitmasks implicit none BEGIN_DOC !delta_ij_loc(:,:,1) : dressing column for H !delta_ij_loc(:,:,2) : dressing column for S2 + !i_gen : generator index in psi_det_generators !minilist : indices of determinants connected to alpha ( in psi_det ) !n_minilist : size of minilist !alpha : alpha determinant END_DOC - integer, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc + integer, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc, i_gen integer(bit_kind), intent(in) :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist) integer,intent(in) :: minilist(n_minilist) double precision, intent(inout) :: delta_ij_loc(Nstates,N_det,2) - double precision, intent(out) :: contrib, c_alpha(N_states) - double precision,intent(in) :: haa double precision :: hij, sij double precision, external :: diag_H_mat_elem_fock - integer :: i,j,k,l,m, l_sd + double precision :: haa, contrib, c_alpha(N_states) + double precision :: de, a_h_psi(N_states) double precision :: hdress, sdress - double precision :: de, a_h_psi(Nstates) + integer :: i, l_sd + + haa = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int) a_h_psi = 0d0 @@ -266,54 +68,20 @@ subroutine dress_with_alpha_(Nstates,Ndet,Nint,delta_ij_loc,minilist, det_minili do l_sd=1,n_minilist hdress = c_alpha(i) * a_h_i(l_sd, iproc) sdress = c_alpha(i) * a_s2_i(l_sd, iproc) - !if(c_alpha(i) * a_s2_i(l_sd, iproc) > 1d-1) then - ! call debug_det(det_minilist(1,1,l_sd), N_int) - ! call debug_det(alpha,N_int) - !end if delta_ij_loc(i, minilist(l_sd), 1) += hdress delta_ij_loc(i, minilist(l_sd), 2) += sdress end do end do -end subroutine - -subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc) - use bitmasks - implicit none - BEGIN_DOC - !delta_ij_loc(:,:,1) : dressing column for H - !delta_ij_loc(:,:,2) : dressing column for S2 - !i_gen : generator index in psi_det_generators - !minilist : indices of determinants connected to alpha ( in psi_det ) - !n_minilist : size of minilist - !alpha : alpha determinant - END_DOC - integer, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc, i_gen - integer(bit_kind), intent(in) :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist) - integer,intent(in) :: minilist(n_minilist) - double precision, intent(inout) :: delta_ij_loc(Nstates,N_det,2) - double precision, external :: diag_H_mat_elem_fock - double precision :: haa, contrib, c_alpha(N_states) - - - - haa = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int) - - call dress_with_alpha_(Nstates, Ndet, Nint, delta_ij_loc, minilist, det_minilist, n_minilist, alpha, haa, contrib, c_alpha, iproc) - slave_sum_alpha2(:,iproc) += c_alpha(:)**2 - if(contrib < sb(iproc)%mini) then - call add_to_selection_buffer(sb(iproc), alpha, contrib) - end if end subroutine BEGIN_PROVIDER [ logical, initialize_E0_denominator ] - implicit none - BEGIN_DOC - ! If true, initialize pt2_E0_denominator - END_DOC - initialize_E0_denominator = .True. + implicit none + BEGIN_DOC + ! If true, initialize pt2_E0_denominator + END_DOC + initialize_E0_denominator = .True. END_PROVIDER - diff --git a/plugins/shiftedbk/shifted_bk_slave.irp.f b/plugins/shiftedbk/shifted_bk_slave.irp.f index 901940ed..5e559402 100644 --- a/plugins/shiftedbk/shifted_bk_slave.irp.f +++ b/plugins/shiftedbk/shifted_bk_slave.irp.f @@ -1,15 +1,170 @@ -program shifted_bk +program shifted_bk_slave implicit none BEGIN_DOC -! Helper subroutine to compute the dress in distributed mode. +! Helper program to compute the dress in distributed mode. END_DOC - - PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique - PROVIDE psi_bilinear_matrix_rows psi_det_sorted_gen_order psi_bilinear_matrix_order - PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns - PROVIDE psi_bilinear_matrix_transp_order - !call diagonalize_CI() - call dress_slave() + read_wf = .False. + distributed_davidson = .False. + SOFT_TOUCH read_wf distributed_davidson + call provide_all + call switch_qp_run_to_master + call run_w end +subroutine provide_all + PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context N_states_diag + PROVIDE dress_e0_denominator mo_tot_num N_int ci_energy mpi_master zmq_state zmq_context + PROVIDE psi_det psi_coef threshold_generators threshold_selectors state_average_weight + PROVIDE N_det_selectors dress_stoch_istate N_det +end + +subroutine run_w + use f77_zmq + + implicit none + IRP_IF MPI + include 'mpif.h' + IRP_ENDIF + + integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket + integer(ZMQ_PTR) :: zmq_to_qp_run_socket + double precision :: energy(N_states) + character*(64) :: states(3) + character*(64) :: old_state + integer :: rc, i, ierr + double precision :: t0, t1 + + integer, external :: zmq_get_dvector, zmq_get_N_det_generators + integer, external :: zmq_get_ivector + integer, external :: zmq_get_psi, zmq_get_N_det_selectors, zmq_get_int + integer, external :: zmq_get_N_states_diag + + zmq_context = f77_zmq_ctx_new () + states(1) = 'selection' + states(2) = 'davidson' + states(3) = 'dress' + old_state = 'Waiting' + + zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() + + PROVIDE psi_det psi_coef threshold_generators threshold_selectors state_average_weight mpi_master + PROVIDE zmq_state N_det_selectors dress_stoch_istate N_det dress_e0_denominator + PROVIDE N_det_generators N_states N_states_diag + IRP_IF MPI + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + do + + if (mpi_master) then + call wait_for_states(states,zmq_state,size(states)) + if (zmq_state(1:64) == old_state(1:64)) then + call sleep(1) + cycle + else + old_state(1:64) = zmq_state(1:64) + endif + print *, trim(zmq_state) + endif + + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + call MPI_BCAST (zmq_state, 128, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here, 'error in broadcast of zmq_state' + endif + IRP_ENDIF + + if(zmq_state(1:7) == 'Stopped') then + exit + endif + + + if (zmq_state(1:8) == 'davidson') then + + ! Davidson + ! -------- + + call wall_time(t0) + if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle + if (zmq_get_N_states_diag(zmq_to_qp_run_socket,1) == -1) cycle + if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states_diag) == -1) cycle + + call wall_time(t1) + if (mpi_master) then + call write_double(6,(t1-t0),'Broadcast time') + endif + + call omp_set_nested(.True.) + call davidson_slave_tcp(0) + call omp_set_nested(.False.) + print *, 'Davidson done' + IRP_IF MPI + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here, 'error in barrier' + endif + IRP_ENDIF + print *, 'All Davidson done' + + else if (zmq_state(1:5) == 'dress') then + + ! Dress + ! --- + + call wall_time(t0) + if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle + + if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle + + if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle + + if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) cycle + + if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_selectors',threshold_selectors,1) == -1) cycle + + if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle + + if (zmq_get_int(zmq_to_qp_run_socket,1,'dress_stoch_istate',dress_stoch_istate) == -1) cycle + + if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle + + psi_energy(1:N_states) = energy(1:N_states) + TOUCH psi_energy state_average_weight dress_stoch_istate threshold_selectors threshold_generators + if (mpi_master) then + print *, 'N_det', N_det + print *, 'N_det_generators', N_det_generators + print *, 'N_det_selectors', N_det_selectors + print *, 'psi_energy', psi_energy + print *, 'dress_stoch_istate', dress_stoch_istate + print *, 'state_average_weight', state_average_weight + endif + + call wall_time(t1) + call write_double(6,(t1-t0),'Broadcast time') + + call dress_slave_tcp(0, energy) + + + IRP_IF MPI + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here, 'error in barrier' + endif + IRP_ENDIF + print *, 'All dress done' + + endif + + end do + IRP_IF MPI + call MPI_finalize(ierr) + IRP_ENDIF +end + + + + diff --git a/scripts/ezfio_interface/ezfio_generate_provider.py b/scripts/ezfio_interface/ezfio_generate_provider.py index 4a8e7ec4..d6dcc716 100755 --- a/scripts/ezfio_interface/ezfio_generate_provider.py +++ b/scripts/ezfio_interface/ezfio_generate_provider.py @@ -32,6 +32,10 @@ BEGIN_PROVIDER [ %(type)s, %(name)s %(size)s ] stop 1 endif endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr diff --git a/src/Bitmask/bitmasks.irp.f b/src/Bitmask/bitmasks.irp.f index fcfe03c8..d5472a25 100644 --- a/src/Bitmask/bitmasks.irp.f +++ b/src/Bitmask/bitmasks.irp.f @@ -127,6 +127,10 @@ BEGIN_PROVIDER [ integer, N_generators_bitmask ] ASSERT (N_generators_bitmask > 0) call write_int(6,N_generators_bitmask,'N_generators_bitmask') endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr @@ -170,6 +174,10 @@ BEGIN_PROVIDER [ integer, N_generators_bitmask_restart ] ASSERT (N_generators_bitmask_restart > 0) call write_int(6,N_generators_bitmask_restart,'N_generators_bitmask_restart') endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr @@ -244,6 +252,10 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask_restart, (N_int,2,6,N_gen enddo enddo endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr @@ -313,6 +325,10 @@ if (mpi_master) then enddo enddo endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr @@ -354,6 +370,10 @@ BEGIN_PROVIDER [ integer, N_cas_bitmask ] call write_int(6,N_cas_bitmask,'N_cas_bitmask') endif ASSERT (N_cas_bitmask > 0) + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr @@ -407,6 +427,10 @@ BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ] enddo write(*,*) 'Read CAS bitmask' endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr diff --git a/src/Bitmask/mpi.irp.f b/src/Bitmask/mpi.irp.f index 18af1ca3..be10f07a 100644 --- a/src/Bitmask/mpi.irp.f +++ b/src/Bitmask/mpi.irp.f @@ -21,11 +21,15 @@ END_PROVIDER subroutine broadcast_chunks_bit_kind(A, LDA) use bitmasks implicit none - integer, intent(in) :: LDA + integer*8, intent(in) :: LDA integer(bit_kind), intent(inout) :: A(LDA) BEGIN_DOC ! Broadcast with chunks of ~2GB END_DOC + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: i, sze, ierr diff --git a/src/Davidson/EZFIO.cfg b/src/Davidson/EZFIO.cfg index 49a0f778..315588c1 100644 --- a/src/Davidson/EZFIO.cfg +++ b/src/Davidson/EZFIO.cfg @@ -8,7 +8,7 @@ default: 1.e-12 type: States_number doc: Number of states to consider during the Davdison diagonalization default: 4 -interface: ezfio,provider,ocaml +interface: ezfio,ocaml [davidson_sze_max] type: Strictly_positive_int diff --git a/src/Davidson/davidson_parallel.irp.f b/src/Davidson/davidson_parallel.irp.f index 15eede23..889eb750 100644 --- a/src/Davidson/davidson_parallel.irp.f +++ b/src/Davidson/davidson_parallel.irp.f @@ -13,7 +13,6 @@ end subroutine davidson_slave_tcp(i) implicit none integer, intent(in) :: i - call davidson_run_slave(0,i) end @@ -36,6 +35,8 @@ subroutine davidson_run_slave(thread,iproc) integer, external :: connect_to_taskserver + + if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) endif @@ -74,23 +75,35 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze, ! Get wave function (u_t) ! ----------------------- - integer :: rc + integer :: rc, ni, nj integer*8 :: rc8 integer :: N_states_read, N_det_read, psi_det_size_read integer :: N_det_selectors_read, N_det_generators_read double precision, allocatable :: energy(:) integer, external :: zmq_get_dvector + integer, external :: zmq_get_dmatrix allocate(u_t(N_st,N_det)) allocate (energy(N_st)) - if (zmq_get_dvector(zmq_to_qp_run_socket, worker_id, 'u_t', u_t, size(u_t)) == -1) then + ! Warning : dimensions are modified for efficiency, It is OK since we get the + ! full matrix + if (size(u_t,kind=8) < 8388608_8) then + ni = size(u_t) + nj = 1 + else + ni = 8388608 + nj = size(u_t,kind=8)/8388608_8 + 1 + endif + if (zmq_get_dmatrix(zmq_to_qp_run_socket, worker_id, 'u_t', u_t, ni, nj, size(u_t,kind=8)) == -1) then + print *, irp_here, ': Unable to get u_t' deallocate(u_t,energy) return endif if (zmq_get_dvector(zmq_to_qp_run_socket, worker_id, 'energy', energy, size(energy)) == -1) then + print *, irp_here, ': Unable to get energy' deallocate(u_t,energy) return endif @@ -99,7 +112,7 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze, include 'mpif.h' integer :: ierr - call broadcast_chunks_double(u_t,size(u_t)) + call broadcast_chunks_double(u_t,size(u_t,kind=8)) IRP_ENDIF @@ -111,7 +124,6 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze, do integer, external :: get_task_from_taskserver integer, external :: task_done_to_taskserver - call sleep(1) if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, msg) == -1) then exit endif @@ -305,11 +317,12 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze) call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'davidson') character*(512) :: task - integer :: rc + integer :: rc, ni, nj integer*8 :: rc8 double precision :: energy(N_st) integer, external :: zmq_put_dvector, zmq_put_psi, zmq_put_N_states_diag + integer, external :: zmq_put_dmatrix energy = 0.d0 @@ -322,7 +335,16 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze) if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',energy,size(energy)) == -1) then stop 'Unable to put energy on ZMQ server' endif - if (zmq_put_dvector(zmq_to_qp_run_socket, 1, 'u_t', u_t, size(u_t)) == -1) then + if (size(u_t) < 8388608) then + ni = size(u_t) + nj = 1 + else + ni = 8388608 + nj = size(u_t)/8388608 + 1 + endif + ! Warning : dimensions are modified for efficiency, It is OK since we get the + ! full matrix + if (zmq_put_dmatrix(zmq_to_qp_run_socket, 1, 'u_t', u_t, ni, nj, size(u_t,kind=8)) == -1) then stop 'Unable to put u_t on ZMQ server' endif @@ -333,14 +355,13 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze) ! ============ integer :: istep, imin, imax, ishift - double precision :: w, max_workload, N_det_inv, di + double precision :: w, max_workload, N_det_inv integer, external :: add_task_to_taskserver w = 0.d0 istep=1 ishift=0 imin=1 N_det_inv = 1.d0/dble(N_det) - di = dble(N_det) max_workload = 50000.d0 do imax=1,N_det w = w + 1.d0 @@ -467,10 +488,13 @@ integer function zmq_get_N_states_diag(zmq_to_qp_run_socket, worker_id) if (rc /= 4) go to 10 endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr - call MPI_BCAST (zmq_get_N_states_diag, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) if (ierr /= MPI_SUCCESS) then print *, irp_here//': Unable to broadcast N_states' @@ -484,6 +508,7 @@ integer function zmq_get_N_states_diag(zmq_to_qp_run_socket, worker_id) endif endif IRP_ENDIF + TOUCH N_states_diag return diff --git a/src/Davidson/input.irp.f b/src/Davidson/input.irp.f new file mode 100644 index 00000000..2904176c --- /dev/null +++ b/src/Davidson/input.irp.f @@ -0,0 +1,39 @@ +BEGIN_PROVIDER [ integer, n_states_diag ] + implicit none + BEGIN_DOC +! Number of states to consider during the Davdison diagonalization + END_DOC + + logical :: has + PROVIDE ezfio_filename + if (mpi_master) then + + call ezfio_has_davidson_n_states_diag(has) + if (has) then + call ezfio_get_davidson_n_states_diag(n_states_diag) + else + print *, 'davidson/n_states_diag not found in EZFIO file' + stop 1 + endif + n_states_diag = max(N_states, N_states_diag) + endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( n_states_diag, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read n_states_diag with MPI' + endif + IRP_ENDIF + + call write_time(6) + if (mpi_master) then + write(6, *) 'Read n_states_diag' + endif + +END_PROVIDER + diff --git a/src/DavidsonUndressed/diag_restart_save_all_states.irp.f b/src/DavidsonUndressed/diag_restart_save_all_states.irp.f index 3bdc37c5..9701acc4 100644 --- a/src/DavidsonUndressed/diag_restart_save_all_states.irp.f +++ b/src/DavidsonUndressed/diag_restart_save_all_states.irp.f @@ -9,8 +9,6 @@ subroutine routine implicit none call diagonalize_CI print*,'N_det = ',N_det - call save_wavefunction_general(N_det,N_states_diag,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted) - - + call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted) end diff --git a/src/DavidsonUndressed/print_energy.irp.f b/src/DavidsonUndressed/print_energy.irp.f index ae6f1da2..d694cb6c 100644 --- a/src/DavidsonUndressed/print_energy.irp.f +++ b/src/DavidsonUndressed/print_energy.irp.f @@ -2,7 +2,12 @@ program print_energy implicit none read_wf = .true. touch read_wf + provide mo_bielec_integrals_in_map + double precision :: time1, time0 + call wall_time(time0) call routine + call wall_time(time1) + print *, 'Wall time :' , time1 - time0 end subroutine routine diff --git a/src/Determinants/density_matrix.irp.f b/src/Determinants/density_matrix.irp.f index c7afebc6..0511b455 100644 --- a/src/Determinants/density_matrix.irp.f +++ b/src/Determinants/density_matrix.irp.f @@ -398,7 +398,7 @@ BEGIN_PROVIDER [ double precision, c0_weight, (N_states) ] do i=1,N_states c0_weight(i) = 1.d-31 c = maxval(psi_coef(:,i) * psi_coef(:,i)) - c0_weight(i) = 1.d0/c + c0_weight(i) = 1.d0/(c+1.d-20) c0_weight(i) = min(c0_weight(i), 100.d0) enddo if (mpi_master) then diff --git a/src/Determinants/determinants.irp.f b/src/Determinants/determinants.irp.f index 3db76eef..ab0799ab 100644 --- a/src/Determinants/determinants.irp.f +++ b/src/Determinants/determinants.irp.f @@ -45,6 +45,10 @@ BEGIN_PROVIDER [ integer, N_det ] endif call write_int(6,N_det,'Number of determinants') endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr @@ -89,6 +93,10 @@ BEGIN_PROVIDER [ integer, psi_det_size ] psi_det_size = max(psi_det_size,100000) call write_int(6,psi_det_size,'Dimension of the psi arrays') endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr @@ -154,6 +162,10 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ] enddo endif endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr @@ -212,6 +224,10 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ] endif endif endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr @@ -520,7 +536,7 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef) call ezfio_set_determinants_mo_label(mo_label) allocate (psi_det_save(N_int,2,ndet)) - !$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(i,j,k) SHARED(psi_det_save,psidet,ndet,N_int) + !$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(i,j,k) SHARED(psi_det_save,psidet,ndet,N_int,accu_norm) do i=1,ndet do j=1,2 do k=1,N_int @@ -533,23 +549,18 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef) deallocate (psi_det_save) allocate (psi_coef_save(ndet,nstates)) - double precision :: accu_norm(nstates) - accu_norm = 0.d0 + double precision :: accu_norm do k=1,nstates + accu_norm = 0.d0 do i=1,ndet - accu_norm(k) = accu_norm(k) + psicoef(i,k) * psicoef(i,k) - psi_coef_save(i,k) = psicoef(i,k) + accu_norm = accu_norm + psicoef(i,k) * psicoef(i,k) enddo - if (accu_norm(k) == 0.d0) then - accu_norm(k) = 1.e-12 + if (accu_norm == 0.d0) then + accu_norm = 1.e-12 endif - enddo - do k = 1, nstates - accu_norm(k) = 1.d0/dsqrt(accu_norm(k)) - enddo - do k=1,nstates + accu_norm = 1.d0/dsqrt(accu_norm) do i=1,ndet - psi_coef_save(i,k) = psi_coef_save(i,k) * accu_norm(k) + psi_coef_save(i,k) = psicoef(i,k) * accu_norm enddo enddo diff --git a/src/Determinants/occ_pattern.irp.f b/src/Determinants/occ_pattern.irp.f index 8250823a..a6c4267a 100644 --- a/src/Determinants/occ_pattern.irp.f +++ b/src/Determinants/occ_pattern.irp.f @@ -51,9 +51,10 @@ subroutine occ_pattern_to_dets(o,d,sze,n_alpha,Nint) integer(bit_kind),intent(in) :: o(Nint,2) integer(bit_kind),intent(out) :: d(Nint,2,sze) - integer :: i, k, nt, na, nd, amax + integer :: i, l, k, nt, na, nd, amax integer :: list_todo(2*n_alpha) integer :: list_a(2*n_alpha) + integer :: ishift amax = n_alpha do k=1,Nint @@ -69,7 +70,7 @@ subroutine occ_pattern_to_dets(o,d,sze,n_alpha,Nint) sze = nd - integer :: ne(2), l + integer :: ne(2) l=0 do i=1,nd ne(1) = 0 @@ -90,6 +91,7 @@ subroutine occ_pattern_to_dets(o,d,sze,n_alpha,Nint) end + recursive subroutine rec_occ_pattern_to_dets(list_todo,nt,list_a,na,d,nd,sze,amax,Nint) use bitmasks implicit none @@ -98,6 +100,7 @@ recursive subroutine rec_occ_pattern_to_dets(list_todo,nt,list_a,na,d,nd,sze,am integer,intent(inout) :: list_todo(nt) integer, intent(inout) :: list_a(na+1),nd integer(bit_kind),intent(inout) :: d(Nint,2,sze) + integer :: iint, ipos, i,j,k if (na == amax) then nd += 1 @@ -106,14 +109,17 @@ recursive subroutine rec_occ_pattern_to_dets(list_todo,nt,list_a,na,d,nd,sze,am print *, irp_here, ': sze = ', sze stop 'bug in rec_occ_pattern_to_dets' endif - if (na > 0) then - call list_to_bitstring( d(1,1,nd), list_a, na, Nint) - endif - if (nt > 0) then - call list_to_bitstring( d(1,2,nd), list_todo, nt, Nint) - endif + do i=1,na + iint = ishft(list_a(i)-1,-bit_kind_shift) + 1 + ipos = list_a(i)-ishft((iint-1),bit_kind_shift)-1 + d(iint,1,nd) = ibset( d(iint,1,nd), ipos ) + enddo + do i=1,nt + iint = ishft(list_todo(i)-1,-bit_kind_shift) + 1 + ipos = list_todo(i)-ishft((iint-1),bit_kind_shift)-1 + d(iint,2,nd) = ibset( d(iint,2,nd), ipos ) + enddo else - integer :: i, j, k integer, allocatable :: list_todo_tmp(:) allocate (list_todo_tmp(nt)) do i=1,nt @@ -248,6 +254,55 @@ end END_PROVIDER +BEGIN_PROVIDER [ integer, det_to_occ_pattern, (N_det) ] + implicit none + BEGIN_DOC + ! Returns the index of the occupation pattern for each determinant + END_DOC + integer :: i,j,k + integer(bit_kind) :: occ(N_int,2) + logical :: found + !$OMP PARALLEL DO DEFAULT(SHARED) & + !$OMP PRIVATE(i,k,j,found,occ) + do i=1,N_det + do k = 1, N_int + occ(k,1) = ieor(psi_det(k,1,i),psi_det(k,2,i)) + occ(k,2) = iand(psi_det(k,1,i),psi_det(k,2,i)) + enddo + do j=1,N_occ_pattern + found = .True. + do k=1,N_int + if ( (occ(k,1) /= psi_occ_pattern(k,1,j)) & + .or. (occ(k,2) /= psi_occ_pattern(k,2,j)) ) then + found = .False. + exit + endif + enddo + if (found) then + det_to_occ_pattern(i) = j + exit + endif + enddo + enddo + !$OMP END PARALLEL DO +END_PROVIDER + +BEGIN_PROVIDER [ double precision, weight_occ_pattern, (N_occ_pattern,N_states) ] + implicit none + BEGIN_DOC + ! Weight of the occupation patterns in the wave function + END_DOC + integer :: i,j,k + weight_occ_pattern = 0.d0 + do i=1,N_det + j = det_to_occ_pattern(i) + do k=1,N_states + weight_occ_pattern(j,k) += psi_coef(i,k) * psi_coef(i,k) + enddo + enddo +END_PROVIDER + + subroutine make_s2_eigenfunction implicit none integer :: i,j,k @@ -268,7 +323,7 @@ subroutine make_s2_eigenfunction smax = s ithread=0 !$ ithread = omp_get_thread_num() - !$OMP DO + !$OMP DO SCHEDULE (dynamic,1000) do i=1,N_occ_pattern call occ_pattern_to_dets_size(psi_occ_pattern(1,1,i),s,elec_alpha_num,N_int) s += 1 @@ -281,10 +336,7 @@ subroutine make_s2_eigenfunction do j=1,s if (.not. is_in_wavefunction(d(1,1,j), N_int) ) then N_det_new += 1 - do k=1,N_int - det_buffer(k,1,N_det_new) = d(k,1,j) - det_buffer(k,2,N_det_new) = d(k,2,j) - enddo + det_buffer(:,:,N_det_new) = d(:,:,j) if (N_det_new == bufsze) then call fill_H_apply_buffer_no_selection(bufsze,det_buffer,N_int,ithread) N_det_new = 0 diff --git a/src/Determinants/slater_rules.irp.f b/src/Determinants/slater_rules.irp.f index 2d42e849..d111be7c 100644 --- a/src/Determinants/slater_rules.irp.f +++ b/src/Determinants/slater_rules.irp.f @@ -167,7 +167,7 @@ subroutine decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) end select end -subroutine get_double_excitation_ref(det1,det2,exc,phase,Nint) +subroutine get_double_excitation(det1,det2,exc,phase,Nint) use bitmasks implicit none BEGIN_DOC @@ -335,112 +335,6 @@ subroutine get_phasemask_bit(det1, pm, Nint) end subroutine -subroutine get_double_excitation(det1,det2,exc,phase,Nint) - use bitmasks - implicit none - BEGIN_DOC - ! Returns the two excitation operators between two doubly excited determinants and the phase - END_DOC - integer, intent(in) :: Nint - integer(bit_kind), intent(in) :: det1(Nint,2) - integer(bit_kind), intent(in) :: det2(Nint,2) - integer, intent(out) :: exc(0:2,2,2) - double precision, intent(out) :: phase - integer :: tz - integer :: l, ispin, idx_hole, idx_particle, ishift - integer :: nperm - integer :: i,j,k,m,n - integer :: high, low - integer :: a,b,c,d - integer(bit_kind) :: hole, particle, tmp, pm(Nint,2) - double precision, parameter :: phase_dble(0:1) = (/ 1.d0, -1.d0 /) - double precision :: refaz - logical :: ok - - ASSERT (Nint > 0) - - !do ispin=1,2 - !tmp = 0_8 - !do i=1,Nint - ! pm(i,ispin) = xor(det1(i,ispin), ishft(det1(i,ispin), 1)) - ! pm(i,ispin) = xor(pm(i,ispin), ishft(pm(i,ispin), 2)) - ! pm(i,ispin) = xor(pm(i,ispin), ishft(pm(i,ispin), 4)) - ! pm(i,ispin) = xor(pm(i,ispin), ishft(pm(i,ispin), 8)) - ! pm(i,ispin) = xor(pm(i,ispin), ishft(pm(i,ispin), 16)) - ! pm(i,ispin) = xor(pm(i,ispin), ishft(pm(i,ispin), 32)) - ! pm(i,ispin) = xor(pm(i,ispin), tmp) - ! if(iand(popcnt(det1(i,ispin)), 1) == 1) tmp = not(tmp) - !end do - !end do - call get_phasemask_bit(det1, pm, Nint) - nperm = 0 - exc(0,1,1) = 0 - exc(0,2,1) = 0 - exc(0,1,2) = 0 - exc(0,2,2) = 0 - do ispin = 1,2 - idx_particle = 0 - idx_hole = 0 - ishift = 1-bit_kind_size - !par = 0 - do l=1,Nint - ishift = ishift + bit_kind_size - if (det1(l,ispin) == det2(l,ispin)) then - cycle - endif - tmp = xor( det1(l,ispin), det2(l,ispin) ) - particle = iand(tmp, det2(l,ispin)) - hole = iand(tmp, det1(l,ispin)) - do while (particle /= 0_bit_kind) - tz = trailz(particle) - nperm = nperm + iand(ishft(pm(l,ispin), -tz), 1) - idx_particle = idx_particle + 1 - exc(0,2,ispin) = exc(0,2,ispin) + 1 - exc(idx_particle,2,ispin) = tz+ishift - particle = iand(particle,particle-1_bit_kind) - enddo - if (iand(exc(0,1,ispin),exc(0,2,ispin))==2) then ! exc(0,1,ispin)==2 or exc(0,2,ispin)==2 - exit - endif - do while (hole /= 0_bit_kind) - tz = trailz(hole) - nperm = nperm + iand(ishft(pm(l,ispin), -tz), 1) - idx_hole = idx_hole + 1 - exc(0,1,ispin) = exc(0,1,ispin) + 1 - exc(idx_hole,1,ispin) = tz+ishift - hole = iand(hole,hole-1_bit_kind) - enddo - if (iand(exc(0,1,ispin),exc(0,2,ispin))==2) then ! exc(0,1,ispin)==2 or exc(0,2,ispin) - exit - endif - enddo - - select case (exc(0,1,ispin)) - case(0) - cycle - - case(1) - if(exc(1,1,ispin) < exc(1,2,ispin)) nperm = nperm+1 - - case (2) - a = exc(1,1,ispin) - b = exc(1,2,ispin) - c = exc(2,1,ispin) - d = exc(2,2,ispin) - - if(min(a,c) > max(b,d) .or. min(b,d) > max(a,c) .or. (a-b)*(c-d)<0) then - nperm = nperm + 1 - end if - exit - end select - - enddo - phase = phase_dble(iand(nperm,1)) - !call get_double_excitation_ref(det1,det2,exc,refaz,Nint) - !if(phase == refaz) then - ! print *, "phase", phase, refaz, n, exc(0,1,1) - !end if -end subroutine get_mono_excitation(det1,det2,exc,phase,Nint) use bitmasks diff --git a/src/Determinants/truncate_wf.irp.f b/src/Determinants/truncate_wf.irp.f index 320e07c2..6d5e2c98 100644 --- a/src/Determinants/truncate_wf.irp.f +++ b/src/Determinants/truncate_wf.irp.f @@ -1,12 +1,17 @@ program s2_eig_restart implicit none read_wf = .True. - call routine + if (s2_eig) then + call routine_s2 + else + call routine + endif end + subroutine routine implicit none integer :: ndet_max - print*, 'How many determinants would you like ?' + print*, 'Max number of determinants ?' read(5,*)ndet_max integer(bit_kind), allocatable :: psi_det_tmp(:,:,:) double precision, allocatable :: psi_coef_tmp(:,:) @@ -34,6 +39,53 @@ subroutine routine enddo enddo - call save_wavefunction_general(ndet_max,N_states,psi_det_tmp,N_det_max,psi_coef_tmp) + call save_wavefunction_general(ndet_max,N_states,psi_det_tmp,size(psi_coef_tmp,1),psi_coef_tmp) + +end + +subroutine routine_s2 + implicit none + integer :: ndet_max + double precision :: wmin + integer(bit_kind), allocatable :: psi_det_tmp(:,:,:) + double precision, allocatable :: psi_coef_tmp(:,:) + integer :: i,j,k + double precision :: accu(N_states) + + print*, 'Min weight of the occupation pattern ?' + read(5,*) wmin + + ndet_max = 0 + do i=1,N_det + if (maxval(weight_occ_pattern( det_to_occ_pattern(i),:)) < wmin) cycle + ndet_max = ndet_max+1 + enddo + + allocate(psi_det_tmp(N_int,2,ndet_max),psi_coef_tmp(ndet_max, N_states)) + + accu = 0.d0 + k=0 + do i = 1, N_det + if (maxval(weight_occ_pattern( det_to_occ_pattern(i),:)) < wmin) cycle + k = k+1 + do j = 1, N_int + psi_det_tmp(j,1,k) = psi_det(j,1,i) + psi_det_tmp(j,2,k) = psi_det(j,2,i) + enddo + do j = 1, N_states + psi_coef_tmp(k,j) = psi_coef(i,j) + accu(j) += psi_coef_tmp(k,j) **2 + enddo + enddo + do j = 1, N_states + accu(j) = 1.d0/dsqrt(accu(j)) + enddo + do j = 1, N_states + do i = 1, ndet_max + psi_coef_tmp(i,j) = psi_coef_tmp(i,j) * accu(j) + enddo + enddo + + call save_wavefunction_general(ndet_max,N_states,psi_det_tmp,size(psi_coef_tmp,1),psi_coef_tmp) end diff --git a/src/Determinants/zmq.irp.f b/src/Determinants/zmq.irp.f index e8edc1a8..97af6210 100644 --- a/src/Determinants/zmq.irp.f +++ b/src/Determinants/zmq.irp.f @@ -11,8 +11,8 @@ integer function zmq_put_psi(zmq_to_qp_run_socket,worker_id) integer, external :: zmq_put_N_states integer, external :: zmq_put_N_det integer, external :: zmq_put_psi_det_size - integer, external :: zmq_put_psi_det - integer, external :: zmq_put_psi_coef + integer*8, external :: zmq_put_psi_det + integer*8, external :: zmq_put_psi_coef zmq_put_psi = 0 if (zmq_put_N_states(zmq_to_qp_run_socket, worker_id) == -1) then @@ -112,6 +112,10 @@ integer function zmq_get_$X(zmq_to_qp_run_socket, worker_id) endif 10 continue + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr @@ -136,7 +140,7 @@ psi_det_size ;; END_TEMPLATE -integer function zmq_put_psi_det(zmq_to_qp_run_socket,worker_id) +integer*8 function zmq_put_psi_det(zmq_to_qp_run_socket,worker_id) use f77_zmq implicit none BEGIN_DOC @@ -144,33 +148,24 @@ integer function zmq_put_psi_det(zmq_to_qp_run_socket,worker_id) END_DOC integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket integer, intent(in) :: worker_id - integer :: rc integer*8 :: rc8 character*(256) :: msg - zmq_put_psi_det = 0 + integer*8 :: zmq_put_i8matrix + integer :: ni, nj - write(msg,'(A,1X,I8,1X,A200)') 'put_data '//trim(zmq_state), worker_id, 'psi_det' - rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE) - if (rc /= len(trim(msg))) then - zmq_put_psi_det = -1 - return - endif - - rc8 = f77_zmq_send8(zmq_to_qp_run_socket,psi_det,int(N_int*2_8*N_det*bit_kind,8),0) - if (rc8 /= N_int*2_8*N_det*bit_kind) then - zmq_put_psi_det = -1 - return - endif - - rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) - if (msg(1:rc) /= 'put_data_reply ok') then - zmq_put_psi_det = -1 - return + if (size(psi_det,kind=8) <= 8388608_8) then + ni = size(psi_det,kind=4) + nj = 1 + else + ni = 8388608_8 + nj = int(size(psi_det,kind=8)/8388608_8,4) + 1 endif + rc8 = zmq_put_i8matrix(zmq_to_qp_run_socket, 1, 'psi_det', psi_det, ni, nj, size(psi_det,kind=8)) + zmq_put_psi_det = rc8 end -integer function zmq_put_psi_coef(zmq_to_qp_run_socket,worker_id) +integer*8 function zmq_put_psi_coef(zmq_to_qp_run_socket,worker_id) use f77_zmq implicit none BEGIN_DOC @@ -178,31 +173,75 @@ integer function zmq_put_psi_coef(zmq_to_qp_run_socket,worker_id) END_DOC integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket integer, intent(in) :: worker_id - integer :: rc integer*8 :: rc8 character*(256) :: msg zmq_put_psi_coef = 0 - write(msg,'(A,1X,I8,1X,A200)') 'put_data '//trim(zmq_state), worker_id, 'psi_coef' - rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE) - if (rc /= len(trim(msg))) then - zmq_put_psi_coef = -1 - return - endif + integer*8 :: zmq_put_dmatrix + integer :: ni, nj - rc8 = f77_zmq_send8(zmq_to_qp_run_socket,psi_coef,int(psi_det_size*N_states*8_8,8),0) - if (rc8 /= psi_det_size*N_states*8_8) then - zmq_put_psi_coef = -1 - return + if (size(psi_coef,kind=8) <= 8388608_8) then + ni = size(psi_coef,kind=4) + nj = 1 + else + ni = 8388608 + nj = int(size(psi_coef,kind=8)/8388608_8,4) + 1 endif + rc8 = zmq_put_dmatrix(zmq_to_qp_run_socket, 1, 'psi_coef', psi_coef, ni, nj, size(psi_coef,kind=8) ) + zmq_put_psi_coef = rc8 +end - rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) - if (msg(1:rc) /= 'put_data_reply ok') then - zmq_put_psi_coef = -1 - return +integer*8 function zmq_get_psi_det(zmq_to_qp_run_socket,worker_id) + use f77_zmq + implicit none + BEGIN_DOC +! Get psi_det on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer*8 :: rc8 + character*(256) :: msg + + integer*8 :: zmq_get_i8matrix + integer :: ni, nj + + if (size(psi_det,kind=8) <= 8388608_8) then + ni = size(psi_det,kind=4) + nj = 1 + else + ni = 8388608 + nj = int(size(psi_det,kind=8)/8388608_8,4) + 1 endif + rc8 = zmq_get_i8matrix(zmq_to_qp_run_socket, 1, 'psi_det', psi_det, ni, nj, size(psi_det,kind=8)) + zmq_get_psi_det = rc8 +end +integer*8 function zmq_get_psi_coef(zmq_to_qp_run_socket,worker_id) + use f77_zmq + implicit none + BEGIN_DOC +! get psi_coef on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer*8 :: rc8 + character*(256) :: msg + + zmq_get_psi_coef = 0_8 + + integer*8 :: zmq_get_dmatrix + integer :: ni, nj + + if (size(psi_coef,kind=8) <= 8388608_8) then + ni = size(psi_coef,kind=4) + nj = 1 + else + ni = 8388608 + nj = int(size(psi_coef,kind=8)/8388608_8,4) + 1 + endif + rc8 = zmq_get_dmatrix(zmq_to_qp_run_socket, 1, 'psi_coef', psi_coef, ni, nj, size(psi_coef,kind=8) ) + zmq_get_psi_coef = rc8 end !--------------------------------------------------------------------------- @@ -220,8 +259,8 @@ integer function zmq_get_psi(zmq_to_qp_run_socket, worker_id) integer, external :: zmq_get_N_states integer, external :: zmq_get_N_det integer, external :: zmq_get_psi_det_size - integer, external :: zmq_get_psi_det - integer, external :: zmq_get_psi_coef + integer*8, external :: zmq_get_psi_det + integer*8, external :: zmq_get_psi_coef zmq_get_psi = 0 @@ -238,21 +277,21 @@ integer function zmq_get_psi(zmq_to_qp_run_socket, worker_id) return endif - if (size(psi_det) /= N_int*2_8*psi_det_size*bit_kind) then + if (size(psi_det,kind=8) /= N_int*2_8*psi_det_size*bit_kind) then deallocate(psi_det) allocate(psi_det(N_int,2,psi_det_size)) endif - if (size(psi_coef) /= psi_det_size*N_states) then + if (size(psi_coef,kind=8) /= psi_det_size*N_states) then deallocate(psi_coef) allocate(psi_coef(psi_det_size,N_states)) endif - if (zmq_get_psi_det(zmq_to_qp_run_socket, worker_id) == -1) then + if (zmq_get_psi_det(zmq_to_qp_run_socket, worker_id) == -1_8) then zmq_get_psi = -1 return endif - if (zmq_get_psi_coef(zmq_to_qp_run_socket, worker_id) == -1) then + if (zmq_get_psi_coef(zmq_to_qp_run_socket, worker_id) == -1_8) then zmq_get_psi = -1 return endif @@ -261,101 +300,5 @@ integer function zmq_get_psi(zmq_to_qp_run_socket, worker_id) end -integer function zmq_get_psi_det(zmq_to_qp_run_socket, worker_id) - use f77_zmq - implicit none - BEGIN_DOC -! Get psi_det from the qp_run scheduler - END_DOC - integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket - integer, intent(in) :: worker_id - integer :: rc - integer*8 :: rc8 - character*(256) :: msg - - PROVIDE zmq_state - zmq_get_psi_det = 0 - if (mpi_master) then - write(msg,'(A,1X,I8,1X,A200)') 'get_data '//trim(zmq_state), worker_id, 'psi_det' - rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0) - if (rc /= len(trim(msg))) then - zmq_get_psi_det = -1 - go to 10 - endif - - rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) - if (msg(1:14) /= 'get_data_reply') then - zmq_get_psi_det = -1 - go to 10 - endif - - rc8 = f77_zmq_recv8(zmq_to_qp_run_socket,psi_det,int(N_int*2_8*N_det*bit_kind,8),0) - if (rc8 /= N_int*2_8*N_det*bit_kind) then - zmq_get_psi_det = -1 - go to 10 - endif - endif - - 10 continue - IRP_IF MPI - include 'mpif.h' - integer :: ierr - call MPI_BCAST (zmq_get_psi_det, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) - if (ierr /= MPI_SUCCESS) then - stop 'Unable to broadcast zmq_get_psi_det' - endif - call broadcast_chunks_bit_kind(psi_det,size(psi_det)) - IRP_ENDIF - -end - -integer function zmq_get_psi_coef(zmq_to_qp_run_socket, worker_id) - use f77_zmq - implicit none - BEGIN_DOC -! Get psi_coef from the qp_run scheduler - END_DOC - integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket - integer, intent(in) :: worker_id - integer :: rc - integer*8 :: rc8 - character*(256) :: msg - - PROVIDE zmq_state psi_det_size - zmq_get_psi_coef = 0 - if (mpi_master) then - write(msg,'(A,1X,I8,1X,A200)') 'get_data '//trim(zmq_state), worker_id, 'psi_coef' - rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0) - if (rc /= len(trim(msg))) then - zmq_get_psi_coef = -1 - go to 10 - endif - - rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) - if (msg(1:14) /= 'get_data_reply') then - zmq_get_psi_coef = -1 - go to 10 - endif - - rc8 = f77_zmq_recv8(zmq_to_qp_run_socket,psi_coef,int(psi_det_size*N_states*8_8,8),0) - if (rc8 /= psi_det_size*N_states*8_8) then - zmq_get_psi_coef = -1 - go to 10 - endif - endif - - 10 continue - - IRP_IF MPI - include 'mpif.h' - integer :: ierr - call MPI_BCAST (zmq_get_psi_coef, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) - if (ierr /= MPI_SUCCESS) then - stop 'Unable to broadcast zmq_get_psi_coef' - endif - call broadcast_chunks_double(psi_coef,size(psi_coef)) - IRP_ENDIF - -end diff --git a/src/MO_Basis/mos.irp.f b/src/MO_Basis/mos.irp.f index 3c920d67..2662c6e6 100644 --- a/src/MO_Basis/mos.irp.f +++ b/src/MO_Basis/mos.irp.f @@ -9,6 +9,10 @@ BEGIN_PROVIDER [ integer, mo_tot_num ] if (mpi_master) then call ezfio_has_mo_basis_mo_tot_num(has) endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr @@ -71,6 +75,10 @@ BEGIN_PROVIDER [ double precision, mo_coef, (ao_num,mo_tot_num) ] ! Coefs call ezfio_has_mo_basis_mo_coef(exists) endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr @@ -136,6 +144,10 @@ BEGIN_PROVIDER [ character*(64), mo_label ] endif write(*,*) '* mo_label ', trim(mo_label) endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr @@ -198,6 +210,10 @@ BEGIN_PROVIDER [ double precision, mo_occ, (mo_tot_num) ] endif write(*,*) 'Read mo_occ' endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr diff --git a/src/MPI/mpi.irp.f b/src/MPI/mpi.irp.f index f24a2923..3517754a 100644 --- a/src/MPI/mpi.irp.f +++ b/src/MPI/mpi.irp.f @@ -65,11 +65,15 @@ BEGIN_TEMPLATE subroutine broadcast_chunks_$double(A, LDA) implicit none - integer, intent(in) :: LDA + integer*8, intent(in) :: LDA $type, intent(inout) :: A(LDA) BEGIN_DOC ! Broadcast with chunks of ~2GB END_DOC + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: i, sze, ierr @@ -80,6 +84,7 @@ subroutine broadcast_chunks_$double(A, LDA) print *, irp_here//': Unable to broadcast chunks $double ', i stop -1 endif + call MPI_BARRIER(MPI_COMM_WORLD,ierr) enddo IRP_ENDIF end diff --git a/src/Nuclei/nuclei.irp.f b/src/Nuclei/nuclei.irp.f index 3528bf50..b2d1f54b 100644 --- a/src/Nuclei/nuclei.irp.f +++ b/src/Nuclei/nuclei.irp.f @@ -54,6 +54,10 @@ BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num,3) ] endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr @@ -159,6 +163,10 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ] endif print*, 'Read nuclear_repulsion' endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr @@ -228,6 +236,10 @@ END_PROVIDER close(10) endif + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI include 'mpif.h' integer :: ierr diff --git a/src/ZMQ/put_get.irp.f b/src/ZMQ/put_get.irp.f index 5269bd5e..69acb107 100644 --- a/src/ZMQ/put_get.irp.f +++ b/src/ZMQ/put_get.irp.f @@ -8,7 +8,7 @@ integer function zmq_put_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_ integer, intent(in) :: worker_id character*(*) :: name integer, intent(in) :: size_x - double precision, intent(out) :: x(size_x) + double precision, intent(in) :: x(size_x) integer :: rc character*(256) :: msg @@ -48,7 +48,6 @@ integer function zmq_get_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_ character*(*), intent(in) :: name double precision, intent(out) :: x(size_x) integer :: rc - integer*8 :: rc8 character*(256) :: msg PROVIDE zmq_state @@ -60,17 +59,20 @@ integer function zmq_get_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_ rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0) if (rc /= len(trim(msg))) then zmq_get_dvector = -1 + print *, irp_here, 'rc /= len(trim(msg))', rc, len(trim(msg)) go to 10 endif rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) if (msg(1:14) /= 'get_data_reply') then + print *, irp_here, 'msg(1:14) /= get_data_reply', msg(1:14) zmq_get_dvector = -1 go to 10 endif rc = f77_zmq_recv(zmq_to_qp_run_socket,x,size_x*8,0) if (rc /= size_x*8) then + print *, irp_here, 'rc /= size_x*8', rc, size_x*8 zmq_get_dvector = -1 go to 10 endif @@ -78,6 +80,10 @@ integer function zmq_get_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_ 10 continue + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI integer :: ierr include 'mpif.h' @@ -86,11 +92,8 @@ integer function zmq_get_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_ print *, irp_here//': Unable to broadcast zmq_get_dvector' stop -1 endif - call MPI_BCAST (x, size_x, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr) - if (ierr /= MPI_SUCCESS) then - print *, irp_here//': Unable to broadcast dvector' - stop -1 - endif + call MPI_BARRIER(MPI_COMM_WORLD,ierr) + call broadcast_chunks_double(x, int(size_x,8)) IRP_ENDIF end @@ -107,7 +110,7 @@ integer function zmq_put_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_ integer, intent(in) :: worker_id character*(*) :: name integer, intent(in) :: size_x - integer, intent(out) :: x(size_x) + integer, intent(in) :: x(size_x) integer :: rc character*(256) :: msg @@ -147,7 +150,6 @@ integer function zmq_get_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_ character*(*), intent(in) :: name integer, intent(out) :: x(size_x) integer :: rc - integer*8 :: rc8 character*(256) :: msg PROVIDE zmq_state @@ -177,6 +179,10 @@ integer function zmq_get_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_ 10 continue + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF IRP_IF MPI integer :: ierr include 'mpif.h' @@ -185,14 +191,537 @@ integer function zmq_get_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_ print *, irp_here//': Unable to broadcast zmq_get_ivector' stop -1 endif - call MPI_BCAST (x, size_x, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + call MPI_BARRIER(MPI_COMM_WORLD,ierr) + call broadcast_chunks_integer(x, int(size_x,8)) + IRP_ENDIF + +end + + +integer function zmq_put8_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x) + use f77_zmq + implicit none + BEGIN_DOC +! Put a float vector on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + character*(*) :: name + integer*8, intent(in) :: size_x + double precision, intent(in) :: x(size_x) + integer*8 :: rc + character*(256) :: msg + + zmq_put8_dvector = 0 + + write(msg,'(A,1X,I8,1X,A200)') 'put_data '//trim(zmq_state), worker_id, name + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE) + if (rc /= len(trim(msg))) then + zmq_put8_dvector = -1 + print *, 'Failed in put_data' + return + endif + + rc = f77_zmq_send8(zmq_to_qp_run_socket,x,size_x*8_8,0) + if (rc /= size_x*8_8) then + print *, 'Failed in send ', rc, size_x*8, size_x + zmq_put8_dvector = -1 + return + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:rc) /= 'put_data_reply ok') then + print *, 'Failed in recv ', rc + zmq_put8_dvector = -1 + return + endif + +end + + +integer function zmq_get8_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x) + use f77_zmq + implicit none + BEGIN_DOC +! Get a float vector from the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer*8, intent(in) :: size_x + character*(*), intent(in) :: name + double precision, intent(out) :: x(size_x) + integer*8 :: rc + character*(256) :: msg + + PROVIDE zmq_state + ! Success + zmq_get8_dvector = 0 + + if (mpi_master) then + write(msg,'(A,1X,I8,1X,A200)') 'get_data '//trim(zmq_state), worker_id, name + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0) + if (rc /= len(trim(msg))) then + zmq_get8_dvector = -1 + print *, irp_here, 'rc /= len(trim(msg))', rc, len(trim(msg)) + go to 10 + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:14) /= 'get_data_reply') then + print *, irp_here, 'msg(1:14) /= get_data_reply', msg(1:14) + zmq_get8_dvector = -1 + go to 10 + endif + + rc = f77_zmq_recv8(zmq_to_qp_run_socket,x,size_x*8_8,0) + if (rc /= size_x*8) then + print *, irp_here, 'rc /= size_x*8', rc, size_x*8_8 + zmq_get8_dvector = -1 + go to 10 + endif + endif + + 10 continue + + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + integer :: ierr + include 'mpif.h' + call MPI_BCAST (zmq_get8_dvector, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) if (ierr /= MPI_SUCCESS) then - print *, irp_here//': Unable to broadcast ivector' + print *, irp_here//': Unable to broadcast zmq_get8_dvector' stop -1 endif + call MPI_BARRIER(MPI_COMM_WORLD,ierr) + call broadcast_chunks_double(x, size_x) IRP_ENDIF end +integer function zmq_put_dmatrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze) + use f77_zmq + implicit none + BEGIN_DOC +! Put a float vector on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + character*(*) :: name + integer, intent(in) :: size_x1, size_x2 + integer*8, intent(in) :: sze + double precision, intent(in) :: x(size_x1, size_x2) + integer*8 :: rc, ni + integer :: j + character*(256) :: msg + + zmq_put_dmatrix = 0 + + ni = size_x1 + do j=1,size_x2 + if (j == size_x2) then + ni = int(sze - int(j-1,8)*int(size_x1,8),8) + endif + write(msg,'(A,1X,I8,1X,A,I8.8)') 'put_data '//trim(zmq_state), worker_id, trim(name), j + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE) + if (rc /= len(trim(msg))) then + zmq_put_dmatrix = -1 + print *, 'Failed in put_data', rc, j + return + endif + + rc = f77_zmq_send8(zmq_to_qp_run_socket,x(1,j),ni*8_8,0) + if (rc /= ni*8_8) then + print *, 'Failed in send ', rc, j + zmq_put_dmatrix = -1 + return + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:rc) /= 'put_data_reply ok') then + print *, 'Failed in recv ', rc, j + zmq_put_dmatrix = -1 + return + endif + enddo + +end + + +integer function zmq_get_dmatrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze) + use f77_zmq + implicit none + BEGIN_DOC +! Get a float vector from the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer, intent(in) :: size_x1, size_x2 + integer*8, intent(in) :: sze + character*(*), intent(in) :: name + double precision, intent(out) :: x(size_x1,size_x2) + integer*8 :: rc, ni + integer*8 :: j + character*(256) :: msg + + PROVIDE zmq_state + ! Success + zmq_get_dmatrix = 0 + + if (mpi_master) then + ni = size_x1 + do j=1, size_x2 + if (j == size_x2) then + ni = sze - (j-1)*size_x1 + endif + write(msg,'(A,1X,I8,1X,A,I8.8)') 'get_data '//trim(zmq_state), worker_id, trim(name),j + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0) + if (rc /= len(trim(msg))) then + zmq_get_dmatrix = -1 + print *, irp_here, 'rc /= len(trim(msg))', rc, len(trim(msg)) + go to 10 + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:14) /= 'get_data_reply') then + print *, irp_here, 'msg(1:14) /= get_data_reply', msg(1:14) + zmq_get_dmatrix = -1 + go to 10 + endif + + rc = f77_zmq_recv8(zmq_to_qp_run_socket,x(1,j),ni*8_8,0) + if (rc /= ni*8_8) then + print *, irp_here, 'rc /= size_x1*8', rc, ni*8_8 + zmq_get_dmatrix = -1 + go to 10 + endif + enddo + endif + + 10 continue + + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + integer :: ierr + include 'mpif.h' + call MPI_BCAST (zmq_get_dmatrix, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here//': Unable to broadcast zmq_get_dmatrix' + stop -1 + endif + call MPI_BARRIER(MPI_COMM_WORLD,ierr) + call broadcast_chunks_double(x, sze) + IRP_ENDIF + +end + + + +integer function zmq_put8_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_x) + use f77_zmq + implicit none + BEGIN_DOC +! Put a vector of integers on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + character*(*) :: name + integer*8, intent(in) :: size_x + integer, intent(in) :: x(size_x) + integer*8 :: rc + character*(256) :: msg + + zmq_put8_ivector = 0 + + write(msg,'(A,1X,I8,1X,A200)') 'put_data '//trim(zmq_state), worker_id, name + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE) + if (rc /= len(trim(msg))) then + zmq_put8_ivector = -1 + return + endif + + rc = f77_zmq_send8(zmq_to_qp_run_socket,x,size_x*4_8,0) + if (rc /= size_x*4_8) then + zmq_put8_ivector = -1 + return + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:rc) /= 'put_data_reply ok') then + zmq_put8_ivector = -1 + return + endif + +end + + +integer function zmq_get8_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_x) + use f77_zmq + implicit none + BEGIN_DOC +! Get a vector of integers from the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer*8, intent(in) :: size_x + character*(*), intent(in) :: name + integer, intent(out) :: x(size_x) + integer*8 :: rc + character*(256) :: msg + + PROVIDE zmq_state + ! Success + zmq_get8_ivector = 0 + + if (mpi_master) then + write(msg,'(A,1X,I8,1X,A200)') 'get_data '//trim(zmq_state), worker_id, name + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0) + if (rc /= len(trim(msg))) then + zmq_get8_ivector = -1 + go to 10 + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:14) /= 'get_data_reply') then + zmq_get8_ivector = -1 + go to 10 + endif + + rc = f77_zmq_recv8(zmq_to_qp_run_socket,x,size_x*4_8,0) + if (rc /= size_x*4) then + zmq_get8_ivector = -1 + go to 10 + endif + endif + + 10 continue + + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + integer :: ierr + include 'mpif.h' + call MPI_BCAST (zmq_get8_ivector, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here//': Unable to broadcast zmq_get8_ivector' + stop -1 + endif + call MPI_BARRIER(MPI_COMM_WORLD,ierr) + call broadcast_chunks_integer(x, size_x) + IRP_ENDIF + +end + + + +integer function zmq_put_int(zmq_to_qp_run_socket, worker_id, name, x) + use f77_zmq + implicit none + BEGIN_DOC +! Put a vector of integers on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + character*(*) :: name + integer, intent(in) :: x + integer :: rc + character*(256) :: msg + + zmq_put_int = 0 + + write(msg,'(A,1X,I8,1X,A200)') 'put_data '//trim(zmq_state), worker_id, name + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE) + if (rc /= len(trim(msg))) then + zmq_put_int = -1 + return + endif + + rc = f77_zmq_send(zmq_to_qp_run_socket,x,4,0) + if (rc /= 4) then + zmq_put_int = -1 + return + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:rc) /= 'put_data_reply ok') then + zmq_put_int = -1 + return + endif + +end + +integer function zmq_get_int(zmq_to_qp_run_socket, worker_id, name, x) + use f77_zmq + implicit none + BEGIN_DOC +! Get a vector of integers from the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + character*(*), intent(in) :: name + integer, intent(out) :: x + integer :: rc + character*(256) :: msg + + PROVIDE zmq_state + ! Success + zmq_get_int = 0 + + if (mpi_master) then + write(msg,'(A,1X,I8,1X,A200)') 'get_data '//trim(zmq_state), worker_id, name + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0) + if (rc /= len(trim(msg))) then + zmq_get_int = -1 + go to 10 + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:14) /= 'get_data_reply') then + zmq_get_int = -1 + go to 10 + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,x,4,0) + if (rc /= 4) then + zmq_get_int = -1 + go to 10 + endif + endif + + 10 continue + +end + + +integer function zmq_put_i8matrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze) + use f77_zmq + implicit none + BEGIN_DOC +! Put a float vector on the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + character*(*) :: name + integer, intent(in) :: size_x1, size_x2 + integer*8, intent(in) :: sze + integer*8, intent(in) :: x(size_x1, size_x2) + integer*8 :: rc, ni + integer*8 :: j + character*(256) :: msg + + zmq_put_i8matrix = 0 + + ni = size_x1 + do j=1,size_x2 + if (j == size_x2) then + ni = sze - (j-1_8)*int(size_x1,8) + endif + write(msg,'(A,1X,I8,1X,A,I8.8)') 'put_data '//trim(zmq_state), worker_id, trim(name), j + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE) + if (rc /= len(trim(msg))) then + zmq_put_i8matrix = -1 + print *, irp_here, 'Failed in put_data', rc, j + return + endif + + rc = f77_zmq_send8(zmq_to_qp_run_socket,x(1,j),ni*8_8,0) + if (rc /= ni*8_8) then + print *, irp_here, 'Failed in send ', rc, j + zmq_put_i8matrix = -1 + return + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:rc) /= 'put_data_reply ok') then + print *, irp_here, 'Failed in recv ', rc, j + zmq_put_i8matrix = -1 + return + endif + enddo + +end + + +integer function zmq_get_i8matrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze) + use f77_zmq + implicit none + BEGIN_DOC +! Get a float vector from the qp_run scheduler + END_DOC + integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket + integer, intent(in) :: worker_id + integer, intent(in) :: size_x1, size_x2 + integer*8, intent(in) :: sze + character*(*), intent(in) :: name + double precision, intent(out) :: x(size_x1,size_x2) + integer*8 :: rc, ni + integer*8 :: j + character*(256) :: msg + + PROVIDE zmq_state + ! Success + zmq_get_i8matrix = 0 + + if (mpi_master) then + ni = size_x1 + do j=1, size_x2 + if (j == size_x2) then + ni = sze - (j-1)*size_x1 + endif + write(msg,'(A,1X,I8,1X,A,I8.8)') 'get_data '//trim(zmq_state), worker_id, trim(name),j + rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0) + if (rc /= len(trim(msg))) then + zmq_get_i8matrix = -1 + print *, irp_here, 'rc /= len(trim(msg))', rc, len(trim(msg)) + go to 10 + endif + + rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0) + if (msg(1:14) /= 'get_data_reply') then + print *, irp_here, 'msg(1:14) /= get_data_reply', msg(1:14) + zmq_get_i8matrix = -1 + go to 10 + endif + + rc = f77_zmq_recv8(zmq_to_qp_run_socket,x(1,j),ni*8_8,0) + if (rc /= ni*8_8) then + print *, irp_here, 'rc /= ni*8', rc, ni*8_8 + zmq_get_i8matrix = -1 + go to 10 + endif + enddo + endif + + 10 continue + + IRP_IF MPI_DEBUG + print *, irp_here, mpi_rank + call MPI_BARRIER(MPI_COMM_WORLD, ierr) + IRP_ENDIF + IRP_IF MPI + integer :: ierr + include 'mpif.h' + call MPI_BCAST (zmq_get_i8matrix, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + print *, irp_here//': Unable to broadcast zmq_get_i8matrix' + stop -1 + endif + call MPI_BARRIER(MPI_COMM_WORLD,ierr) + call broadcast_chunks_double(x, sze) + IRP_ENDIF + +end + + + + +