diff --git a/plugins/Full_CI_ZMQ/fci_zmq.irp.f b/plugins/Full_CI_ZMQ/fci_zmq.irp.f index f5733751..aa0c013e 100644 --- a/plugins/Full_CI_ZMQ/fci_zmq.irp.f +++ b/plugins/Full_CI_ZMQ/fci_zmq.irp.f @@ -3,10 +3,13 @@ program fci_zmq implicit none integer :: i,k - + logical, external :: detEq double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:) integer :: N_st, degree + integer :: it, mit(0:5) + mit = (/1, 268, 1517, 10018, 45096, 100000/) + it = 0 N_st = N_states allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st)) @@ -31,7 +34,7 @@ program fci_zmq endif double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states) double precision :: E_CI_before(N_states) - + integer :: n_det_before print*,'Beginning the selection ...' @@ -39,7 +42,17 @@ program fci_zmq do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max) n_det_before = N_det ! call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st) - call ZMQ_selection(max(N_det, 1000-N_det)) + it += 1 + if(it > 5) stop + call ZMQ_selection(mit(it) - mit(it-1), pt2) !(max(N_det*3, 1000-N_det)) + + do i=1, N_det + !if(popcnt(psi_det(1,1,i)) + popcnt(psi_det(2,1,i)) /= 23) stop "ZZ1" -2099.2504682049275 + !if(popcnt(psi_det(1,2,i)) + popcnt(psi_det(2,2,i)) /= 23) stop "ZZ2" + do k=1,i-1 + if(detEq(psi_det(1,1,i), psi_det(1,1,k), N_int)) stop "ATRRGRZER" + end do + end do PROVIDE psi_coef PROVIDE psi_det PROVIDE psi_det_sorted @@ -102,7 +115,7 @@ end -subroutine ZMQ_selection(N) +subroutine ZMQ_selection(N, pt2) use f77_zmq use selection_types @@ -114,20 +127,23 @@ subroutine ZMQ_selection(N) type(selection_buffer) :: b integer :: i integer, external :: omp_get_thread_num + double precision, intent(out) :: pt2(N_states) + call new_parallel_job(zmq_to_qp_run_socket,'selection') call create_selection_buffer(N, N*2, b) - do i=1, N_det_generators + do i= N_det_generators, 1, -1 write(task,*) i, N call add_task_to_taskserver(zmq_to_qp_run_socket,task) end do provide nproc - !$OMP PARALLEL DEFAULT(none) SHARED(b) PRIVATE(i) NUM_THREADS(nproc+1) + provide ci_electronic_energy + !$OMP PARALLEL DEFAULT(none) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1) i = omp_get_thread_num() if (i==0) then - call selection_collector(b) + call selection_collector(b, pt2) else call selection_dressing_slave_inproc(i) endif diff --git a/plugins/Full_CI_ZMQ/selection.irp.f b/plugins/Full_CI_ZMQ/selection.irp.f index b4d1530c..91dbcd29 100644 --- a/plugins/Full_CI_ZMQ/selection.irp.f +++ b/plugins/Full_CI_ZMQ/selection.irp.f @@ -19,6 +19,7 @@ subroutine selection_slave(thread,iproc) type(selection_buffer) :: buf logical :: done + double precision :: pt2(N_states) zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() zmq_socket_push = new_zmq_push_socket(thread) @@ -26,6 +27,7 @@ subroutine selection_slave(thread,iproc) buf%N = 0 ctask = 1 + pt2 = 0d0 do call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task) @@ -33,14 +35,23 @@ subroutine selection_slave(thread,iproc) if (.not. done) then integer :: i_generator, N read (task,*) i_generator, N - if(buf%N == 0) call create_selection_buffer(N, N*2, buf) - call select_connected(i_generator,ci_electronic_energy,buf) !! ci_electronic_energy ?? + if(buf%N == 0) then + call create_selection_buffer(N, N*2, buf) + else + if(N /= buf%N) stop "N changed... wtf man??" + end if + call select_connected(i_generator,ci_electronic_energy,pt2,buf) !! ci_electronic_energy ?? end if if(done) ctask = ctask - 1 if(done .or. ctask == size(task_id)) then - if(ctask > 0) call push_selection_results(zmq_socket_push, buf, task_id(1), ctask) + if(ctask > 0 .and. buf%N /= 0) then + call push_selection_results(zmq_socket_push, pt2, buf, task_id(1), ctask) + pt2 = 0d0 + buf%cur = 0 + end if + do i=1, ctask call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i)) end do @@ -58,12 +69,13 @@ subroutine selection_slave(thread,iproc) end subroutine -subroutine push_selection_results(zmq_socket_push, b, task_id, ntask) +subroutine push_selection_results(zmq_socket_push, pt2, b, task_id, ntask) use f77_zmq use selection_types implicit none integer(ZMQ_PTR), intent(in) :: zmq_socket_push + double precision, intent(in) :: pt2(N_states) type(selection_buffer), intent(inout) :: b integer, intent(in) :: ntask, task_id(*) integer :: rc @@ -72,6 +84,8 @@ subroutine push_selection_results(zmq_socket_push, b, task_id, ntask) rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE) + rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_states, ZMQ_SNDMORE) + rc = f77_zmq_send( zmq_socket_push, b%val(1), 8*b%cur, ZMQ_SNDMORE) rc = f77_zmq_send( zmq_socket_push, b%det(1,1,1), bit_kind*N_int*2*b%cur, ZMQ_SNDMORE) @@ -83,11 +97,12 @@ subroutine push_selection_results(zmq_socket_push, b, task_id, ntask) end subroutine -subroutine pull_selection_results(zmq_socket_pull, val, det, N, task_id, ntask) +subroutine pull_selection_results(zmq_socket_pull, pt2, val, det, N, task_id, ntask) use f77_zmq use selection_types implicit none integer(ZMQ_PTR), intent(in) :: zmq_socket_pull + double precision, intent(inout) :: pt2(N_states) double precision, intent(out) :: val(*) integer(bit_kind), intent(out) :: det(N_int, 2, *) integer, intent(out) :: N, ntask, task_id(*) @@ -95,6 +110,8 @@ subroutine pull_selection_results(zmq_socket_pull, val, det, N, task_id, ntask) rc = f77_zmq_recv( zmq_socket_pull, N, 4, ZMQ_SNDMORE) + rc = f77_zmq_recv( zmq_socket_pull, pt2, N_states*8, ZMQ_SNDMORE) + rc = f77_zmq_recv( zmq_socket_pull, val(1), 8*N, ZMQ_SNDMORE) rc = f77_zmq_recv( zmq_socket_pull, det(1,1,1), bit_kind*N_int*2*N, ZMQ_SNDMORE) @@ -105,13 +122,14 @@ subroutine pull_selection_results(zmq_socket_pull, val, det, N, task_id, ntask) end subroutine -subroutine select_connected(i_generator,E0,b) +subroutine select_connected(i_generator,E0,pt2,b) use f77_zmq use bitmasks use selection_types implicit none integer, intent(in) :: i_generator type(selection_buffer), intent(inout) :: b + double precision, intent(inout) :: pt2(N_states) integer :: k,l double precision, intent(in) :: E0(N_states) @@ -133,8 +151,8 @@ subroutine select_connected(i_generator,E0,b) particle_mask(k,:) = hole_mask(k,:) enddo - call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,b) - call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,b) + call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b) + call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b) enddo end @@ -185,7 +203,7 @@ subroutine sort_selection_buffer(b) integer, allocatable :: iorder(:) integer(bit_kind), allocatable :: detmp(:,:,:) integer :: i, nmwen - + logical, external :: detEq nmwen = min(b%N, b%cur) @@ -204,12 +222,12 @@ subroutine sort_selection_buffer(b) b%det(:,:,nmwen+1:) = 0_bit_kind b%val(:nmwen) = vals(:) b%val(nmwen+1:) = 0d0 - b%mini = dabs(b%val(nmwen)) + b%mini = dabs(b%val(b%N)) b%cur = nmwen end subroutine -subroutine selection_collector(b) +subroutine selection_collector(b, pt2) use f77_zmq use selection_types use bitmasks @@ -217,6 +235,8 @@ subroutine selection_collector(b) type(selection_buffer), intent(inout) :: b + double precision, intent(out) :: pt2(N_states) + double precision :: pt2_mwen(N_states) integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket integer(ZMQ_PTR) :: zmq_to_qp_run_socket @@ -232,10 +252,11 @@ subroutine selection_collector(b) zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() zmq_socket_pull = new_zmq_pull_socket() allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det)) - + pt2 = 0d0 more = 1 do while (more == 1) - call pull_selection_results(zmq_socket_pull, val(1), det(1,1,1), N, task_id, ntask) + call pull_selection_results(zmq_socket_pull, pt2_mwen, val(1), det(1,1,1), N, task_id, ntask) + pt2 += pt2_mwen do i=1, N call add_to_selection_buffer(b, det(1,1,i), val(i)) end do @@ -253,7 +274,7 @@ subroutine selection_collector(b) end subroutine -subroutine select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,buf) +subroutine select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf) use f77_zmq use bitmasks use selection_types @@ -263,11 +284,11 @@ subroutine select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,b END_DOC integer, intent(in) :: i_generator double precision, intent(in) :: fock_diag_tmp(mo_tot_num) + double precision, intent(inout) :: pt2(N_states) integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) double precision, intent(in) :: E0(N_states) type(selection_buffer), intent(inout) :: buf - integer :: i,j,k,l integer :: msg_size @@ -319,7 +340,7 @@ subroutine select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,b integer(bit_kind), allocatable :: microlist(:, :, :) double precision, allocatable :: psi_coef_microlist(:,:) - allocate(microlist(N_int, 2, N_det_selectors * 4), psi_coef_microlist(psi_selectors_size * 4, N_states), idx_microlist(N_det_selectors * 4)) + allocate(microlist(N_int, 2, N_det_selectors * 3), psi_coef_microlist(psi_selectors_size * 3, N_states), idx_microlist(N_det_selectors * 3)) do ispin=1,2 ! do k=1,N_int @@ -375,12 +396,13 @@ subroutine select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,b if (.not. is_in_wavefunction(exc_det,N_int)) then ! Compute perturbative contribution and select determinant double precision :: i_H_psi_value(N_states), i_H_psi_value2(N_states) + double precision :: i_H_full(N_states) i_H_psi_value = 0d0 i_H_psi_value2 = 0d0 - + i_H_full = 0d0 integer :: sporb -! call i_H_psi(exc_det,psi_selectors,psi_selectors_coef,N_int,N_det_selectors,psi_selectors_size,N_states,i_H_psi_value) +! call i_H_psi(exc_det,psi_selectors,psi_selectors_coef,N_int,N_det_selectors,psi_selectors_size,N_states,i_H_full) ! nok = .false. sporb = i_particle + (ispin - 1) * mo_tot_num @@ -388,8 +410,8 @@ subroutine select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,b if(N_microlist(sporb) > 0) call check_past(exc_det, microlist(1,1,ptr_microlist(sporb)), idx_microlist(ptr_microlist(sporb)), N_microlist(sporb), i_generator, nok, N_int) if(nok) cycle ! - if(N_microlist(0) > 0) call i_H_psi(exc_det,microlist,psi_coef_microlist,N_int,N_microlist(0),psi_selectors_size*4,N_states,i_H_psi_value) - if(N_microlist(sporb) > 0) call i_H_psi(exc_det,microlist(1,1,ptr_microlist(sporb)),psi_coef_microlist(ptr_microlist(sporb), 1),N_int,N_microlist(sporb),psi_selectors_size*4,N_states,i_H_psi_value2) + if(N_microlist(0) > 0) call i_H_psi(exc_det,microlist,psi_coef_microlist,N_int,N_microlist(0),psi_selectors_size*3,N_states,i_H_psi_value) + if(N_microlist(sporb) > 0) call i_H_psi(exc_det,microlist(1,1,ptr_microlist(sporb)),psi_coef_microlist(ptr_microlist(sporb), 1),N_int,N_microlist(sporb),psi_selectors_size*3,N_states,i_H_psi_value2) i_H_psi_value(:) = i_H_psi_value(:) + i_H_psi_value2(:) double precision :: Hii, diag_H_mat_elem_fock Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),exc_det,fock_diag_tmp,N_int) @@ -399,6 +421,9 @@ subroutine select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,b e_pertm = 0d0 do k=1,N_states +! if(dabs(1d0 - i_H_psi_value(k)/i_H_full(k)) > 1d-6) then +! stop "PAS BON, PAS BOOOOON!! (single)" +! endif if (i_H_psi_value(k) == 0.d0) cycle delta_E = E0(k) - Hii if (delta_E < 0.d0) then @@ -407,6 +432,7 @@ subroutine select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,b e_pert(k) = 0.5d0 * ( dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E) endif if(dabs(e_pert(k)) > dabs(e_pertm)) e_pertm = e_pert(k) + pt2(k) += e_pert(k) enddo call add_to_selection_buffer(buf, exc_det, e_pertm) endif @@ -423,7 +449,7 @@ end -subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0, buf) +subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf) use f77_zmq use bitmasks use selection_types @@ -433,10 +459,17 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0, END_DOC integer, intent(in) :: i_generator double precision, intent(in) :: fock_diag_tmp(mo_tot_num) + double precision, intent(inout) :: pt2(N_states) integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) double precision, intent(in) :: E0(N_states) type(selection_buffer), intent(inout) :: buf - + logical :: isinwf(mo_tot_num*2, mo_tot_num*2) + double precision :: d0s(mo_tot_num, mo_tot_num, N_states) + d0s = 0d0 +! double precision, save :: d0 = 0d0 +! double precision, save :: d1 = 0d0 +! double precision, save :: d2 = 0d0 + integer :: i,j,k,l,j1,j2,i1,i2,ib,jb integer :: msg_size @@ -481,11 +514,11 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0, integer :: ptr_futur_microlist(0:mo_tot_num * 2 + 1), ptr_futur_tmicrolist(0:mo_tot_num * 2 + 1) integer :: N_futur_microlist(0:mo_tot_num * 2), N_futur_tmicrolist(0:mo_tot_num * 2) + logical :: pastlink - - allocate(idx_tmicrolist(N_det_selectors * 4), idx_microlist(N_det_selectors * 4)) - allocate(microlist(N_int, 2, N_det_selectors * 4), tmicrolist(N_int, 2, N_det_selectors * 4)) - allocate(psi_coef_tmicrolist(psi_selectors_size * 4, N_states), psi_coef_microlist(psi_selectors_size * 4, N_states)) + allocate(idx_tmicrolist(N_det_selectors * 3), idx_microlist(N_det_selectors * 4)) + allocate(microlist(N_int, 2, N_det_selectors * 4), tmicrolist(N_int, 2, N_det_selectors * 3)) + allocate(psi_coef_tmicrolist(psi_selectors_size * 3, N_states), psi_coef_microlist(psi_selectors_size * 4, N_states)) do k=1,N_int exc_det(k,1) = psi_det_generators(k,1,i_generator) @@ -513,12 +546,15 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0, j_hole = i_hole2-ishft(k_hole-1,bit_kind_shift)-1 ! bit index ion_det(k_hole,ispin2) = ibclr(ion_det(k_hole,ispin2),j_hole) - call create_microlist_double(psi_selectors, i_generator, N_det_selectors, ion_det, & microlist, idx_microlist, N_microlist, ptr_microlist, & tmicrolist, idx_tmicrolist, N_tmicrolist, ptr_tmicrolist, & - N_int) - if(N_microlist(0) > 0 .and. idx_microlist(1) < i_generator) cycle + isinwf, d0s, N_int) + if(N_microlist(0) > 0 .and. idx_microlist(1) < i_generator) stop "wtf..." + if(ptr_microlist(mo_tot_num * 2 + 1) == 1 .and. ptr_tmicrolist(mo_tot_num * 2 + 1) == 1) cycle + + call finish_isinwf(ion_det, psi_det_sorted(1,1,N_det_selectors+1), N_det - N_det_selectors, isinwf) + call create_futur_ptr(ptr_microlist, idx_microlist, ptr_futur_microlist, N_futur_microlist, i_generator) call create_futur_ptr(ptr_tmicrolist, idx_tmicrolist, ptr_futur_tmicrolist, N_futur_tmicrolist, i_generator) @@ -531,13 +567,11 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0, psi_coef_tmicrolist(j,:) = psi_selectors_coef(idx_tmicrolist(j),:) enddo - if(ptr_microlist(mo_tot_num * 2 + 1) == 1 .and. ptr_tmicrolist(mo_tot_num * 2 + 1) == 1) then - cycle - endif + ! Create particles ! ---------------- integer :: i_particle1, i_particle2, k_particle, j_particle - + integer :: p1, p2, sporb, lorb do j1=1,N_particles(ispin1) i_particle1 = particle_list(j1, ispin1) @@ -546,20 +580,23 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0, jb = 1 if(ispin1 == ispin2) jb = j1+1 do j2=jb,N_particles(ispin2) - exc_det = ion_det + i_particle2 = particle_list(j2, ispin2) - integer :: p1, p2, sporb + p2 = i_particle2 + (ispin2 - 1) * mo_tot_num - - if(N_tmicrolist(p2) > 0 .and. idx_tmicrolist(ptr_tmicrolist(p2)) < i_generator) cycle + if(isinwf(p1, p2)) cycle + exc_det = ion_det + if(N_microlist(p1) < N_microlist(p2)) then sporb = p1 + lorb = p2 else sporb = p2 + lorb = p1 endif @@ -574,7 +611,16 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0, exc_det(k_particle,ispin1) = ibset(exc_det(k_particle,ispin1),j_particle) - +! if(.false. .or. (is_in_wavefunction(exc_det,N_int) .and. .not. isinwf(p1,p2))) then +! print *, p1, p2 +! call debug_det(ion_det, N_int) +! call debug_det(exc_det, N_int) +! ! do i=1,mo_tot_num*2 +! ! print *, isinwf(:, i) +! ! end do +! print *, isinwf(p1, p2) +! stop "isw" +! end if ! TODO @@ -586,11 +632,12 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0, ! Compute perturbative contribution and select determinant double precision :: i_H_psi_value(N_states), i_H_psi_value2(N_states) + double precision :: i_H_full(N_states) i_H_psi_value = 0d0 i_H_psi_value2 = 0d0 + i_H_full = 0d0 - -! call i_H_psi(exc_det,psi_selectors,psi_selectors_coef,N_int,N_det_selectors,psi_selectors_size,N_states,i_H_psi_value) +! call i_H_psi(exc_det,psi_selectors,psi_selectors_coef,N_int,N_det_selectors,psi_selectors_size,N_states,i_H_full) @@ -602,13 +649,57 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0, call check_past_s(exc_det, microlist(1,1,ptr_microlist(sporb)), N_microlist(sporb) - N_futur_microlist(sporb), nok, N_int) if(nok) cycle - if(N_futur_microlist(0) > 0) call i_H_psi(exc_det,microlist(1,1,ptr_futur_microlist(0)),psi_coef_microlist(ptr_futur_microlist(0), 1),N_int,N_futur_microlist(0),psi_selectors_size*4,N_states,i_H_psi_value) - if(N_futur_microlist(sporb) > 0) call i_H_psi(exc_det,microlist(1,1,ptr_futur_microlist(sporb)),psi_coef_microlist(ptr_futur_microlist(sporb), 1),N_int,N_futur_microlist(sporb),psi_selectors_size*4,N_states,i_H_psi_value2) + if(N_futur_microlist(0) > 0) then + call i_H_psi(exc_det,microlist(1,1,ptr_futur_microlist(0)),psi_coef_microlist(ptr_futur_microlist(0), 1),N_int,N_futur_microlist(0),psi_selectors_size*4,N_states,i_H_psi_value) +! if(i_H_psi_value(1) /= d0s(p1, p2, 1) .and. d0s(p1, p2, 1) /= 0d0) then +! print *, d0s(p1, p2, 1), i_H_psi_value(1) +! print *, d0s(:3, :3, 1) +! stop "SKSL" +! end if + end if +! if(N_futur_microlist(sporb) > 0) call i_H_psi(exc_det,microlist(1,1,ptr_futur_microlist(sporb)),psi_coef_microlist(ptr_futur_microlist(sporb), 1),N_int,N_futur_microlist(sporb),psi_selectors_size*4,N_states,i_H_psi_value2) +! !$OMP ATOMIC +! d0 += dabs(i_H_psi_value(1)) +! d2 += N_futur_microlist(sporb) + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + if(N_futur_microlist(sporb) > 0) then +! ! if(dfloat(N_futur_microlist(lorb)) / dfloat(N_futur_microlist(sporb)) < 2d0) then +! c1 = ptr_futur_microlist(p1) +! c2 = ptr_futur_microlist(p2) +! do while(c1 < ptr_microlist(p1+1) .and. c2 < ptr_microlist(p2+1)) +! if(idx_microlist(c1) < idx_microlist(c2)) then +! c1 += 1 +! else if(idx_microlist(c1) > idx_microlist(c2)) then +! c2 += 1 +! else +! call i_H_j(exc_det,microlist(1,1,c1),N_int,hij) +! do j = 1, N_states +! i_H_psi_value2(j) = i_H_psi_value2(j) + psi_coef_microlist(c1,j)*hij +! end do +! c1 += 1 +! c2 += 1 +! endif +! end do +! else + call i_H_psi(exc_det,microlist(1,1,ptr_futur_microlist(sporb)),psi_coef_microlist(ptr_futur_microlist(sporb), 1),N_int,N_futur_microlist(sporb),psi_selectors_size*4,N_states,i_H_psi_value2) + i_H_psi_value = i_H_psi_value + i_H_psi_value2 +! !$OMP ATOMIC +! d2 += dabs(i_H_psi_value2(1)) +! d2 += N_futur_microlist(sporb) +! ! end if + end if + +! enddo 2099.3283623955813 + + + !!!!!!!!!!!!!!!!!! ! if(N_microlist(0) > 0) call i_H_psi(exc_det,microlist,psi_coef_microlist(ptr_microlist(0), 1),N_int,N_microlist(0),psi_selectors_size*4,N_states,i_H_psi_value) ! if(N_microlist(sporb) > 0) call i_H_psi(exc_det,microlist(1,1,ptr_microlist(sporb)),psi_coef_microlist(ptr_microlist(sporb), 1),N_int,N_microlist(sporb),psi_selectors_size*4,N_states,i_H_psi_value2) - i_H_psi_value = i_H_psi_value + i_H_psi_value2 +! i_H_psi_value = i_H_psi_value + i_H_psi_value2 integer :: c1, c2 double precision :: hij @@ -617,13 +708,17 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0, do while(.true.) if(c1 >= ptr_tmicrolist(p1+1) .or. c2 >= ptr_tmicrolist(p2+1)) then if(ptr_tmicrolist(p1+1) /= c1) then - call i_H_psi(exc_det,tmicrolist(1,1,c1),psi_coef_tmicrolist(c1, 1),N_int, ptr_tmicrolist(p1+1)-c1 ,psi_selectors_size*4,N_states,i_H_psi_value2) + call i_H_psi(exc_det,tmicrolist(1,1,c1),psi_coef_tmicrolist(c1, 1),N_int, ptr_tmicrolist(p1+1)-c1 ,psi_selectors_size*3,N_states,i_H_psi_value2) i_H_psi_value = i_H_psi_value + i_H_psi_value2 +! ! !$OMP ATOMIC +! d1 += dabs(i_H_psi_value2(1)) end if if(ptr_tmicrolist(p2+1) /= c2) then - call i_H_psi(exc_det,tmicrolist(1,1,c2),psi_coef_tmicrolist(c2, 1),N_int, ptr_tmicrolist(p2+1)-c2 ,psi_selectors_size*4,N_states,i_H_psi_value2) + call i_H_psi(exc_det,tmicrolist(1,1,c2),psi_coef_tmicrolist(c2, 1),N_int, ptr_tmicrolist(p2+1)-c2 ,psi_selectors_size*3,N_states,i_H_psi_value2) i_H_psi_value = i_H_psi_value + i_H_psi_value2 +! !$OMP ATOMIC +! d1 += dabs(i_H_psi_value2(1)) endif exit @@ -634,6 +729,8 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0, do j = 1, N_states i_H_psi_value(j) = i_H_psi_value(j) + psi_coef_tmicrolist(c1,j)*hij enddo +! !$OMP ATOMIC +! d1 += dabs(psi_coef_tmicrolist(c1,1)*hij) c1 += 1 else call i_H_j(exc_det,tmicrolist(1,1,c2),N_int,hij) @@ -641,6 +738,8 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0, i_H_psi_value(j) = i_H_psi_value(j) + psi_coef_tmicrolist(c2,j)*hij enddo if(idx_tmicrolist(c1) == idx_tmicrolist(c2)) c1 = c1 + 1 +! !$OMP ATOMIC +! d1 += dabs(psi_coef_tmicrolist(c2,1)*hij) c2 += 1 end if enddo @@ -652,6 +751,12 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0, e_pertm = 0d0 do k=1,N_states +! if(dabs(1d0 - i_H_psi_value(k)/i_H_full(k)) > 1d-6) then +! print *, i_H_psi_value(k), i_H_full(k), i_H_psi_value(k)/i_H_full(k) +! stop "PAS BON, PAS BOOON (double)" +! +! endif + if (i_H_psi_value(k) == 0.d0) cycle delta_E = E0(k) - Hii if (delta_E < 0.d0) then @@ -660,9 +765,10 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0, e_pert(k) = 0.5d0 * ( dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E) endif if(dabs(e_pert(k)) > dabs(e_pertm)) e_pertm = e_pert(k) + pt2(k) += e_pert(k) enddo if(dabs(e_pertm) > dabs(buf%mini)) then - if(.not. is_in_wavefunction(exc_det, N_int)) call add_to_selection_buffer(buf, exc_det, e_pertm) + call add_to_selection_buffer(buf, exc_det, e_pertm) end if ! endif ! iwf @@ -682,6 +788,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0, enddo enddo ! ispin enddo + !print *, "D ::: ", d0/1000000, d1/1000000, d2/1000000 end @@ -804,9 +911,53 @@ subroutine create_microlist_single(minilist, i_cur, N_minilist, key_mask, microl end subroutine -subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, & - tmicrolist, idx_tmicrolist, N_tmicrolist, ptr_tmicrolist, Nint) +subroutine finish_isinwf(key_mask, keys, N_keys, isinwf) use bitmasks + implicit none + + integer(bit_kind), intent(in) :: key_mask(N_int, 2), keys(N_int, 2, N_keys) + integer(bit_kind) :: key_mask_neg(N_int, 2) + integer(bit_kind) :: mobileMask(N_int, 2) + logical,intent(inout) :: isinwf(mo_tot_num*2, mo_tot_num*2) + integer, intent(in) :: N_keys + integer :: i,j,nt,nt2,list(2,2), n_element(2) + logical, external :: detEq + + do i=1,N_int + key_mask_neg(i,1) = not(key_mask(i,1)) + key_mask_neg(i,2) = not(key_mask(i,2)) + end do + + do i=1, N_keys + nt = 0 + + do j=1,N_int + mobileMask(j,1) = iand(key_mask_neg(j,1), keys(j,1,i)) + mobileMask(j,2) = iand(key_mask_neg(j,2), keys(j,2,i)) + nt += popcnt(mobileMask(j, 1)) + popcnt(mobileMask(j, 2)) + end do + + if(nt /= 2) cycle + + call bitstring_to_list(mobileMask(1,1), list(1,1), n_element(1), N_int) + call bitstring_to_list(mobileMask(1,2), list(1,2), n_element(2), N_int) + + if(n_element(1) >= 1) nt = list(1,1) + if(n_element(1) == 2) nt2 = list(2,1) + if(n_element(2) == 2) nt = list(2,2) + mo_tot_num + if(n_element(2) >= 1) nt2 = list(1,2) + mo_tot_num + + isinwf(nt, nt2) = .true. + isinwf(nt2, nt) = .true. + end do +end subroutine + + +subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, & + tmicrolist, idx_tmicrolist, N_tmicrolist, ptr_tmicrolist, & + isinwf, d0s, Nint) + use bitmasks + implicit none integer, intent(in) :: Nint, i_cur, N_minilist integer(bit_kind), intent(in) :: minilist(Nint,2,N_minilist), key_mask(Nint,2) @@ -816,12 +967,19 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl integer, intent(out) :: N_tmicrolist(0:mo_tot_num*2), ptr_tmicrolist(0:mo_tot_num*2+1), idx_tmicrolist(N_minilist*4) integer(bit_kind), intent(out) :: tmicrolist(Nint,2,N_minilist*4) - integer :: i,j,k,s,nt,n_element(2,N_minilist), idx(0:N_minilist) + + integer :: i,j,k,s,nt,nt2,n_element(2,N_minilist), idx(0:N_minilist) integer :: list(4,2,N_minilist), cur_microlist(0:mo_tot_num*2+1), cur_tmicrolist(0:mo_tot_num*2+1) integer(bit_kind) :: key_mask_neg(Nint,2), mobileMask(Nint,2) integer :: mo_tot_num_2 + logical,intent(out) :: isinwf(mo_tot_num*2, mo_tot_num*2) + double precision, intent(out) :: d0s(mo_tot_num, mo_tot_num, N_states) + double precision :: integ(mo_tot_num, mo_tot_num) + isinwf = .false. + integ = 0d0 + d0s = 0d0 mo_tot_num_2 = mo_tot_num+mo_tot_num - + idx(0) = 0 do i=1,Nint key_mask_neg(i,1) = not(key_mask(i,1)) @@ -846,21 +1004,40 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl idx(0) += 1 idx(idx(0)) = i - if(nt < 3) then + call bitstring_to_list(mobileMask(1,1), list(1,1,idx(0)), n_element(1, idx(0)), Nint) + call bitstring_to_list(mobileMask(1,2), list(1,2,idx(0)), n_element(2, idx(0)), Nint) + + + if(nt <= 2) then if(i < i_cur) then - N_microlist = 0 !!!! PAST LINKED TO EVERYBODY! + N_microlist = 0 ptr_microlist = 1 - N_tmicrolist = 0 !!!! PAST LINKED TO EVERYBODY! + N_tmicrolist = 0 ptr_tmicrolist = 1 return else - n_element(:, idx(0)) = (/2, 0/) + !n_element(:, idx(0)) = (/2, 0/) N_microlist(0) = N_microlist(0) + 1 + + if(n_element(1,idx(0)) >= 1) nt = list(1,1,idx(0)) + if(n_element(1,idx(0)) == 2) nt2 = list(2,1,idx(0)) + if(n_element(2,idx(0)) == 2) nt = list(2,2,idx(0)) + mo_tot_num + if(n_element(2,idx(0)) >= 1) nt2 = list(1,2,idx(0)) + mo_tot_num + + isinwf(nt, nt2) = .true. + isinwf(nt2, nt) = .true. + double precision, external :: get_mo_bielec_integral + nt = mod(nt, mo_tot_num) + nt2 = mod(nt2, mo_tot_num) + ! call get_mo_bielec_integrals_ij(nt, nt2 ,mo_tot_num,integ,mo_integrals_map) + +! do j=1, N_states +! call i_h_j +! d0s(:,:,j) += integ(:,:) * psi_selectors_coef(i,j) !!!!!!!!!!!!!!!!!!! MOOOOOCHE !!!!! suppose que minilist = psi_selectors ..... +! end do +! print *, "TO ", integ(mod(nt, mo_tot_num), mod(nt2, mo_tot_num)) endif else - call bitstring_to_list(mobileMask(1,1), list(1,1,idx(0)), n_element(1, idx(0)), Nint) - call bitstring_to_list(mobileMask(1,2), list(1,2,idx(0)), n_element(2, idx(0)), Nint) - do s=1,2 do j=1,n_element(s,idx(0)) k = list(j,s,idx(0)) + mo_tot_num * (s-1) @@ -886,7 +1063,7 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl do i=1, idx(0) if(n_element(1, i) + n_element(2, i) > 4) stop "wired" - if(n_element(1, i) + n_element(2, i) < 3) then + if(n_element(1, i) + n_element(2, i) <= 2) then idx_microlist(cur_microlist(0)) = idx(i) do k=1,Nint microlist(k,1,cur_microlist(0)) = minilist(k,1,idx(i)) @@ -955,7 +1132,6 @@ subroutine check_past_s(det, list, N, ok, Nint) ok = .false. do i=1,N - !if(idx(i) >= cur) exit s = 0 do ni=1,Nint s += popcnt(xor(det(ni,1), list(ni,1,i))) + popcnt(xor(det(ni,2), list(ni,2,i)))