diff --git a/plugins/Full_CI_ZMQ/fci_zmq.irp.f b/plugins/Full_CI_ZMQ/fci_zmq.irp.f index 40f4849a..43a64583 100644 --- a/plugins/Full_CI_ZMQ/fci_zmq.irp.f +++ b/plugins/Full_CI_ZMQ/fci_zmq.irp.f @@ -87,7 +87,7 @@ program fci_zmq threshold_selectors = 1.d0 threshold_generators = 1d0 ! 0.9999d0 E_CI_before(1:N_states) = CI_energy(1:N_states) - !call ZMQ_selection(0, pt2) pour non-stochastic + !call ZMQ_selection(0, pt2)! pour non-stochastic call ZMQ_pt2(pt2) print *, 'Final step' print *, 'N_det = ', N_det @@ -121,7 +121,7 @@ subroutine ZMQ_pt2(pt2) double precision, allocatable :: pt2_detail(:,:), comb(:) logical, allocatable :: computed(:) integer, allocatable :: tbc(:) - integer :: i, Ncomb, generator_per_task, i_generator_end + integer :: i, j, Ncomb, generator_per_task, i_generator_end integer, external :: pt2_find double precision :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth) @@ -131,7 +131,7 @@ subroutine ZMQ_pt2(pt2) allocate(pt2_detail(N_states, N_det_generators), comb(100000), computed(N_det_generators), tbc(0:N_det_generators)) provide nproc - call random_seed() + !call random_seed() computed = .false. tbc(0) = first_det_of_comb - 1 @@ -163,9 +163,19 @@ subroutine ZMQ_pt2(pt2) do i=tbc(0),1,-1 ! generator_per_task i_generator_end = min(i+generator_per_task-1, tbc(0)) !print *, "TASK", (i_generator_end-i+1), tbc(i:i_generator_end) - write(task,*) (i_generator_end-i+1), tbc(i:i_generator_end) - call add_task_to_taskserver(zmq_to_qp_run_socket,task) + if(i > 10) then + integer :: zero + zero = 0 + write(task,*) (i_generator_end-i+1), zero, tbc(i:i_generator_end) + call add_task_to_taskserver(zmq_to_qp_run_socket,task) + else + do j=1,8 + write(task,*) (i_generator_end-i+1), j, tbc(i:i_generator_end) + call add_task_to_taskserver(zmq_to_qp_run_socket,task) + end do + end if end do + print *, "tasked" !$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1) i = omp_get_thread_num() @@ -180,7 +190,6 @@ subroutine ZMQ_pt2(pt2) call do_carlo(tbc, Ncomb, comb, pt2_detail, sumabove, sum2above, Nabove) !END LOOP? integer :: tooth - !-8.091550677158776E-003 call get_first_tooth(computed, tooth) !print *, "TOOTH ", tooth @@ -199,9 +208,7 @@ subroutine ZMQ_pt2(pt2) if(Nabove(tooth) >= 30) then E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1)) prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - cweight(first_det_of_teeth(tooth)-1)) - !print *, "preprop ", prop, weight(first_det_of_teeth(tooth)) prop = prop / weight(first_det_of_teeth(tooth)) - !print *, "prop", prop E0 += pt2_detail(1,first_det_of_teeth(tooth)) * prop avg = E0 + (sumabove(tooth) / Nabove(tooth)) eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2)) @@ -230,7 +237,6 @@ subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, sumabove, sum2above, Nabove) myVal = 0d0 myVal2 = 0d0 do j=comb_teeth,1,-1 - !if(pt2_detail(1, dets(j)) == -1d0) print *, "uncalculatedidified", dets(j), pt2_detail(1, dets(j)-1:dets(j)+1) myVal += pt2_detail(1, dets(j)) / weight(dets(j)) * comb_step sumabove(j) += myVal sum2above(j) += myVal**2 @@ -487,7 +493,7 @@ subroutine get_carlo_workbatch(maxWorkload, computed, comb, Ncomb, tbc) comb(i) = comb(i) * comb_step call add_comb(comb(i), computed, tbc, myWorkload) Ncomb = i - if(myWorkload > maxWorkload .and. i >= 30) exit + if(myWorkload > maxWorkload .and. i >= 50) exit end do call reorder_tbc(tbc) end subroutine diff --git a/plugins/Full_CI_ZMQ/run_selection_slave.irp.f b/plugins/Full_CI_ZMQ/run_selection_slave.irp.f index 36550116..a4ae5816 100644 --- a/plugins/Full_CI_ZMQ/run_selection_slave.irp.f +++ b/plugins/Full_CI_ZMQ/run_selection_slave.irp.f @@ -53,7 +53,7 @@ subroutine run_selection_slave(thread,iproc,energy) !print *, "psi_selectors_coef ", psi_selectors_coef(N_det_selectors-5:N_det_selectors, 1) !call debug_det(psi_selectors(1,1,N_det_selectors), N_int) do i_generator=i_generator_start,i_generator_max,step - call select_connected(i_generator,energy,pt2,buf) + call select_connected(i_generator,energy,pt2,buf,0) enddo endif diff --git a/plugins/Full_CI_ZMQ/selection.irp.f b/plugins/Full_CI_ZMQ/selection.irp.f index 96b45774..b6b737ca 100644 --- a/plugins/Full_CI_ZMQ/selection.irp.f +++ b/plugins/Full_CI_ZMQ/selection.irp.f @@ -55,11 +55,11 @@ subroutine get_mask_phase(det, phasemask) end subroutine -subroutine select_connected(i_generator,E0,pt2,b) +subroutine select_connected(i_generator,E0,pt2,b,subset) use bitmasks use selection_types implicit none - integer, intent(in) :: i_generator + integer, intent(in) :: i_generator, subset type(selection_buffer), intent(inout) :: b double precision, intent(inout) :: pt2(N_states) integer :: k,l @@ -78,7 +78,7 @@ subroutine select_connected(i_generator,E0,pt2,b) particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) ) enddo - call select_doubles(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,subset) enddo end subroutine diff --git a/plugins/Full_CI_ZMQ/selection_double.irp.f b/plugins/Full_CI_ZMQ/selection_double.irp.f index e177c494..0da47d68 100644 --- a/plugins/Full_CI_ZMQ/selection_double.irp.f +++ b/plugins/Full_CI_ZMQ/selection_double.irp.f @@ -1,10 +1,10 @@ -subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf) +subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf,subset) use bitmasks use selection_types implicit none - integer, intent(in) :: i_generator + integer, intent(in) :: i_generator, subset integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2) double precision, intent(in) :: fock_diag_tmp(mo_tot_num) double precision, intent(in) :: E0(N_states) @@ -21,7 +21,9 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :) logical :: monoAdo, monoBdo; - + integer :: maskInd + maskInd = -1 + monoAdo = .true. monoBdo = .true. @@ -73,6 +75,19 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p do s1=1,2 do i1=N_holes(s1),1,-1 ! Generate low excitations first + !if(subset /= 0 .and. mod(maskInd, 10) /= (subset-1)) then + ! maskInd += 1 + ! cycle + !end if + maskInd += 1 + + + + + if(subset == 0 .or. mod(maskInd, 8) == (subset-1)) then + + + h1 = hole_list(i1,s1) call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int) @@ -121,8 +136,14 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p end if end do - - + + + + + end if + + + do s2=s1,2 sp = s1 @@ -132,41 +153,39 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p if(s1 == s2) ib = i1+1 monoAdo = .true. do i2=N_holes(s2),ib,-1 ! Generate low excitations first - - h2 = hole_list(i2,s2) - call apply_hole(pmask, s2,h2, mask, ok, N_int) - logical :: banned(mo_tot_num, mo_tot_num,2) logical :: bannedOrb(mo_tot_num, 2) - banned = .false. - - call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting) - - if(fullMatch) cycle - - bannedOrb(1:mo_tot_num, 1:2) = .true. - do s3=1,2 - do i=1,N_particles(s3) - bannedOrb(particle_list(i,s3), s3) = .false. + if(subset == 0 .or. mod(maskInd, 8) == (subset-1)) then + h2 = hole_list(i2,s2) + call apply_hole(pmask, s2,h2, mask, ok, N_int) + banned = .false. + bannedOrb(1:mo_tot_num, 1:2) = .true. + do s3=1,2 + do i=1,N_particles(s3) + bannedOrb(particle_list(i,s3), s3) = .false. + enddo enddo - enddo - if(s1 /= s2) then - if(monoBdo) then - bannedOrb(h1,s1) = .false. - end if - if(monoAdo) then - bannedOrb(h2,s2) = .false. - monoAdo = .false. + if(s1 /= s2) then + if(monoBdo) then + bannedOrb(h1,s1) = .false. + end if + if(monoAdo) then + bannedOrb(h2,s2) = .false. + monoAdo = .false. + end if end if + + + call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting) + if(fullMatch) cycle + + mat = 0d0 + call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting) + + call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf) end if - - - mat = 0d0 - call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting) - call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf) - enddo if(s1 /= s2) monoBdo = .false. enddo