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https://github.com/LCPQ/quantum_package
synced 2025-03-08 01:33:44 +01:00
Removed parallelism in old selection
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parent
2b1d6bc9fc
commit
2472e63bd5
@ -1 +1 @@
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Perturbation Selectors_full SingleRefMethod
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Perturbation Selectors_full SingleRefMethod ZMQ
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@ -9,7 +9,7 @@ subroutine run
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double precision, allocatable :: pt2(:), norm_pert(:)
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double precision :: H_pert_diag, E_old
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integer :: N_st, iter
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PROVIDE Fock_matrix_diag_mo
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PROVIDE Fock_matrix_diag_mo H_apply_buffer_allocated
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N_st = N_states
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allocate (pt2(N_st), norm_pert(N_st))
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E_old = HF_energy
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@ -8,7 +8,6 @@ copy_buffer
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declarations
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decls_main
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deinit_thread
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skip
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init_main
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filter_integrals
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filter2p
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@ -56,7 +55,6 @@ parameters
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params_main
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printout_always
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printout_now
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skip
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subroutine
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""".split()
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@ -82,25 +80,24 @@ class H_apply(object):
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self.energy = "CI_electronic_energy"
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self.perturbation = None
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self.do_double_exc = do_double_exc
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#s["omp_parallel"] = """!$OMP PARALLEL DEFAULT(NONE) &
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s["omp_parallel"] = """ PROVIDE elec_num_tab
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!$OMP PARALLEL DEFAULT(SHARED) &
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!$OMP PRIVATE(i,j,k,l,keys_out,hole,particle, &
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!$OMP occ_particle,occ_hole,j_a,k_a,other_spin, &
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!$OMP hole_save,ispin,jj,l_a,ib_jb_pairs,array_pairs, &
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!$OMP accu,i_a,hole_tmp,particle_tmp,occ_particle_tmp, &
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!$OMP occ_hole_tmp,key_idx,i_b,j_b,key,N_elec_in_key_part_1,&
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!$OMP N_elec_in_key_hole_1,N_elec_in_key_part_2, &
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!$OMP N_elec_in_key_hole_2,ia_ja_pairs,key_union_hole_part) &
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!$OMP SHARED(key_in,N_int,elec_num_tab,mo_tot_num, &
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!$OMP hole_1, particl_1, hole_2, particl_2, &
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!$OMP elec_alpha_num,i_generator) FIRSTPRIVATE(iproc)"""
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s["omp_end_parallel"] = "!$OMP END PARALLEL"
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s["omp_master"] = "!$OMP MASTER"
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s["omp_end_master"] = "!$OMP END MASTER"
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s["omp_barrier"] = "!$OMP BARRIER"
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s["omp_do"] = "!$OMP DO SCHEDULE (static,1)"
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s["omp_enddo"] = "!$OMP ENDDO NOWAIT"
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# s["omp_parallel"] = """ PROVIDE elec_num_tab
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# !$OMP PARALLEL DEFAULT(SHARED) &
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# !$OMP PRIVATE(i,j,k,l,keys_out,hole,particle, &
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# !$OMP occ_particle,occ_hole,j_a,k_a,other_spin, &
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# !$OMP hole_save,ispin,jj,l_a,ib_jb_pairs,array_pairs, &
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# !$OMP accu,i_a,hole_tmp,particle_tmp,occ_particle_tmp, &
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# !$OMP occ_hole_tmp,key_idx,i_b,j_b,key,N_elec_in_key_part_1,&
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# !$OMP N_elec_in_key_hole_1,N_elec_in_key_part_2, &
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# !$OMP N_elec_in_key_hole_2,ia_ja_pairs,key_union_hole_part) &
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# !$OMP SHARED(key_in,N_int,elec_num_tab,mo_tot_num, &
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# !$OMP hole_1, particl_1, hole_2, particl_2, &
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# !$OMP elec_alpha_num,i_generator) FIRSTPRIVATE(iproc)"""
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# s["omp_end_parallel"] = "!$OMP END PARALLEL"
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# s["omp_master"] = "!$OMP MASTER"
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# s["omp_end_master"] = "!$OMP END MASTER"
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# s["omp_barrier"] = "!$OMP BARRIER"
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# s["omp_do"] = "!$OMP DO SCHEDULE (static,1)"
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# s["omp_enddo"] = "!$OMP ENDDO"
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d = { True : '.True.', False : '.False.'}
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s["do_mono_excitations"] = d[do_mono_exc]
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@ -289,11 +286,6 @@ class H_apply(object):
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"""
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def unset_skip(self):
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self["skip"] = """
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"""
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def set_filter_2h_2p(self):
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self["filter2h2p_double"] = """
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if (is_a_two_holes_two_particles(key)) cycle
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@ -400,9 +392,9 @@ class H_apply(object):
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pt2_old(k) = pt2(k)
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enddo
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"""
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self.data["omp_parallel"] += """&
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!$OMP SHARED(N_st) PRIVATE(e_2_pert_buffer,coef_pert_buffer) &
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!$OMP PRIVATE(sum_e_2_pert, sum_norm_pert, sum_H_pert_diag)"""
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# self.data["omp_parallel"] += """&
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# !$OMP SHARED(N_st) PRIVATE(e_2_pert_buffer,coef_pert_buffer) &
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# !$OMP PRIVATE(sum_e_2_pert, sum_norm_pert, sum_H_pert_diag)"""
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def set_selection_pt2(self,pert):
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if self.selection_pt2 is not None:
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@ -434,22 +426,8 @@ class H_apply(object):
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call fill_H_apply_buffer_selection(key_idx,keys_out,e_2_pert_buffer, &
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coef_pert_buffer,N_st,N_int,iproc,select_max_out)
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"""
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self.data["omp_parallel"] += """&
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!$OMP REDUCTION (max:select_max_out)"""
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self.data["skip"] = """
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if (i_generator < size_select_max) then
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if (select_max(i_generator) < selection_criterion_min*selection_criterion_factor) then
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! OMP CRITICAL
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do k=1,N_st
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norm_psi(k) = norm_psi(k) + psi_coef_generators(i_generator,k)*psi_coef_generators(i_generator,k)
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pt2_old(k) = 0.d0
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enddo
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! OMP END CRITICAL
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cycle
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endif
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select_max(i_generator) = 0.d0
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endif
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"""
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# self.data["omp_parallel"] += """&
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# !$OMP REDUCTION (max:select_max_out)"""
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def unset_openmp(self):
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@ -498,15 +476,4 @@ class H_apply_zmq(H_apply):
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def set_selection_pt2(self,pert):
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H_apply.set_selection_pt2(self,pert)
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self.data["skip"] = """
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if (i_generator < size_select_max) then
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if (select_max(i_generator) < selection_criterion_min*selection_criterion_factor) then
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do k=1,N_st
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pt2(k) = select_max(i_generator)
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enddo
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cycle
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endif
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select_max(i_generator) = 0.d0
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endif
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"""
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@ -14,14 +14,6 @@ subroutine $subroutine_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl
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$declarations
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! print *, "bbbbbbbbbbbbbbb"
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! call debug_det(key_in, N_int)
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! call debug_det(hole_1, N_int)
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! call debug_det(hole_2, N_int)
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! call debug_det(particl_1, N_int)
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! call debug_det(particl_2, N_int)
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! print *, "eeeeeeeeeeeeeeee"
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highest = 0
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do k=1,N_int*bit_kind_size
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status(k,1) = 0
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@ -43,32 +35,6 @@ subroutine $subroutine_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl
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end do
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end do
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! ! GEL D'ELECTRONS
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! ! nt = 0
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! do i=1,i_generator-1
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! if(key_in(1,1) == key_prev(1,1,i)) then
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! tmp = xor(key_in(1,2), key_prev(1,2,i))
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! if(popcnt(tmp) == 2) then
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! ns = 1+trailz(iand(tmp, key_in(1,2)))
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! ! if(status(ns, 2) /= 0) then
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! ! nt += 1
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! ! end if
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! status(ns, 2) = 0
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! end if
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! else if(key_in(1,2) == key_prev(1,2,i)) then
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! tmp = xor(key_in(1,1), key_prev(1,1,i))
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! if(popcnt(tmp) == 2) then
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! ns = 1+trailz(iand(tmp, key_in(1,1)))
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! ! if(status(ns, 1) /= 0) then
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! ! nt += 1
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! ! end if
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! status(ns, 1) = 0
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! end if
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! end if
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! end do
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! ! print *, "nt", nt, i_generator
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do sp=1,2
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do p1=1,highest
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if(status(p1, sp) == 0) then
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@ -9,7 +9,7 @@ subroutine $subroutine($params_main)
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$decls_main
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integer :: i_generator, nmax
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integer :: i_generator
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double precision :: wall_0, wall_1
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integer(bit_kind), allocatable :: mask(:,:,:)
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integer :: ispin, k
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@ -20,15 +20,11 @@ subroutine $subroutine($params_main)
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PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators
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nmax = mod( N_det_generators,nproc )
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call wall_time(wall_0)
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iproc = 0
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allocate( mask(N_int,2,6), fock_diag_tmp(2,mo_tot_num+1) )
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do i_generator=1,nmax
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$skip
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do i_generator=1,N_det_generators
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! Compute diagonal of the Fock matrix
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call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
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@ -78,67 +74,6 @@ subroutine $subroutine($params_main)
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deallocate( mask, fock_diag_tmp )
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!$OMP PARALLEL DEFAULT(SHARED) &
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!$OMP PRIVATE(i_generator,wall_1,wall_0,ispin,k,mask,iproc,fock_diag_tmp)
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call wall_time(wall_0)
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!$ iproc = omp_get_thread_num()
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allocate( mask(N_int,2,6), fock_diag_tmp(2,mo_tot_num+1) )
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!$OMP DO SCHEDULE(dynamic,1)
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do i_generator=nmax+1,N_det_generators
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$skip
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! Compute diagonal of the Fock matrix
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call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
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! Create bit masks for holes and particles
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do ispin=1,2
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do k=1,N_int
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mask(k,ispin,s_hole) = &
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iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), &
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psi_det_generators(k,ispin,i_generator) )
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mask(k,ispin,s_part) = &
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iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), &
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not(psi_det_generators(k,ispin,i_generator)) )
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mask(k,ispin,d_hole1) = &
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iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), &
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psi_det_generators(k,ispin,i_generator) )
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mask(k,ispin,d_part1) = &
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iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), &
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not(psi_det_generators(k,ispin,i_generator)) )
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mask(k,ispin,d_hole2) = &
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iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), &
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psi_det_generators(k,ispin,i_generator) )
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mask(k,ispin,d_part2) = &
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iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), &
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not (psi_det_generators(k,ispin,i_generator)) )
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enddo
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enddo
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if($do_double_excitations)then
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call $subroutine_diexc(psi_det_generators(1,1,i_generator), &
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psi_det_generators(1,1,1), &
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mask(1,1,d_hole1), mask(1,1,d_part1), &
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mask(1,1,d_hole2), mask(1,1,d_part2), &
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fock_diag_tmp, i_generator, iproc $params_post)
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endif
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if($do_mono_excitations)then
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call $subroutine_monoexc(psi_det_generators(1,1,i_generator), &
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mask(1,1,s_hole ), mask(1,1,s_part ), &
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fock_diag_tmp, i_generator, iproc $params_post)
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endif
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!$OMP CRITICAL
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call wall_time(wall_1)
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$printout_always
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if (wall_1 - wall_0 > 2.d0) then
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$printout_now
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wall_0 = wall_1
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endif
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!$OMP END CRITICAL
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enddo
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!$OMP END DO
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deallocate( mask, fock_diag_tmp )
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!$OMP END PARALLEL
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$copy_buffer
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$generate_psi_guess
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@ -22,8 +22,8 @@ subroutine $subroutine($params_main)
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$initialization
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PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators
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integer(ZMQ_PTR), external :: new_zmq_pair_socket, zmq_socket_pull
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integer(ZMQ_PTR) :: zmq_socket_pair
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integer(ZMQ_PTR), external :: new_zmq_pair_socket
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integer(ZMQ_PTR) :: zmq_socket_pair, zmq_socket_pull
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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double precision, allocatable :: pt2_generators(:,:), norm_pert_generators(:,:)
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@ -41,10 +41,10 @@ subroutine $subroutine($params_main)
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if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
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stop 'Unable to put psi on ZMQ server'
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endif
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if (zmq_put_N_det_generators(zmq_to_qp_run_socket, worker_id) == -1) then
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if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
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stop 'Unable to put N_det_generators on ZMQ server'
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endif
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if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, worker_id) == -1) then
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if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
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stop 'Unable to put N_det_selectors on ZMQ server'
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endif
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',energy,size(energy)) == -1) then
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@ -67,7 +67,7 @@ subroutine $subroutine($params_main)
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PROVIDE nproc N_states
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i) &
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!$OMP SHARED(zmq_socket_pair,N_states, pt2_generators, norm_pert_generators, H_pert_diag_generators, n, task_id, i_generator) &
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!$OMP SHARED(zmq_socket_pair,N_states, pt2_generators, norm_pert_generators, H_pert_diag_generators, n, task_id, i_generator,zmq_socket_pull) &
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!$OMP num_threads(nproc+1)
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i = omp_get_thread_num()
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if (i == 0) then
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