subroutine H_apply_dressed_pert_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_generator, iproc_in , delta_ij_generators_, Ndet_generators,psi_det_generators_input,E_ref ) use omp_lib use bitmasks implicit none BEGIN_DOC ! Generate all double excitations of key_in using the bit masks of holes and ! particles. ! Assume N_int is already provided. END_DOC integer,parameter :: size_max = 3072 integer, intent(in) :: Ndet_generators double precision, intent(inout) :: delta_ij_generators_(Ndet_generators,Ndet_generators),E_ref integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators) integer ,intent(in) :: i_generator integer(bit_kind),intent(in) :: key_in(N_int,2) integer(bit_kind),allocatable :: keys_out(:,:,:) integer(bit_kind), intent(in) :: hole_1(N_int,2), particl_1(N_int,2) integer(bit_kind), intent(in) :: hole_2(N_int,2), particl_2(N_int,2) integer, intent(in) :: iproc_in integer(bit_kind), allocatable :: hole_save(:,:) integer(bit_kind), allocatable :: key(:,:),hole(:,:), particle(:,:) integer(bit_kind), allocatable :: hole_tmp(:,:), particle_tmp(:,:) integer(bit_kind), allocatable :: key_union_hole_part(:) integer :: ii,i,jj,j,k,ispin,l integer, allocatable :: occ_particle(:,:), occ_hole(:,:) integer, allocatable :: occ_particle_tmp(:,:), occ_hole_tmp(:,:) integer :: kk,pp,other_spin,key_idx integer :: N_elec_in_key_hole_1(2),N_elec_in_key_part_1(2) integer :: N_elec_in_key_hole_2(2),N_elec_in_key_part_2(2) double precision :: mo_bielec_integral logical :: is_a_two_holes_two_particles integer, allocatable :: ia_ja_pairs(:,:,:) integer, allocatable :: ib_jb_pairs(:,:) double precision :: diag_H_mat_elem integer :: iproc integer :: jtest_vvvv integer(omp_lock_kind), save :: lck, ifirst=0 if (ifirst == 0) then !$ call omp_init_lock(lck) ifirst=1 endif logical :: check_double_excitation logical :: is_a_1h1p logical :: b_cycle check_double_excitation = .True. iproc = iproc_in PROVIDE elec_num_tab ! !$OMP PARALLEL DEFAULT(SHARED) & ! !$OMP PRIVATE(i,j,k,l,keys_out,hole,particle, & ! !$OMP occ_particle,occ_hole,j_a,k_a,other_spin, & ! !$OMP hole_save,ispin,jj,l_a,ib_jb_pairs,array_pairs, & ! !$OMP accu,i_a,hole_tmp,particle_tmp,occ_particle_tmp, & ! !$OMP occ_hole_tmp,key_idx,i_b,j_b,key,N_elec_in_key_part_1,& ! !$OMP N_elec_in_key_hole_1,N_elec_in_key_part_2, & ! !$OMP N_elec_in_key_hole_2,ia_ja_pairs,key_union_hole_part) & ! !$OMP SHARED(key_in,N_int,elec_num_tab,mo_tot_num, & ! !$OMP hole_1, particl_1, hole_2, particl_2, & ! !$OMP elec_alpha_num,i_generator) FIRSTPRIVATE(iproc) !$ iproc = omp_get_thread_num() allocate (keys_out(N_int,2,size_max), hole_save(N_int,2), & key(N_int,2),hole(N_int,2), particle(N_int,2), hole_tmp(N_int,2),& particle_tmp(N_int,2), occ_particle(N_int*bit_kind_size,2), & occ_hole(N_int*bit_kind_size,2), occ_particle_tmp(N_int*bit_kind_size,2),& occ_hole_tmp(N_int*bit_kind_size,2),key_union_hole_part(N_int)) !!!! First couple hole particle do j = 1, N_int hole(j,1) = iand(hole_1(j,1),key_in(j,1)) hole(j,2) = iand(hole_1(j,2),key_in(j,2)) particle(j,1) = iand(xor(particl_1(j,1),key_in(j,1)),particl_1(j,1)) particle(j,2) = iand(xor(particl_1(j,2),key_in(j,2)),particl_1(j,2)) enddo call bitstring_to_list(particle(1,1),occ_particle(1,1),N_elec_in_key_part_1(1),N_int) call bitstring_to_list(particle(1,2),occ_particle(1,2),N_elec_in_key_part_1(2),N_int) call bitstring_to_list(hole(1,1),occ_hole(1,1),N_elec_in_key_hole_1(1),N_int) call bitstring_to_list(hole(1,2),occ_hole(1,2),N_elec_in_key_hole_1(2),N_int) allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_tot_num,2), & ib_jb_pairs(2,0:(elec_alpha_num)*mo_tot_num)) do ispin=1,2 i=0 do ii=N_elec_in_key_hole_1(ispin),1,-1 ! hole i_a = occ_hole(ii,ispin) ASSERT (i_a > 0) ASSERT (i_a <= mo_tot_num) do jj=1,N_elec_in_key_part_1(ispin) !particle j_a = occ_particle(jj,ispin) ASSERT (j_a > 0) ASSERT (j_a <= mo_tot_num) i += 1 ia_ja_pairs(1,i,ispin) = i_a ia_ja_pairs(2,i,ispin) = j_a enddo enddo ia_ja_pairs(1,0,ispin) = i enddo key_idx = 0 integer :: i_a,j_a,i_b,j_b,k_a,l_a,k_b,l_b integer(bit_kind) :: test(N_int,2) double precision :: accu logical, allocatable :: array_pairs(:,:) allocate(array_pairs(mo_tot_num,mo_tot_num)) accu = 0.d0 do ispin=1,2 other_spin = iand(ispin,1)+1 ! !$OMP DO SCHEDULE (static) do ii=1,ia_ja_pairs(1,0,ispin) i_a = ia_ja_pairs(1,ii,ispin) ASSERT (i_a > 0) ASSERT (i_a <= mo_tot_num) j_a = ia_ja_pairs(2,ii,ispin) ASSERT (j_a > 0) ASSERT (j_a <= mo_tot_num) hole = key_in k = ishft(i_a-1,-bit_kind_shift)+1 j = i_a-ishft(k-1,bit_kind_shift)-1 hole(k,ispin) = ibclr(hole(k,ispin),j) k_a = ishft(j_a-1,-bit_kind_shift)+1 l_a = j_a-ishft(k_a-1,bit_kind_shift)-1 hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a) !!!! Second couple hole particle do j = 1, N_int hole_tmp(j,1) = iand(hole_2(j,1),hole(j,1)) hole_tmp(j,2) = iand(hole_2(j,2),hole(j,2)) particle_tmp(j,1) = iand(xor(particl_2(j,1),hole(j,1)),particl_2(j,1)) particle_tmp(j,2) = iand(xor(particl_2(j,2),hole(j,2)),particl_2(j,2)) enddo call bitstring_to_list(particle_tmp(1,1),occ_particle_tmp(1,1),N_elec_in_key_part_2(1),N_int) call bitstring_to_list(particle_tmp(1,2),occ_particle_tmp(1,2),N_elec_in_key_part_2(2),N_int) call bitstring_to_list(hole_tmp (1,1),occ_hole_tmp (1,1),N_elec_in_key_hole_2(1),N_int) call bitstring_to_list(hole_tmp (1,2),occ_hole_tmp (1,2),N_elec_in_key_hole_2(2),N_int) ! hole = a^(+)_j_a(ispin) a_i_a(ispin)|key_in> : mono exc :: orb(i_a,ispin) --> orb(j_a,ispin) hole_save = hole ! Build array of the non-zero integrals of second excitation array_pairs = .True. if (ispin == 1) then integer :: jjj i=0 do kk = 1,N_elec_in_key_hole_2(other_spin) i_b = occ_hole_tmp(kk,other_spin) ASSERT (i_b > 0) ASSERT (i_b <= mo_tot_num) do jjj=1,N_elec_in_key_part_2(other_spin) ! particule j_b = occ_particle_tmp(jjj,other_spin) ASSERT (j_b > 0) ASSERT (j_b <= mo_tot_num) if (array_pairs(i_b,j_b)) then i+= 1 ib_jb_pairs(1,i) = i_b ib_jb_pairs(2,i) = j_b endif enddo enddo ib_jb_pairs(1,0) = i do kk = 1,ib_jb_pairs(1,0) hole = hole_save i_b = ib_jb_pairs(1,kk) j_b = ib_jb_pairs(2,kk) k = ishft(i_b-1,-bit_kind_shift)+1 j = i_b-ishft(k-1,bit_kind_shift)-1 hole(k,other_spin) = ibclr(hole(k,other_spin),j) key = hole k = ishft(j_b-1,-bit_kind_shift)+1 l = j_b-ishft(k-1,bit_kind_shift)-1 key(k,other_spin) = ibset(key(k,other_spin),l) key_idx += 1 do k=1,N_int keys_out(k,1,key_idx) = key(k,1) keys_out(k,2,key_idx) = key(k,2) enddo ASSERT (key_idx <= size_max) if (key_idx == size_max) then call standard_dress(delta_ij_generators_,size_max,Ndet_generators,i_generator,key_idx,keys_out,N_int,iproc,psi_det_generators_input,E_ref) key_idx = 0 endif enddo endif ! does all the mono excitations of the same spin i=0 do kk = 1,N_elec_in_key_hole_2(ispin) i_b = occ_hole_tmp(kk,ispin) if (i_b <= i_a.or.i_b == j_a) cycle ASSERT (i_b > 0) ASSERT (i_b <= mo_tot_num) do jjj=1,N_elec_in_key_part_2(ispin) ! particule j_b = occ_particle_tmp(jjj,ispin) ASSERT (j_b > 0) ASSERT (j_b <= mo_tot_num) if (j_b <= j_a) cycle if (array_pairs(i_b,j_b)) then i+= 1 ib_jb_pairs(1,i) = i_b ib_jb_pairs(2,i) = j_b endif enddo enddo ib_jb_pairs(1,0) = i do kk = 1,ib_jb_pairs(1,0) hole = hole_save i_b = ib_jb_pairs(1,kk) j_b = ib_jb_pairs(2,kk) k = ishft(i_b-1,-bit_kind_shift)+1 j = i_b-ishft(k-1,bit_kind_shift)-1 hole(k,ispin) = ibclr(hole(k,ispin),j) key = hole k = ishft(j_b-1,-bit_kind_shift)+1 l = j_b-ishft(k-1,bit_kind_shift)-1 key(k,ispin) = ibset(key(k,ispin),l) key_idx += 1 do k=1,N_int keys_out(k,1,key_idx) = key(k,1) keys_out(k,2,key_idx) = key(k,2) enddo ASSERT (key_idx <= size_max) if (key_idx == size_max) then call standard_dress(delta_ij_generators_,size_max,Ndet_generators,i_generator,key_idx,keys_out,N_int,iproc,psi_det_generators_input,E_ref) key_idx = 0 endif enddo ! kk enddo ! ii ! !$OMP ENDDO NOWAIT enddo ! ispin call standard_dress(delta_ij_generators_,size_max,Ndet_generators,i_generator,key_idx,keys_out,N_int,iproc,psi_det_generators_input,E_ref) deallocate (ia_ja_pairs, ib_jb_pairs, & keys_out, hole_save, & key,hole, particle, hole_tmp,& particle_tmp, occ_particle, & occ_hole, occ_particle_tmp,& occ_hole_tmp,array_pairs,key_union_hole_part) ! !$OMP END PARALLEL end subroutine H_apply_dressed_pert_monoexc(key_in, hole_1,particl_1,i_generator,iproc_in , delta_ij_generators_, Ndet_generators,psi_det_generators_input,E_ref ) use omp_lib use bitmasks implicit none BEGIN_DOC ! Generate all single excitations of key_in using the bit masks of holes and ! particles. ! Assume N_int is already provided. END_DOC integer,parameter :: size_max = 3072 integer, intent(in) :: Ndet_generators double precision, intent(inout) :: E_ref double precision, intent(inout) :: delta_ij_generators_(Ndet_generators,Ndet_generators) integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators) integer ,intent(in) :: i_generator integer(bit_kind),intent(in) :: key_in(N_int,2) integer(bit_kind),intent(in) :: hole_1(N_int,2), particl_1(N_int,2) integer, intent(in) :: iproc_in integer(bit_kind),allocatable :: keys_out(:,:,:) integer(bit_kind),allocatable :: hole_save(:,:) integer(bit_kind),allocatable :: key(:,:),hole(:,:), particle(:,:) integer(bit_kind),allocatable :: hole_tmp(:,:), particle_tmp(:,:) integer(bit_kind),allocatable :: hole_2(:,:), particl_2(:,:) integer :: ii,i,jj,j,k,ispin,l integer,allocatable :: occ_particle(:,:), occ_hole(:,:) integer,allocatable :: occ_particle_tmp(:,:), occ_hole_tmp(:,:) integer,allocatable :: ib_jb_pairs(:,:) integer :: kk,pp,other_spin,key_idx integer :: N_elec_in_key_hole_1(2),N_elec_in_key_part_1(2) integer :: N_elec_in_key_hole_2(2),N_elec_in_key_part_2(2) logical :: is_a_two_holes_two_particles integer(bit_kind), allocatable :: key_union_hole_part(:) integer, allocatable :: ia_ja_pairs(:,:,:) logical, allocatable :: array_pairs(:,:) double precision :: diag_H_mat_elem integer(omp_lock_kind), save :: lck, ifirst=0 integer :: iproc logical :: check_double_excitation logical :: is_a_1h1p logical :: is_a_1h logical :: is_a_1p iproc = iproc_in check_double_excitation = .True. check_double_excitation = .False. if (ifirst == 0) then ifirst=1 !!$ call omp_init_lock(lck) endif PROVIDE elec_num_tab ! !$OMP PARALLEL DEFAULT(SHARED) & ! !$OMP PRIVATE(i,j,k,l,keys_out,hole,particle, & ! !$OMP occ_particle,occ_hole,j_a,k_a,other_spin, & ! !$OMP hole_save,ispin,jj,l_a,ib_jb_pairs,array_pairs, & ! !$OMP accu,i_a,hole_tmp,particle_tmp,occ_particle_tmp, & ! !$OMP occ_hole_tmp,key_idx,i_b,j_b,key,N_elec_in_key_part_1,& ! !$OMP N_elec_in_key_hole_1,N_elec_in_key_part_2, & ! !$OMP N_elec_in_key_hole_2,ia_ja_pairs,key_union_hole_part) & ! !$OMP SHARED(key_in,N_int,elec_num_tab,mo_tot_num, & ! !$OMP hole_1, particl_1, hole_2, particl_2, & ! !$OMP elec_alpha_num,i_generator) FIRSTPRIVATE(iproc) !!$ iproc = omp_get_thread_num() allocate (keys_out(N_int,2,size_max), hole_save(N_int,2), & key(N_int,2),hole(N_int,2), particle(N_int,2), hole_tmp(N_int,2),& particle_tmp(N_int,2), occ_particle(N_int*bit_kind_size,2), & occ_hole(N_int*bit_kind_size,2), occ_particle_tmp(N_int*bit_kind_size,2),& occ_hole_tmp(N_int*bit_kind_size,2),key_union_hole_part(N_int)) !!!! First couple hole particle do j = 1, N_int hole(j,1) = iand(hole_1(j,1),key_in(j,1)) hole(j,2) = iand(hole_1(j,2),key_in(j,2)) particle(j,1) = iand(xor(particl_1(j,1),key_in(j,1)),particl_1(j,1)) particle(j,2) = iand(xor(particl_1(j,2),key_in(j,2)),particl_1(j,2)) enddo call bitstring_to_list(particle(1,1),occ_particle(1,1),N_elec_in_key_part_1(1),N_int) call bitstring_to_list(particle(1,2),occ_particle(1,2),N_elec_in_key_part_1(2),N_int) call bitstring_to_list(hole (1,1),occ_hole (1,1),N_elec_in_key_hole_1(1),N_int) call bitstring_to_list(hole (1,2),occ_hole (1,2),N_elec_in_key_hole_1(2),N_int) allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_tot_num,2)) do ispin=1,2 i=0 do ii=N_elec_in_key_hole_1(ispin),1,-1 ! hole i_a = occ_hole(ii,ispin) do jj=1,N_elec_in_key_part_1(ispin) !particule j_a = occ_particle(jj,ispin) i += 1 ia_ja_pairs(1,i,ispin) = i_a ia_ja_pairs(2,i,ispin) = j_a enddo enddo ia_ja_pairs(1,0,ispin) = i enddo key_idx = 0 integer :: i_a,j_a,i_b,j_b,k_a,l_a,k_b,l_b integer(bit_kind) :: test(N_int,2) double precision :: accu accu = 0.d0 integer :: jjtest,na,nb do ispin=1,2 other_spin = iand(ispin,1)+1 ! !$OMP DO SCHEDULE (static) do ii=1,ia_ja_pairs(1,0,ispin) i_a = ia_ja_pairs(1,ii,ispin) j_a = ia_ja_pairs(2,ii,ispin) hole = key_in k = ishft(i_a-1,-bit_kind_shift)+1 j = i_a-ishft(k-1,bit_kind_shift)-1 hole(k,ispin) = ibclr(hole(k,ispin),j) k_a = ishft(j_a-1,-bit_kind_shift)+1 l_a = j_a-ishft(k_a-1,bit_kind_shift)-1 hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a) na = 0 nb = 0 ! if (is_a_1h(hole)) then ! cycle ! endif ! if (is_a_1p(hole)) then ! cycle ! endif key_idx += 1 do k=1,N_int keys_out(k,1,key_idx) = hole(k,1) keys_out(k,2,key_idx) = hole(k,2) enddo if (key_idx == size_max) then call standard_dress(delta_ij_generators_,size_max,Ndet_generators,i_generator,key_idx,keys_out,N_int,iproc,psi_det_generators_input,E_ref) key_idx = 0 endif enddo ! ii ! !$OMP ENDDO NOWAIT enddo ! ispin call standard_dress(delta_ij_generators_,size_max,Ndet_generators,i_generator,key_idx,keys_out,N_int,iproc,psi_det_generators_input,E_ref) deallocate (ia_ja_pairs, & keys_out, hole_save, & key,hole, particle, hole_tmp,& particle_tmp, occ_particle, & occ_hole, occ_particle_tmp,& occ_hole_tmp,key_union_hole_part) ! !$OMP END PARALLEL end subroutine H_apply_dressed_pert(delta_ij_generators_, Ndet_generators,psi_det_generators_input,E_ref) implicit none use omp_lib use bitmasks BEGIN_DOC ! Calls H_apply on the HF determinant and selects all connected single and double ! excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. END_DOC integer, intent(in) :: Ndet_generators double precision, intent(inout) :: E_ref double precision, intent(inout) :: delta_ij_generators_(Ndet_generators,Ndet_generators) integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators) integer :: i_generator, nmax double precision :: wall_0, wall_1 integer(omp_lock_kind) :: lck integer(bit_kind), allocatable :: mask(:,:,:) integer :: ispin, k integer :: iproc PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map nmax = mod( Ndet_generators,nproc ) ! !$ call omp_init_lock(lck) call wall_time(wall_0) iproc = 0 allocate( mask(N_int,2,6) ) do i_generator=1,nmax ! ! Create bit masks for holes and particles do ispin=1,2 do k=1,N_int mask(k,ispin,s_hole) = & iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), & psi_det_generators_input(k,ispin,i_generator) ) mask(k,ispin,s_part) = & iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), & not(psi_det_generators_input(k,ispin,i_generator)) ) mask(k,ispin,d_hole1) = & iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), & psi_det_generators_input(k,ispin,i_generator) ) mask(k,ispin,d_part1) = & iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), & not(psi_det_generators_input(k,ispin,i_generator)) ) mask(k,ispin,d_hole2) = & iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), & psi_det_generators_input(k,ispin,i_generator) ) mask(k,ispin,d_part2) = & iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), & not(psi_det_generators_input(k,ispin,i_generator)) ) enddo enddo if(.False.)then call H_apply_dressed_pert_diexc(psi_det_generators_input(1,1,i_generator), & mask(1,1,d_hole1), mask(1,1,d_part1), & mask(1,1,d_hole2), mask(1,1,d_part2), & i_generator, iproc , delta_ij_generators_, Ndet_generators,psi_det_generators_input,E_ref) endif if(.True.)then call H_apply_dressed_pert_monoexc(psi_det_generators_input(1,1,i_generator), & mask(1,1,s_hole ), mask(1,1,s_part ), & i_generator, iproc , delta_ij_generators_, Ndet_generators,psi_det_generators_input,E_ref) endif call wall_time(wall_1) if (wall_1 - wall_0 > 2.d0) then write(*,*) & 100.*float(i_generator)/float(Ndet_generators), '% in ', wall_1-wall_0, 's' wall_0 = wall_1 endif enddo deallocate( mask ) ! !$OMP PARALLEL DEFAULT(SHARED) & ! !$OMP PRIVATE(i_generator,wall_1,wall_0,ispin,k,mask,iproc) call wall_time(wall_0) ! !$ iproc = omp_get_thread_num() allocate( mask(N_int,2,6) ) ! !$OMP DO SCHEDULE(dynamic,1) do i_generator=nmax+1,Ndet_generators ! Create bit masks for holes and particles do ispin=1,2 do k=1,N_int mask(k,ispin,s_hole) = & iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), & psi_det_generators_input(k,ispin,i_generator) ) mask(k,ispin,s_part) = & iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), & not(psi_det_generators_input(k,ispin,i_generator)) ) mask(k,ispin,d_hole1) = & iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), & psi_det_generators_input(k,ispin,i_generator) ) mask(k,ispin,d_part1) = & iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), & not(psi_det_generators_input(k,ispin,i_generator)) ) mask(k,ispin,d_hole2) = & iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), & psi_det_generators_input(k,ispin,i_generator) ) mask(k,ispin,d_part2) = & iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), & not (psi_det_generators_input(k,ispin,i_generator)) ) enddo enddo if(.False.)then call H_apply_dressed_pert_diexc(psi_det_generators_input(1,1,i_generator), & mask(1,1,d_hole1), mask(1,1,d_part1), & mask(1,1,d_hole2), mask(1,1,d_part2), & i_generator, iproc , delta_ij_generators_, Ndet_generators,psi_det_generators_input,E_ref) endif if(.True.)then call H_apply_dressed_pert_monoexc(psi_det_generators_input(1,1,i_generator), & mask(1,1,s_hole ), mask(1,1,s_part ), & i_generator, iproc , delta_ij_generators_, Ndet_generators,psi_det_generators_input,E_ref) endif ! !$ call omp_set_lock(lck) call wall_time(wall_1) if (wall_1 - wall_0 > 2.d0) then write(*,*) & 100.*float(i_generator)/float(Ndet_generators), '% in ', wall_1-wall_0, 's' wall_0 = wall_1 endif ! !$ call omp_unset_lock(lck) enddo ! !$OMP END DO deallocate( mask ) ! !$OMP END PARALLEL ! !$ call omp_destroy_lock(lck) end