subroutine selection_slave(thread,iproc) use f77_zmq use selection_types implicit none integer, intent(in) :: thread, iproc integer :: rc, i integer :: worker_id, task_id(100), ctask, ltask character*(512) :: task 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 logical :: done 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) buf%N = 0 ctask = 1 do call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task) done = task_id(ctask) == 0 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 ?? 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) do i=1, ctask call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i)) end do ctask = 0 end if if(done) exit ctask = ctask + 1 end do call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id) call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) call end_zmq_push_socket(zmq_socket_push,thread) end subroutine subroutine push_selection_results(zmq_socket_push, b, task_id, ntask) use f77_zmq use selection_types implicit none integer(ZMQ_PTR), intent(in) :: zmq_socket_push type(selection_buffer), intent(inout) :: b integer, intent(in) :: ntask, task_id(*) integer :: rc call sort_selection_buffer(b) rc = f77_zmq_send( zmq_socket_push, b%cur, 4, 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) rc = f77_zmq_send( zmq_socket_push, ntask, 4, ZMQ_SNDMORE) rc = f77_zmq_send( zmq_socket_push, task_id(1), ntask*4, 0) end subroutine subroutine pull_selection_results(zmq_socket_pull, 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(out) :: val(*) integer(bit_kind), intent(out) :: det(N_int, 2, *) integer, intent(out) :: N, ntask, task_id(*) integer :: rc, rn, i rc = f77_zmq_recv( zmq_socket_pull, N, 4, 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) rc = f77_zmq_recv( zmq_socket_pull, ntask, 4, ZMQ_SNDMORE) rc = f77_zmq_recv( zmq_socket_pull, task_id(1), ntask*4, 0) end subroutine subroutine select_connected(i_generator,E0,b) use f77_zmq use bitmasks use selection_types implicit none integer, intent(in) :: i_generator type(selection_buffer), intent(inout) :: b integer :: k,l double precision, intent(in) :: E0(N_states) integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2) double precision :: fock_diag_tmp(2,mo_tot_num+1) call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int) do l=1,N_generators_bitmask do k=1,N_int hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole,l), psi_det_generators(k,1,i_generator)) hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole,l), psi_det_generators(k,2,i_generator)) particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) ) particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) ) hole_mask(k,1) = ior(generators_bitmask(k,1,s_hole,l), generators_bitmask(k,1,s_part,l)) hole_mask(k,2) = ior(generators_bitmask(k,2,s_hole,l), generators_bitmask(k,2,s_part,l)) 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) enddo end subroutine create_selection_buffer(N, siz, res) use selection_types implicit none integer, intent(in) :: N, siz type(selection_buffer), intent(out) :: res allocate(res%det(N_int, 2, siz), res%val(siz)) res%val = 0d0 res%det = 0_8 res%N = N res%mini = 0d0 res%cur = 0 end subroutine subroutine add_to_selection_buffer(b, det, val) use selection_types implicit none type(selection_buffer), intent(inout) :: b integer(bit_kind), intent(in) :: det(N_int, 2) double precision, intent(in) :: val integer :: i if(dabs(val) >= b%mini) then b%cur += 1 b%det(:,:,b%cur) = det(:,:) b%val(b%cur) = val if(b%cur == size(b%val)) then call sort_selection_buffer(b) end if end if end subroutine subroutine sort_selection_buffer(b) use selection_types implicit none type(selection_buffer), intent(inout) :: b double precision, allocatable :: vals(:), absval(:) integer, allocatable :: iorder(:) integer(bit_kind), allocatable :: detmp(:,:,:) integer :: i, nmwen nmwen = min(b%N, b%cur) allocate(iorder(b%cur), detmp(N_int, 2, nmwen), absval(b%cur), vals(nmwen)) absval = -dabs(b%val(:b%cur)) do i=1,b%cur iorder(i) = i end do call dsort(absval, iorder, b%cur) do i=1, nmwen detmp(:,:,i) = b%det(:,:,iorder(i)) vals(i) = b%val(iorder(i)) end do b%det(:,:,:nmwen) = detmp(:,:,:) b%det(:,:,nmwen+1:) = 0_bit_kind b%val(:nmwen) = vals(:) b%val(nmwen+1:) = 0d0 b%mini = dabs(b%val(nmwen)) b%cur = nmwen end subroutine subroutine selection_collector(b) use f77_zmq use selection_types use bitmasks implicit none type(selection_buffer), intent(inout) :: b integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket integer(ZMQ_PTR) :: zmq_to_qp_run_socket integer(ZMQ_PTR), external :: new_zmq_pull_socket integer(ZMQ_PTR) :: zmq_socket_pull integer :: msg_size, rc, more integer :: acc, i, j, robin, N, ntask double precision, allocatable :: val(:) integer(bit_kind), allocatable :: det(:,:,:) integer, allocatable :: task_id(:) 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)) more = 1 do while (more == 1) call pull_selection_results(zmq_socket_pull, val(1), det(1,1,1), N, task_id, ntask) do i=1, N call add_to_selection_buffer(b, det(1,1,i), val(i)) end do do i=1, ntask if (task_id(i) /= 0) then call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more) endif end do end do call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) call end_zmq_pull_socket(zmq_socket_pull) call sort_selection_buffer(b) end subroutine subroutine select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,buf) use f77_zmq use bitmasks use selection_types implicit none BEGIN_DOC ! Select determinants connected to i_det by H END_DOC integer, intent(in) :: i_generator double precision, intent(in) :: fock_diag_tmp(mo_tot_num) 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 msg_size = bit_kind*N_int*2 ! Apply hole and particle masks ! ----------------------------- integer(bit_kind) :: hole(N_int,2), particle(N_int,2) do k=1,N_int hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1)) hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2)) particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1)) particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2)) enddo ! Create lists of holes and particles ! ----------------------------------- integer :: N_holes(2), N_particles(2) integer :: hole_list(N_int*bit_kind_size,2) integer :: particle_list(N_int*bit_kind_size,2) call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) ! Create excited determinants ! --------------------------- integer :: ispin, other_spin integer(bit_kind) :: exc_det(N_int,2), ion_det(N_int,2) do k=1,N_int exc_det(k,1) = psi_det_generators(k,1,i_generator) exc_det(k,2) = psi_det_generators(k,2,i_generator) ion_det(k,1) = psi_det_generators(k,1,i_generator) ion_det(k,2) = psi_det_generators(k,2,i_generator) enddo ! Create the mini wave function where = ! -------------------------------------------------------------- ! integer(bit_kind) :: psi_det_connected(N_int,2,psi_selectors_size) ! double precision :: psi_coef_connected(psi_selectors_size,N_states) integer :: ptr_microlist(0:mo_tot_num * 2 + 1), N_microlist(0:mo_tot_num * 2) integer, allocatable :: idx_microlist(:) 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)) do ispin=1,2 ! do k=1,N_int ! ion_det(k,ispin) = psi_det_generators(k,ispin,i_generator) ! enddo do i=1, N_holes(ispin) ion_det(:,:) = psi_det_generators(:,:,i_generator) integer :: i_hole i_hole = hole_list(i,ispin) ! Apply the hole integer :: j_hole, k_hole k_hole = ishft(i_hole-1,-bit_kind_shift)+1 ! N_int j_hole = i_hole-ishft(k_hole-1,bit_kind_shift)-1 ! bit index ! ion_det(k_hole,ispin) = ibclr(psi_det_generators(k_hole,ispin,i_generator),j_hole) ion_det(k_hole,ispin) = ibclr(ion_det(k_hole,ispin),j_hole) call create_microlist_single(psi_selectors, i_generator, N_det_selectors, ion_det, microlist, idx_microlist, N_microlist, ptr_microlist, N_int) do j=1, ptr_microlist(mo_tot_num * 2 + 1) - 1 psi_coef_microlist(j,:) = psi_selectors_coef(idx_microlist(j),:) enddo if(ptr_microlist(mo_tot_num * 2 + 1) == 1) then cycle endif ! Create particles ! ---------------- do j=1,N_particles(ispin) ! exc_det(k_hole,ispin) = ion_det(k_hole,ispin) exc_det(:,:) = ion_det(:,:) integer :: i_particle i_particle = particle_list(j,ispin) ! Apply the particle integer :: j_particle, k_particle k_particle = ishft(i_particle-1,-bit_kind_shift)+1 ! N_int j_particle = i_particle-ishft(k_particle-1,bit_kind_shift)-1 ! bit index ! exc_det(k_particle,ispin) = ibset(ion_det(k_particle,ispin),j_particle) exc_det(k_particle,ispin) = ibset(exc_det(k_particle,ispin),j_particle) ! TODO logical, external :: is_in_wavefunction logical :: nok ! TODO : Check connected to ref 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) i_H_psi_value = 0d0 i_H_psi_value2 = 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) ! nok = .false. sporb = i_particle + (ispin - 1) * mo_tot_num ! ! ! 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) 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) double precision :: delta_E, e_pert(N_states), e_pertm e_pert(:) = 0d0 e_pertm = 0d0 do k=1,N_states if (i_H_psi_value(k) == 0.d0) cycle delta_E = E0(k) - Hii if (delta_E < 0.d0) then e_pert(k) = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E) else 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) enddo call add_to_selection_buffer(buf, exc_det, e_pertm) endif ! Reset exc_det exc_det(k_particle,ispin) = psi_det_generators(k_particle,ispin,i_generator) enddo ! j ! Reset ion_det ion_det(k_hole,ispin) = psi_det_generators(k_hole,ispin,i_generator) enddo ! i enddo ! ispin end subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0, buf) use f77_zmq use bitmasks use selection_types implicit none BEGIN_DOC ! Select determinants connected to i_det by H END_DOC integer, intent(in) :: i_generator double precision, intent(in) :: fock_diag_tmp(mo_tot_num) 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,j1,j2,i1,i2,ib,jb integer :: msg_size msg_size = bit_kind*N_int*2 ! Apply hole and particle masks ! ----------------------------- integer(bit_kind) :: hole(N_int,2), particle(N_int,2) do k=1,N_int hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1)) hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2)) particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1)) particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2)) enddo ! Create lists of holes and particles ! ----------------------------------- integer :: N_holes(2), N_particles(2) integer :: hole_list(N_int*bit_kind_size,2) integer :: particle_list(N_int*bit_kind_size,2) call bitstring_to_list_ab(hole , hole_list , N_holes , N_int) call bitstring_to_list_ab(particle, particle_list, N_particles, N_int) ! Create excited determinants ! --------------------------- integer :: ispin1, ispin2, other_spin integer(bit_kind) :: exc_det(N_int,2), ion_det(N_int,2) integer :: ptr_microlist(0:mo_tot_num * 2 + 1), N_microlist(0:mo_tot_num * 2) double precision, allocatable :: psi_coef_microlist(:,:) integer :: ptr_tmicrolist(0:mo_tot_num * 2 + 1), N_tmicrolist(0:mo_tot_num * 2) double precision, allocatable :: psi_coef_tmicrolist(:,:) integer, allocatable :: idx_tmicrolist(:), idx_microlist(:) integer(bit_kind), allocatable :: microlist(:,:,:), tmicrolist(:,:,:) 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) 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)) do k=1,N_int exc_det(k,1) = psi_det_generators(k,1,i_generator) exc_det(k,2) = psi_det_generators(k,2,i_generator) ion_det(k,1) = psi_det_generators(k,1,i_generator) ion_det(k,2) = psi_det_generators(k,2,i_generator) enddo do ispin1=1,2 do ispin2=1,ispin1 integer :: i_hole1, i_hole2, j_hole, k_hole do i1=1, N_holes(ispin1) ib = 1 if(ispin1 == ispin2) ib = i1+1 do i2=ib, N_holes(ispin2) ion_det(:,:) = psi_det_generators(:,:,i_generator) ! call set_hole(ion_det, hole_list(i1,ispin1), ispin1, hole_list(i1,ispin1), ispin1, Nint) i_hole1 = hole_list(i1,ispin1) k_hole = ishft(i_hole1-1,-bit_kind_shift)+1 ! N_int j_hole = i_hole1-ishft(k_hole-1,bit_kind_shift)-1 ! bit index ion_det(k_hole,ispin1) = ibclr(ion_det(k_hole,ispin1),j_hole) i_hole2 = hole_list(i2,ispin2) k_hole = ishft(i_hole2-1,-bit_kind_shift)+1 ! N_int 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 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) do j=1, ptr_microlist(mo_tot_num * 2 + 1) - 1 psi_coef_microlist(j,:) = psi_selectors_coef(idx_microlist(j),:) enddo do j=1, ptr_tmicrolist(mo_tot_num * 2 + 1) - 1 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 do j1=1,N_particles(ispin1) i_particle1 = particle_list(j1, ispin1) p1 = i_particle1 + (ispin1 - 1) * mo_tot_num if(N_tmicrolist(p1) > 0 .and. idx_tmicrolist(ptr_tmicrolist(p1)) < i_generator) cycle 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(N_microlist(p1) < N_microlist(p2)) then sporb = p1 else sporb = p2 endif ! Apply the particle k_particle = ishft(i_particle2-1,-bit_kind_shift)+1 ! N_int j_particle = i_particle2-ishft(k_particle-1,bit_kind_shift)-1 ! bit index exc_det(k_particle,ispin2) = ibset(exc_det(k_particle,ispin2),j_particle) ! Apply the particle k_particle = ishft(i_particle1-1,-bit_kind_shift)+1 ! N_int j_particle = i_particle1-ishft(k_particle-1,bit_kind_shift)-1 ! bit index exc_det(k_particle,ispin1) = ibset(exc_det(k_particle,ispin1),j_particle) ! TODO logical, external :: is_in_wavefunction logical :: nok ! TODO : Check connected to ref ! 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) i_H_psi_value = 0d0 i_H_psi_value2 = 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 check_past(exc_det, microlist, idx_microlist, N_microlist(0), i_generator, nok, N_int) ! if(nok) cycle nok = .false. !call check_past(exc_det, microlist(1,1,ptr_microlist(sporb)), idx_microlist(ptr_microlist(sporb)), N_microlist(sporb), i_generator, nok, N_int) 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_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 integer :: c1, c2 double precision :: hij c1 = ptr_futur_tmicrolist(p1) c2 = ptr_futur_tmicrolist(p2) 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) i_H_psi_value = i_H_psi_value + i_H_psi_value2 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) i_H_psi_value = i_H_psi_value + i_H_psi_value2 endif exit endif if(idx_tmicrolist(c1) < idx_tmicrolist(c2)) then call i_H_j(exc_det,tmicrolist(1,1,c1),N_int,hij) do j = 1, N_states i_H_psi_value(j) = i_H_psi_value(j) + psi_coef_tmicrolist(c1,j)*hij enddo c1 += 1 else call i_H_j(exc_det,tmicrolist(1,1,c2),N_int,hij) do j = 1, N_states 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 c2 += 1 end if enddo 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) double precision :: delta_E, e_pert(N_states), e_pertm e_pert(:) = 0d0 e_pertm = 0d0 do k=1,N_states if (i_H_psi_value(k) == 0.d0) cycle delta_E = E0(k) - Hii if (delta_E < 0.d0) then e_pert(k) = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E) else 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) 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) end if ! endif ! iwf ! Reset exc_det ! exc_det(k_particle,ispin) = psi_det_generators(k_particle,ispin,i_generator) enddo ! j enddo ! Reset ion_det ! ion_det(k_hole,ispin) = psi_det_generators(k_hole,ispin,i_generator) enddo ! i enddo enddo ! ispin enddo end subroutine create_futur_ptr(ptr_microlist, idx_microlist, ptr_futur_microlist, N_futur_microlist, i_generator) integer, intent(in) :: ptr_microlist(0:mo_tot_num * 2 + 1), idx_microlist(*), i_generator integer, intent(out) :: ptr_futur_microlist(0:mo_tot_num * 2 + 1), N_futur_microlist(0:mo_tot_num * 2) integer :: i, j N_futur_microlist = 0 do i=0,mo_tot_num*2 ptr_futur_microlist(i) = ptr_microlist(i+1) do j=ptr_microlist(i), ptr_microlist(i+1) - 1 if(idx_microlist(j) >= i_generator) then ptr_futur_microlist(i) = j N_futur_microlist(i) = ptr_microlist(i+1) - j exit end if end do end do end subroutine subroutine create_microlist_single(minilist, i_cur, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint) use bitmasks integer, intent(in) :: Nint, i_cur, N_minilist integer(bit_kind), intent(in) :: minilist(Nint,2,N_minilist), key_mask(Nint,2) integer, intent(out) :: N_microlist(0:mo_tot_num*2), ptr_microlist(0:mo_tot_num*2+1), idx_microlist(N_minilist*4) integer(bit_kind), intent(out) :: microlist(Nint,2,N_minilist*4) integer :: i,j,k,s,nt,n_element(2) integer :: list(Nint*bit_kind_size,2), cur_microlist(0:mo_tot_num*2+1) integer(bit_kind) :: key_mask_neg(Nint,2), mobileMask(Nint,2) integer :: mo_tot_num_2 mo_tot_num_2 = mo_tot_num+mo_tot_num do i=1,Nint key_mask_neg(i,1) = not(key_mask(i,1)) key_mask_neg(i,2) = not(key_mask(i,2)) end do do i=0,mo_tot_num_2 N_microlist(i) = 0 enddo do i=1, N_minilist nt = 0 do j=1,Nint mobileMask(j,1) = iand(key_mask_neg(j,1), minilist(j,1,i)) mobileMask(j,2) = iand(key_mask_neg(j,2), minilist(j,2,i)) nt += popcnt(mobileMask(j, 1)) + popcnt(mobileMask(j, 2)) end do if(nt > 3) then !! TOO MANY DIFFERENCES continue else if(nt < 3) then if(i < i_cur) then !!!!!!!!!!!!!!!!!!!!! DESACTIVADO N_microlist(:) = 0 !!!! PAST LINKED TO EVERYBODY! ptr_microlist(:) = 1 return else !! FUTUR LINKED TO EVERYBODY N_microlist(0) = N_microlist(0) + 1 endif else call bitstring_to_list(mobileMask(1,1), list(1,1), n_element(1), Nint) call bitstring_to_list(mobileMask(1,2), list(1,2), n_element(2), Nint) do s=1,2 do j=1,n_element(s) nt = list(j,s) + mo_tot_num * (s-1) N_microlist(nt) = N_microlist(nt) + 1 end do end do endif end do ptr_microlist(0) = 1 do i=1,mo_tot_num_2+1 ptr_microlist(i) = ptr_microlist(i-1) + N_microlist(i-1) end do do i=0,mo_tot_num_2+1 cur_microlist(i) = ptr_microlist(i) end do do i=1, N_minilist do j=1,Nint mobileMask(j,1) = iand(key_mask_neg(j,1), minilist(j,1,i)) mobileMask(j,2) = iand(key_mask_neg(j,2), minilist(j,2,i)) end do call bitstring_to_list(mobileMask(1,1), list(1,1), n_element(1), Nint) call bitstring_to_list(mobileMask(1,2), list(1,2), n_element(2), Nint) if(n_element(1) + n_element(2) < 3) then idx_microlist(cur_microlist(0)) = i do k=1,Nint microlist(k,1,cur_microlist(0)) = minilist(k,1,i) microlist(k,2,cur_microlist(0)) = minilist(k,2,i) enddo cur_microlist(0) = cur_microlist(0) + 1 else if(n_element(1) + n_element(2) == 3) then do s = 1, 2 do j=1,n_element(s) nt = list(j,s) + mo_tot_num * (s-1) idx_microlist(cur_microlist(nt)) = i do k=1,Nint microlist(k,1,cur_microlist(nt)) = minilist(k,1,i) microlist(k,2,cur_microlist(nt)) = minilist(k,2,i) enddo cur_microlist(nt) = cur_microlist(nt) + 1 end do end do end if 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, Nint) use bitmasks integer, intent(in) :: Nint, i_cur, N_minilist integer(bit_kind), intent(in) :: minilist(Nint,2,N_minilist), key_mask(Nint,2) integer, intent(out) :: N_microlist(0:mo_tot_num*2), ptr_microlist(0:mo_tot_num*2+1), idx_microlist(N_minilist*4) integer(bit_kind), intent(out) :: microlist(Nint,2,N_minilist*4) 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) integer :: list(Nint*bit_kind_size,2), 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 mo_tot_num_2 = mo_tot_num+mo_tot_num do i=1,Nint key_mask_neg(i,1) = not(key_mask(i,1)) key_mask_neg(i,2) = not(key_mask(i,2)) end do do i=0,mo_tot_num_2 N_microlist(i) = 0 N_tmicrolist(i) = 0 enddo do i=1, N_minilist nt = 0 do j=1,Nint mobileMask(j,1) = iand(key_mask_neg(j,1), minilist(j,1,i)) mobileMask(j,2) = iand(key_mask_neg(j,2), minilist(j,2,i)) nt += popcnt(mobileMask(j, 1)) + popcnt(mobileMask(j, 2)) end do if(nt > 4) then !! TOO MANY DIFFERENCES cycle else if(nt < 3) then if(i < i_cur) then N_microlist = 0 !!!! PAST LINKED TO EVERYBODY! ptr_microlist = 1 N_tmicrolist = 0 !!!! PAST LINKED TO EVERYBODY! ptr_tmicrolist = 1 return else N_microlist(0) = N_microlist(0) + 1 endif else call bitstring_to_list(mobileMask(1,1), list(1,1), n_element(1), Nint) call bitstring_to_list(mobileMask(1,2), list(1,2), n_element(2), Nint) do s=1,2 do j=1,n_element(s) k = list(j,s) + mo_tot_num * (s-1) if(nt == 4) N_microlist(k) = N_microlist(k) + 1 if(nt == 3) N_tmicrolist(k) = N_tmicrolist(k) + 1 end do end do endif end do ptr_microlist(0) = 1 ptr_tmicrolist(0) = 1 do i=1,mo_tot_num_2+1 ptr_microlist(i) = ptr_microlist(i-1) + N_microlist(i-1) ptr_tmicrolist(i) = ptr_tmicrolist(i-1) + N_tmicrolist(i-1) end do do i=0,mo_tot_num_2+1 cur_microlist(i) = ptr_microlist(i) cur_tmicrolist(i) = ptr_tmicrolist(i) end do do i=1, N_minilist do j=1,Nint mobileMask(j,1) = iand(key_mask_neg(j,1), minilist(j,1,i)) mobileMask(j,2) = iand(key_mask_neg(j,2), minilist(j,2,i)) end do call bitstring_to_list(mobileMask(1,1), list(1,1), n_element(1), Nint) call bitstring_to_list(mobileMask(1,2), list(1,2), n_element(2), Nint) if(n_element(1) + n_element(2) > 4) then cycle else if(n_element(1) + n_element(2) < 3) then idx_microlist(cur_microlist(0)) = i do k=1,Nint microlist(k,1,cur_microlist(0)) = minilist(k,1,i) microlist(k,2,cur_microlist(0)) = minilist(k,2,i) enddo cur_microlist(0) = cur_microlist(0) + 1 else ! if(n_element(1) + n_element(2) == 4) then do s = 1, 2 do j=1,n_element(s) nt = list(j,s) + mo_tot_num * (s-1) if(n_element(1) + n_element(2) == 4) then idx_microlist(cur_microlist(nt)) = i do k=1,Nint microlist(k,1,cur_microlist(nt)) = minilist(k,1,i) microlist(k,2,cur_microlist(nt)) = minilist(k,2,i) enddo cur_microlist(nt) = cur_microlist(nt) + 1 else idx_tmicrolist(cur_tmicrolist(nt)) = i do k=1,Nint tmicrolist(k,1,cur_tmicrolist(nt)) = minilist(k,1,i) tmicrolist(k,2,cur_tmicrolist(nt)) = minilist(k,2,i) enddo cur_tmicrolist(nt) = cur_tmicrolist(nt) + 1 endif end do end do end if end do end subroutine subroutine check_past(det, list, idx, N, cur, ok, Nint) implicit none use bitmasks integer(bit_kind), intent(in) :: det(Nint, 2), list(Nint, 2, N) integer, intent(in) :: Nint, idx(N), N, cur logical, intent(out) :: ok integer :: i,s,ni 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))) end do if(s <= 4) then ok = .true. return end if end do end subroutine subroutine check_past_s(det, list, N, ok, Nint) implicit none use bitmasks integer(bit_kind), intent(in) :: det(Nint, 2), list(Nint, 2, N) integer, intent(in) :: Nint, N logical, intent(out) :: ok integer :: i,s,ni 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))) end do if(s <= 4) then ok = .true. return end if end do end subroutine