mirror of
https://github.com/LCPQ/quantum_package
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init
This commit is contained in:
Yann Garniron
parent
e319cb7f1d
commit
59cf09ad65
1
plugins/Full_CI_ZMQ/NEEDED_CHILDREN_MODULES
Normal file
1
plugins/Full_CI_ZMQ/NEEDED_CHILDREN_MODULES
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@ -0,0 +1 @@
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Perturbation Selectors_full Generators_full ZMQ
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42
plugins/Full_CI_ZMQ/fci_zmq.irp.f
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42
plugins/Full_CI_ZMQ/fci_zmq.irp.f
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@ -0,0 +1,42 @@
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program Full_CI_ZMQ
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Massively parallel Full-CI
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END_DOC
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integer :: i,ithread
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integer(ZMQ_PTR) :: zmq_socket_push
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integer(ZMQ_PTR) :: new_zmq_push_socket
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zmq_context = f77_zmq_ctx_new ()
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PROVIDE nproc
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!$OMP PARALLEL PRIVATE(i,ithread,zmq_socket_push) num_threads(nproc+1)
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ithread = omp_get_thread_num()
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if (ithread == 0) then
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call receive_selected_determinants()
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else
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zmq_socket_push = new_zmq_push_socket()
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do i=ithread,N_det_generators,nproc
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print *, i , N_det_generators
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!$OMP TASK DEFAULT(SHARED)
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call select_connected(i, 1.d-6, ci_electronic_energy,zmq_socket_push)
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!$OMP END TASK
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enddo
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!$OMP TASKWAIT
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if (ithread == 1) then
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integer :: rc
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rc = f77_zmq_send(zmq_socket_push,0,1,0)
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if (rc /= 1) then
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stop 'Error sending termination signal'
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endif
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endif
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call end_zmq_push_socket(zmq_socket_push)
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endif
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!$OMP END PARALLEL
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end
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584
plugins/Full_CI_ZMQ/selection.irp.f
Normal file
584
plugins/Full_CI_ZMQ/selection.irp.f
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@ -0,0 +1,584 @@
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subroutine select_connected(i_generator,thr,E0,zmq_socket_push)
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use f77_zmq
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use bitmasks
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implicit none
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integer, intent(in) :: i_generator
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double precision, intent(in) :: thr
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double precision, intent(in) :: E0(N_states)
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integer(ZMQ_PTR), intent(in) :: zmq_socket_push
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BEGIN_DOC
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! Select determinants connected to i_det by H
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END_DOC
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ASSERT (thr >= 0.d0)
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integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2)
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double precision :: fock_diag_tmp(mo_tot_num)
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call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
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integer :: k,l
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do l=1,N_generators_bitmask
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do k=1,N_int
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hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole,l), psi_det_generators(k,1,i_generator))
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hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole,l), psi_det_generators(k,2,i_generator))
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particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) )
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particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) )
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enddo
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call select_singles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,E0,zmq_socket_push)
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enddo
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end
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subroutine receive_selected_determinants()
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use f77_zmq
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use bitmasks
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implicit none
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BEGIN_DOC
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! Receive via ZMQ the selected determinants
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END_DOC
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integer(ZMQ_PTR) :: zmq_socket_pull
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integer(ZMQ_PTR) :: new_zmq_pull_socket
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integer(bit_kind) :: received_det(N_int,2)
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integer :: msg_size, rc
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msg_size = bit_kind*N_int*2
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zmq_socket_pull = new_zmq_pull_socket()
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do while (f77_zmq_recv(zmq_socket_pull, received_det, msg_size, 0) == msg_size)
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call debug_det(received_det,N_int)
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end do
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call end_zmq_pull_socket(zmq_socket_pull)
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end
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subroutine select_singles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,E0,zmq_socket_push)
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use f77_zmq
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use bitmasks
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implicit none
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BEGIN_DOC
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! Select determinants connected to i_det by H
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END_DOC
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integer, intent(in) :: i_generator
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double precision, intent(in) :: thr
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double precision, intent(in) :: fock_diag_tmp(mo_tot_num)
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integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2)
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double precision, intent(in) :: E0(N_states)
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integer(ZMQ_PTR), intent(in) :: zmq_socket_push
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ASSERT (thr >= 0.d0)
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integer :: i,j,k,l
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integer :: msg_size
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msg_size = bit_kind*N_int*2
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! Apply hole and particle masks
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! -----------------------------
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integer(bit_kind) :: hole(N_int,2), particle(N_int,2)
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do k=1,N_int
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hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))
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hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2))
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particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1))
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particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2))
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enddo
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! Create lists of holes and particles
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! -----------------------------------
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integer :: N_holes(2), N_particles(2)
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integer :: hole_list(N_int*bit_kind_size,2)
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integer :: particle_list(N_int*bit_kind_size,2)
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call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
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call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
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! Create excited determinants
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! ---------------------------
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integer :: ispin, other_spin
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integer(bit_kind) :: exc_det(N_int,2), ion_det(N_int,2)
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do k=1,N_int
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exc_det(k,1) = psi_det_generators(k,1,i_generator)
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exc_det(k,2) = psi_det_generators(k,2,i_generator)
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ion_det(k,1) = psi_det_generators(k,1,i_generator)
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ion_det(k,2) = psi_det_generators(k,2,i_generator)
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enddo
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do ispin=1,2
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do k=1,N_int
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ion_det(k,ispin) = psi_det_generators(k,ispin,i_generator)
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enddo
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do i=1, N_holes(ispin)
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integer :: i_hole
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i_hole = hole_list(i,ispin)
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! Apply the hole
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integer :: j_hole, k_hole
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k_hole = ishft(i_hole-1,-bit_kind_shift)+1 ! N_int
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j_hole = i_hole-ishft(k_hole-1,bit_kind_shift)-1 ! bit index
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ion_det(k_hole,ispin) = ibclr(psi_det_generators(k_hole,ispin,i_generator),j_hole)
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! Create the mini wave function where <i|H|psi_mini> = <i|H|psi>
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! --------------------------------------------------------------
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! integer(bit_kind) :: psi_det_connected(N_int,2,psi_selectors_size)
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! double precision :: psi_coef_connected(psi_selectors_size,N_states)
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integer :: idx_microlist(N_det_selectors * 4), ptr_microlist(0:mo_tot_num * 2 + 1), N_microlist(0:mo_tot_num * 2)
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integer(bit_kind) :: microlist(N_int, 2, N_det_selectors * 4)
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double precision :: psi_coef_microlist(psi_selectors_size * 4, N_states)
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call create_microlist_single(psi_selectors, i_generator, N_det_selectors, ion_det, microlist, idx_microlist, N_microlist, ptr_microlist, N_int)
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do j=1, ptr_microlist(mo_tot_num * 2 + 1) - 1
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psi_coef_microlist(j,:) = psi_selectors_coef(idx_microlist(j),:)
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enddo
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if(ptr_microlist(mo_tot_num * 2 + 1) == 1) then
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cycle
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endif
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! Create particles
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! ----------------
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do j=1,N_particles(ispin)
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exc_det(k_hole,ispin) = ion_det(k_hole,ispin)
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integer :: i_particle
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i_particle = particle_list(j,ispin)
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! Apply the particle
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integer :: j_particle, k_particle
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k_particle = ishft(i_particle-1,-bit_kind_shift)+1 ! N_int
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j_particle = i_particle-ishft(k_particle-1,bit_kind_shift)-1 ! bit index
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exc_det(k_particle,ispin) = ibset(ion_det(k_particle,ispin),j_particle)
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! TODO
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logical, external :: is_in_wavefunction
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! TODO : Check connected to ref
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if (.not. is_in_wavefunction(exc_det,N_int)) then
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! Compute perturbative contribution and select determinant
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double precision :: i_H_psi_value(N_states), i_H_psi_value2(N_states)
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integer :: sporb
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! call i_H_psi(exc_det,psi_det_connected,psi_coef_connected,N_int,N_det_connected,psi_selectors_size,N_states,i_H_psi_value)
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!!!!!!!!!!! psi_selectors_size ?
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sporb = i_particle + (ispin - 1) * mo_tot_num
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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)
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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)
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i_H_psi_value += i_H_psi_value2
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double precision :: Hii, diag_H_mat_elem_fock
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Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),exc_det,fock_diag_tmp,N_int)
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double precision :: delta_E, e_pert
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do k=1,N_states
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if (i_H_psi_value(k) == 0.d0) cycle
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delta_E = E0(k) - Hii
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if (delta_E < 0.d0) then
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e_pert = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E)
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else
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e_pert = 0.5d0 * ( dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E)
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endif
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if (dabs(e_pert) > thr) then
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integer :: rc
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rc = f77_zmq_send(zmq_socket_push, exc_det, msg_size,0)
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if (rc /= msg_size) then
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stop 'Unable to send selected determinant'
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endif
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endif
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enddo
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endif
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! Reset exc_det
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exc_det(k_particle,ispin) = psi_det_generators(k_particle,ispin,i_generator)
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enddo ! j
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! Reset ion_det
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ion_det(k_hole,ispin) = psi_det_generators(k_hole,ispin,i_generator)
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enddo ! i
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enddo ! ispin
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end
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subroutine select_doubles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,E0,zmq_socket_push)
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use f77_zmq
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use bitmasks
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implicit none
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BEGIN_DOC
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! Select determinants connected to i_det by H
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END_DOC
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integer, intent(in) :: i_generator
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double precision, intent(in) :: thr
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double precision, intent(in) :: fock_diag_tmp(mo_tot_num)
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integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2)
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double precision, intent(in) :: E0(N_states)
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integer(ZMQ_PTR), intent(in) :: zmq_socket_push
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ASSERT (thr >= 0.d0)
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integer :: i,j,k,l,j1,j2,i1,i2
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integer :: msg_size
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msg_size = bit_kind*N_int*2
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! Apply hole and particle masks
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! -----------------------------
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integer(bit_kind) :: hole(N_int,2), particle(N_int,2)
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do k=1,N_int
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hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))
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hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2))
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particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1))
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particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2))
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enddo
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! Create lists of holes and particles
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! -----------------------------------
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integer :: N_holes(2), N_particles(2)
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integer :: hole_list(N_int*bit_kind_size,2)
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integer :: particle_list(N_int*bit_kind_size,2)
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call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
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call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
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! Create excited determinants
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! ---------------------------
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integer :: ispin1, ispin2, other_spin
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integer(bit_kind) :: exc_det(N_int,2), ion_det(N_int,2)
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do k=1,N_int
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exc_det(k,1) = psi_det_generators(k,1,i_generator)
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exc_det(k,2) = psi_det_generators(k,2,i_generator)
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ion_det(k,1) = psi_det_generators(k,1,i_generator)
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ion_det(k,2) = psi_det_generators(k,2,i_generator)
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enddo
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do ispin1=1,2
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do ispin2=1,ispin1
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ion_det = psi_det_generators(k,1,i_generator)
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! do k=1,N_int
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! ion_det(k,1) = psi_det_generators(k,1,i_generator)
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! ion_det(k,2) = psi_det_generators(k,2,i_generator)
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! enddo
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integer :: i_hole1, i_hole2, j_hole, k_hole
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do i1=1, N_holes(ispin1)
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do i2=i1+1, N_holes(ispin2)
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i_hole1 = hole_list(i,ispin1)
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k_hole = ishft(i_hole1-1,-bit_kind_shift)+1 ! N_int
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j_hole = i_hole1-ishft(k_hole-1,bit_kind_shift)-1 ! bit index
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ion_det(k_hole,ispin1) = ibclr(psi_det_generators(k_hole,ispin1,i_generator),j_hole)
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i_hole2 = hole_list(i,ispin2)
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k_hole = ishft(i_hole2-1,-bit_kind_shift)+1 ! N_int
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j_hole = i_hole2-ishft(k_hole-1,bit_kind_shift)-1 ! bit index
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ion_det(k_hole,ispin2) = ibclr(psi_det_generators(k_hole,ispin2,i_generator),j_hole)
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! Create the mini wave function where <i|H|psi_mini> = <i|H|psi>
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! --------------------------------------------------------------
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! integer(bit_kind) :: psi_det_connected(N_int,2,psi_selectors_size)
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! double precision :: psi_coef_connected(psi_selectors_size,N_states)
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integer :: idx_microlist(N_det_selectors * 4), ptr_microlist(0:mo_tot_num * 2 + 1), N_microlist(0:mo_tot_num * 2)
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integer(bit_kind) :: microlist(N_int, 2, N_det_selectors * 4)
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double precision :: psi_coef_microlist(psi_selectors_size * 4, N_states)
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call create_microlist_double(psi_selectors, i_generator, N_det_selectors, ion_det, microlist, idx_microlist, N_microlist, ptr_microlist, N_int)
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do j=1, ptr_microlist(mo_tot_num * 2 + 1) - 1
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psi_coef_microlist(j,:) = psi_selectors_coef(idx_microlist(j),:) !!!!!! :
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enddo
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if(ptr_microlist(mo_tot_num * 2 + 1) == 1) then
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cycle
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endif
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! Create particles
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! ----------------
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do j1=1,N_particles(ispin1)
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do j2=j1+1,N_particles(ispin2)
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exc_det = ion_det
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integer :: i_particle2
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i_particle2 = particle_list(j2, ispin2)
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! Apply the particle
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k_particle = ishft(i_particle2-1,-bit_kind_shift)+1 ! N_int
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j_particle = i_particle2-ishft(k_particle-1,bit_kind_shift)-1 ! bit index
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exc_det(k_particle,ispin2) = ibset(ion_det(k_particle,ispin2),j_particle)
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integer :: i_particle1
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i_particle1 = particle_list(j1,ispin1)
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! Apply the particle
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integer :: j_particle, k_particle
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k_particle = ishft(i_particle1-1,-bit_kind_shift)+1 ! N_int
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j_particle = i_particle1-ishft(k_particle-1,bit_kind_shift)-1 ! bit index
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exc_det(k_particle,ispin1) = ibset(ion_det(k_particle,ispin1),j_particle)
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|
||||
if(N_microlist(i_particle1 + (ispin1 - 1) * mo_tot_num) < N_microlist(i_particle2 + (ispin2 - 1) * mo_tot_num)) then
|
||||
sporb = i_particle1 + (ispin1 - 1) * mo_tot_num
|
||||
else
|
||||
sporb = i_particle2 + (ispin2 - 1) * mo_tot_num
|
||||
endif
|
||||
! TODO
|
||||
|
||||
logical, external :: is_in_wavefunction
|
||||
! 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)
|
||||
integer :: sporb
|
||||
! call i_H_psi(exc_det,psi_det_connected,psi_coef_connected,N_int,N_det_connected,psi_selectors_size,N_states,i_H_psi_value)
|
||||
!!!!!!!!!!! psi_selectors_size ?
|
||||
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)
|
||||
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_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
|
||||
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 = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E)
|
||||
else
|
||||
e_pert = 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) > thr) then
|
||||
integer :: rc
|
||||
rc = f77_zmq_send(zmq_socket_push, exc_det, msg_size,0)
|
||||
if (rc /= msg_size) then
|
||||
stop 'Unable to send selected determinant'
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
endif
|
||||
|
||||
! 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_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
|
||||
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
|
||||
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, 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 > 4) then !! TOO MANY DIFFERENCES
|
||||
continue
|
||||
else if(nt < 3 .and. i < i_cur) then
|
||||
N_microlist = 0 !!!! PAST LINKED TO EVERYBODY!
|
||||
ptr_microlist = 1
|
||||
return
|
||||
else if(nt == 4) then
|
||||
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
|
||||
else
|
||||
N_microlist(0) = N_microlist(0) + 1
|
||||
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) < 4) 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
|
||||
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
|
||||
|
||||
Loading…
Reference in New Issue
Block a user