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plugins/Selectors_CASSD/NEEDED_CHILDREN_MODULES
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1
plugins/Selectors_CASSD/NEEDED_CHILDREN_MODULES
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12
plugins/Selectors_CASSD/README.rst
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12
plugins/Selectors_CASSD/README.rst
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===============
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Selectors_CASSD
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===============
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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95
plugins/Selectors_CASSD/selectors.irp.f
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95
plugins/Selectors_CASSD/selectors.irp.f
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use bitmasks
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BEGIN_PROVIDER [ integer, psi_selectors_size ]
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implicit none
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psi_selectors_size = psi_det_size
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END_PROVIDER
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BEGIN_PROVIDER [ integer, N_det_selectors]
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implicit none
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BEGIN_DOC
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! For Single reference wave functions, the number of selectors is 1 : the
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! Hartree-Fock determinant
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END_DOC
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N_det_selectors = N_det
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_selectors, (N_int,2,psi_selectors_size) ]
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&BEGIN_PROVIDER [ double precision, psi_selectors_coef, (psi_selectors_size,N_states) ]
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implicit none
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BEGIN_DOC
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! Determinants on which we apply <i|H|psi> for perturbation.
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END_DOC
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integer :: i, k, l, m
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logical :: good
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do i=1,N_det_generators
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do k=1,N_int
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psi_selectors(k,1,i) = psi_det_generators(k,1,i)
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psi_selectors(k,2,i) = psi_det_generators(k,2,i)
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enddo
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enddo
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do k=1,N_states
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do i=1,N_det_selectors
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psi_selectors_coef(i,k) = psi_coef_generators(i,k)
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enddo
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enddo
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m=N_det_generators
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do i=1,N_det
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do l=1,n_cas_bitmask
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good = .True.
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do k=1,N_int
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good = good .and. ( &
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iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
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iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) .and. ( &
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iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
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iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2) )) )
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enddo
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if (good) then
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exit
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endif
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enddo
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if (.not.good) then
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m = m+1
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do k=1,N_int
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psi_selectors(k,1,m) = psi_det_sorted(k,1,i)
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psi_selectors(k,2,m) = psi_det_sorted(k,2,i)
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enddo
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psi_selectors_coef(m,:) = psi_coef_sorted(m,:)
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endif
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enddo
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if (N_det /= m) then
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print *, N_det, m
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stop 'N_det /= m'
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psi_selectors_coef_transp, (N_states,psi_selectors_size) ]
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implicit none
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BEGIN_DOC
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! Transposed psi_selectors
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END_DOC
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integer :: i,k
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do i=1,N_det_selectors
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do k=1,N_states
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psi_selectors_coef_transp(k,i) = psi_selectors_coef(i,k)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psi_selectors_diag_h_mat, (psi_selectors_size) ]
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implicit none
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BEGIN_DOC
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! Diagonal elements of the H matrix for each selectors
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END_DOC
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integer :: i
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double precision :: diag_H_mat_elem
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do i = 1, N_det_selectors
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psi_selectors_diag_h_mat(i) = diag_H_mat_elem(psi_selectors(1,1,i),N_int)
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enddo
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END_PROVIDER
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123
plugins/Selectors_CASSD/zmq.irp.f
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123
plugins/Selectors_CASSD/zmq.irp.f
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subroutine zmq_put_psi(zmq_to_qp_run_socket,worker_id, energy, size_energy)
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Put the wave function on the qp_run scheduler
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END_DOC
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integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
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integer, intent(in) :: worker_id
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integer, intent(in) :: size_energy
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double precision, intent(out) :: energy(size_energy)
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integer :: rc
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character*(256) :: msg
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write(msg,*) 'put_psi ', worker_id, N_states, N_det, psi_det_size, n_det_generators, n_det_selectors
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rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE)
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if (rc /= len(trim(msg))) then
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print *, 'f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE)'
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stop 'error'
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endif
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rc = f77_zmq_send(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,ZMQ_SNDMORE)
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if (rc /= N_int*2*N_det*bit_kind) then
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print *, 'f77_zmq_send(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,ZMQ_SNDMORE)'
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stop 'error'
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endif
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rc = f77_zmq_send(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE)
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if (rc /= psi_det_size*N_states*8) then
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print *, 'f77_zmq_send(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE)'
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stop 'error'
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endif
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rc = f77_zmq_send(zmq_to_qp_run_socket,energy,size_energy*8,0)
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if (rc /= size_energy*8) then
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print *, 'f77_zmq_send(zmq_to_qp_run_socket,energy,size_energy*8,0)'
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stop 'error'
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endif
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rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0)
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if (msg(1:rc) /= 'put_psi_reply 1') then
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print *, rc, trim(msg)
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print *, 'Error in put_psi_reply'
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stop 'error'
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endif
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end
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subroutine zmq_get_psi(zmq_to_qp_run_socket, worker_id, energy, size_energy)
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Get the wave function from the qp_run scheduler
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END_DOC
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integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
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integer, intent(in) :: worker_id
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integer, intent(in) :: size_energy
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double precision, intent(out) :: energy(size_energy)
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integer :: rc
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character*(64) :: msg
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write(msg,*) 'get_psi ', worker_id
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rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0)
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if (rc /= len(trim(msg))) then
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print *, 'f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0)'
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stop 'error'
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endif
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rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0)
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if (msg(1:13) /= 'get_psi_reply') then
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print *, rc, trim(msg)
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print *, 'Error in get_psi_reply'
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stop 'error'
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endif
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integer :: N_states_read, N_det_read, psi_det_size_read
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integer :: N_det_selectors_read, N_det_generators_read
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read(msg(14:rc),*) rc, N_states_read, N_det_read, psi_det_size_read, &
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N_det_generators_read, N_det_selectors_read
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if (rc /= worker_id) then
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print *, 'Wrong worker ID'
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stop 'error'
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endif
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N_states = N_states_read
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N_det = N_det_read
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psi_det_size = psi_det_size_read
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TOUCH psi_det_size N_det N_states
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rc = f77_zmq_recv(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,ZMQ_SNDMORE)
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if (rc /= N_int*2*N_det*bit_kind) then
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print *, 'f77_zmq_recv(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,ZMQ_SNDMORE)'
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stop 'error'
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endif
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rc = f77_zmq_recv(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE)
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if (rc /= psi_det_size*N_states*8) then
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print *, '77_zmq_recv(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE)'
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stop 'error'
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endif
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TOUCH psi_det psi_coef
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rc = f77_zmq_recv(zmq_to_qp_run_socket,energy,size_energy*8,0)
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if (rc /= size_energy*8) then
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print *, '77_zmq_recv(zmq_to_qp_run_socket,energy,size_energy*8,0)'
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stop 'error'
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endif
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if (N_det_generators_read > 0) then
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N_det_generators = N_det_generators_read
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TOUCH N_det_generators
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endif
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if (N_det_selectors_read > 0) then
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N_det_selectors = N_det_selectors_read
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TOUCH N_det_selectors
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endif
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end
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