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https://github.com/LCPQ/quantum_package
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experimental - reversed past and futur
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@ -128,7 +128,7 @@ subroutine ZMQ_selection(N, pt2)
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integer :: i
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integer :: i
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integer, external :: omp_get_thread_num
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integer, external :: omp_get_thread_num
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double precision, intent(out) :: pt2(N_states)
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double precision, intent(out) :: pt2(N_states)
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call flip_generators()
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call new_parallel_job(zmq_to_qp_run_socket,'selection')
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call new_parallel_job(zmq_to_qp_run_socket,'selection')
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call create_selection_buffer(N, N*2, b)
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call create_selection_buffer(N, N*2, b)
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@ -149,6 +149,7 @@ subroutine ZMQ_selection(N, pt2)
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endif
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endif
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!$OMP END PARALLEL
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!$OMP END PARALLEL
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call end_parallel_job(zmq_to_qp_run_socket, 'selection')
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call end_parallel_job(zmq_to_qp_run_socket, 'selection')
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call flip_generators()
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call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
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call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
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call copy_H_apply_buffer_to_wf()
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call copy_H_apply_buffer_to_wf()
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end subroutine
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end subroutine
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@ -28,7 +28,6 @@ subroutine selection_slave(thread,iproc)
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buf%N = 0
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buf%N = 0
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ctask = 1
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ctask = 1
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pt2 = 0d0
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pt2 = 0d0
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do
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do
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call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task)
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call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task)
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done = task_id(ctask) == 0
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done = task_id(ctask) == 0
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@ -330,6 +330,24 @@ END_PROVIDER
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END_PROVIDER
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END_PROVIDER
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subroutine flip_generators()
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integer :: i,j,k
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integer(bit_kind) :: detmp(N_int,2)
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double precision :: tmp(N_states)
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do i=1,N_det_generators/2
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detmp(:,:) = psi_det_sorted(:,:,i)
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tmp = psi_coef_sorted(i, :)
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psi_det_sorted(:,:,i) = psi_det_sorted(:,:,N_det_generators+1-i)
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psi_coef_sorted(i, :) = psi_coef_sorted(N_det_generators+1-i, :)
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psi_det_sorted(:,:,N_det_generators+1-i) = detmp(:,:)
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psi_coef_sorted(N_det_generators+1-i, :) = tmp
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end do
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TOUCH psi_det_sorted psi_coef_sorted psi_average_norm_contrib_sorted
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end subroutine
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit, (N_int,2,psi_det_size) ]
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (psi_det_size,N_states) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (psi_det_size,N_states) ]
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implicit none
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implicit none
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