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https://github.com/LCPQ/quantum_package
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Fixed masks in MRCC
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@ -76,11 +76,12 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
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monoBdo = .true.
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! Masks adapted for MRCC
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do k=1,N_int
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hole (k,1) = iand(psi_det_generators(k,1,i_generator), generators_bitmask(k,1,s_hole,bitmask_index))
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hole (k,2) = iand(psi_det_generators(k,2,i_generator), generators_bitmask(k,2,s_hole,bitmask_index))
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particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), generators_bitmask(k,1,s_part,bitmask_index))
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particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), generators_bitmask(k,2,s_part,bitmask_index))
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hole (k,1) = iand(psi_det_generators(k,1,i_generator), ior(generators_bitmask(k,1,s_hole,bitmask_index),generators_bitmask(k,1,s_part,bitmask_index) ) )
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hole (k,2) = iand(psi_det_generators(k,2,i_generator), ior(generators_bitmask(k,2,s_hole,bitmask_index),generators_bitmask(k,2,s_part,bitmask_index) ) )
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particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), ior(generators_bitmask(k,1,s_part,bitmask_index),generators_bitmask(k,1,s_hole,bitmask_index)) )
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particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), ior(generators_bitmask(k,2,s_part,bitmask_index),generators_bitmask(k,2,s_hole,bitmask_index)) )
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enddo
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integer :: N_holes(2), N_particles(2)
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@ -568,8 +568,8 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
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stop 'Unable to delete tasks'
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endif
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else
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!if(task_id(1) /= 0) stop "TASKID"
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!i= zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,1,more)
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! if(task_id(1) /= 0) stop "TASKID"
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! i= zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,1,more)
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exit
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end if
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end do
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@ -591,6 +591,7 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
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ff = dress_dot_F(m-1)
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delta= 0d0
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delta_s2 = 0d0
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do while(more /= 0)
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call pull_dress_results(zmq_socket_pull, m_task, f, edI_task, edI_index, breve_delta_m, task_id, n_tasks)
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@ -619,6 +620,7 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
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!end do
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!print *, "SUM", E(1)+sum(edi(:))
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!print *, "DOT", E(1)+tmp
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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end subroutine
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@ -4,6 +4,6 @@ program save_natorb
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call save_natural_mos
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call save_ref_determinant
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call ezfio_set_integrals_bielec_disk_access_mo_integrals('None')
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call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals('None')
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call ezfio_set_mo_one_e_integrals_disk_access_mo_one_integrals('None')
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end
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