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https://github.com/LCPQ/quantum_package
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Fixed pt2 stoch print
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@ -63,7 +63,8 @@ subroutine pt2_slave_tcp(i,energy)
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implicit none
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double precision, intent(in) :: energy(N_states_diag)
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integer, intent(in) :: i
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call run_pt2_slave(0,i,energy)
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logical :: lstop
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lstop = .False.
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call run_pt2_slave(0,i,energy,lstop)
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end
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@ -27,7 +27,7 @@ subroutine ZMQ_pt2(pt2,relative_error)
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double precision, external :: omp_get_wtime
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double precision :: time0, time
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allocate(pt2_detail(N_states, N_det_generators), comb(N_det_generators), computed(N_det_generators), tbc(0:size_tbc))
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allocate(pt2_detail(N_states, N_det_generators), comb(N_det_generators/2), computed(N_det_generators), tbc(0:size_tbc))
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sumabove = 0d0
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sum2above = 0d0
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Nabove = 0d0
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@ -105,12 +105,12 @@ subroutine ZMQ_pt2(pt2,relative_error)
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call pt2_slave_inproc(i)
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endif
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!$OMP END PARALLEL
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call end_parallel_job(zmq_to_qp_run_socket, 'pt2')
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else
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pt2(1) = sum(pt2_detail(1,:))
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endif
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call end_parallel_job(zmq_to_qp_run_socket, 'pt2')
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tbc(0) = 0
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if (pt2(1) /= 0.d0) then
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exit
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@ -270,14 +270,14 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
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avg = E0 + (sumabove(tooth) / Nabove(tooth))
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eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
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time = omp_get_wtime()
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print "(3(E22.13), 4(I9))", "PT2stoch ", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth)
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if (dabs(eqt/avg) < relative_error) then
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pt2(1) = avg
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exit pullLoop
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! exit pullLoop
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endif
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print "(4(G22.13), 4(I9))", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth)
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end if
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end do pullLoop
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print "(3(E22.13), 4(I9))", "PT2stoch ", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth)
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print "(4(G22.13), 4(I9))", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth)
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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@ -75,15 +75,17 @@ subroutine run_wf
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else if (trim(zmq_state) == 'pt2') then
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! Selection
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! ---------
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! PT2
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! ---
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print *, 'PT2'
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call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
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logical :: lstop
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lstop = .False.
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!$OMP PARALLEL PRIVATE(i)
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i = omp_get_thread_num()
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call run_pt2_slave(0,i,energy)
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call run_pt2_slave(0,i,energy,lstop)
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!$OMP END PARALLEL
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print *, 'PT2 done'
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