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https://github.com/LCPQ/quantum_package
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bias when pt2_stoch does full computation
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@ -25,8 +25,8 @@ subroutine run
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E_CI_before = pt2_E0_denominator(1) + nuclear_repulsion
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threshold_selectors = 1.d0
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threshold_generators = 1d0
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relative_error = 1.d-9
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absolute_error = 1.d-9
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relative_error = 1.d-5
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absolute_error = 1.d-5
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call ZMQ_pt2(E_CI_before, pt2, relative_error, absolute_error, eqt)
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print *, 'Final step'
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print *, 'N_det = ', N_det
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@ -269,7 +269,6 @@ subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_
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parts_to_get(index(i)) -= 1
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if(parts_to_get(index(i)) < 0) then
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print *, i, index(i), parts_to_get(index(i))
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print *, "PARTS ??"
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print *, parts_to_get
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stop "PARTS ??"
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end if
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@ -295,6 +294,11 @@ subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_
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end do
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integer, external :: zmq_abort
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double precision :: E0, avg, prop
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call do_carlo(tbc, Ncomb+1-firstTBDcomb, comb(firstTBDcomb), pt2_detail, actually_computed, sumabove, sum2above, Nabove)
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firstTBDcomb = int(Nabove(1)) - orgTBDcomb + 1
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call get_first_tooth(actually_computed, tooth)
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if (firstTBDcomb > Ncomb) then
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if (zmq_abort(zmq_to_qp_run_socket) == -1) then
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@ -306,11 +310,7 @@ subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_
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exit pullLoop
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endif
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double precision :: E0, avg, prop
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call do_carlo(tbc, Ncomb+1-firstTBDcomb, comb(firstTBDcomb), pt2_detail, actually_computed, sumabove, sum2above, Nabove)
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firstTBDcomb = int(Nabove(1)) - orgTBDcomb + 1
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if(Nabove(1) < 5d0) cycle
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call get_first_tooth(actually_computed, tooth)
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!if(Nabove(1) < 5d0) cycle
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E0 = sum(pt2_detail(pt2_stoch_istate,:first_det_of_teeth(tooth)-1))
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if (tooth <= comb_teeth) then
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@ -323,7 +323,7 @@ subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_
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eqt = 0.d0
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endif
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call wall_time(time)
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if ( (dabs(eqt/avg) < relative_error) .or. (dabs(eqt) < absolute_error) ) then
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if ( (dabs(eqt/avg) < relative_error) .or. (dabs(eqt) < absolute_error) .and. Nabove(tooth) >= 30) then
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! Termination
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pt2(pt2_stoch_istate) = avg
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error(pt2_stoch_istate) = eqt
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@ -336,6 +336,7 @@ subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_
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endif
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else
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if (Nabove(tooth) > Nabove_old) then
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print *, loop
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print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
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Nabove_old = Nabove(tooth)
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endif
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@ -343,11 +344,17 @@ subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_
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end if
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end do pullLoop
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E0 = sum(pt2_detail(pt2_stoch_istate,:first_det_of_teeth(tooth)-1))
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prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - pt2_cweight(first_det_of_teeth(tooth)-1))
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prop = prop * pt2_weight_inv(first_det_of_teeth(tooth))
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E0 += pt2_detail(pt2_stoch_istate,first_det_of_teeth(tooth)) * prop
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pt2(pt2_stoch_istate) = E0 + (sumabove(tooth) / Nabove(tooth))
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if(tooth == comb_teeth+1) then
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pt2(pt2_stoch_istate) = sum(pt2_detail(pt2_stoch_istate,:))
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error(pt2_stoch_istate) = 0d0
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else
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E0 = sum(pt2_detail(pt2_stoch_istate,:first_det_of_teeth(tooth)-1))
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prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - pt2_cweight(first_det_of_teeth(tooth)-1))
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prop = prop * pt2_weight_inv(first_det_of_teeth(tooth))
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E0 += pt2_detail(pt2_stoch_istate,first_det_of_teeth(tooth)) * prop
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pt2(pt2_stoch_istate) = E0 + (sumabove(tooth) / Nabove(tooth))
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error(pt2_stoch_istate) = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
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end if
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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call sort_selection_buffer(b)
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@ -393,7 +400,7 @@ subroutine get_first_tooth(computed, first_teeth)
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integer, intent(out) :: first_teeth
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integer :: i, first_det
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first_det = 1
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first_det = N_det_generators+1+1
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first_teeth = 1
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do i=first_det_of_comb, N_det_generators
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if(.not.(computed(i))) then
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@ -402,7 +409,7 @@ subroutine get_first_tooth(computed, first_teeth)
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end if
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end do
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do i=comb_teeth, 1, -1
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do i=comb_teeth+1, 1, -1
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if(first_det_of_teeth(i) < first_det) then
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first_teeth = i
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exit
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