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Cleaned PT2 stoch

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Anthony Scemama 2017-05-10 01:34:29 +02:00
parent 500bf757e3
commit ed7aeac2f6
1 changed files with 7 additions and 0 deletions
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plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
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@ -278,6 +278,13 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
end if end if
end do pullLoop end do pullLoop
E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1))
prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - pt2_cweight(first_det_of_teeth(tooth)-1))
prop = prop * pt2_weight_inv(first_det_of_teeth(tooth))
E0 += pt2_detail(1,first_det_of_teeth(tooth)) * prop
pt2(1) = E0 + (sumabove(tooth) / Nabove(tooth))
eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_pull_socket(zmq_socket_pull) call end_zmq_pull_socket(zmq_socket_pull)
call sort_selection_buffer(b) call sort_selection_buffer(b)