LCPQ/quantum_package
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Fixed

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This commit is contained in:
Anthony Scemama 2017-05-10 20:56:47 +02:00
parent e1b090b76b
commit b3e3e926a5
2 changed files with 1 additions and 3 deletions
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3
plugins/Full_CI_ZMQ/pt2_stoch.irp.f
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@ -24,8 +24,7 @@ subroutine run
E_CI_before = pt2_E0_denominator(1) + nuclear_repulsion
threshold_selectors = 1.d0
threshold_generators = 1d0
relative_error = -1.d-3
! relative_error = 1.d-8
relative_error = 1.d-3
call ZMQ_pt2(E_CI_before, pt2, relative_error)
print *, 'Final step'
print *, 'N_det = ', N_det

1
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
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@ -211,7 +211,6 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
call get_first_tooth(actually_computed, tooth)
Nabove_old = Nabove(tooth)
! print *, 'N_deterministic = ', first_det_of_teeth(1)-1
pullLoop : do while (more == 1)
call pull_pt2_results(zmq_socket_pull, Nindex, index, pt2_mwen, task_id, ntask)