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Code Issues Releases Wiki Activity

Fixed PT2 stoch

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This commit is contained in:
Anthony Scemama 2017-05-09 17:55:15 +02:00
parent 016402350f
commit 3897f1f154
2 changed files with 4 additions and 8 deletions
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7
ocaml/TaskServer.ml
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@ -49,12 +49,7 @@ let zmq_context =
ZMQ.Context.create ()
let () =
let nproc =
match Sys.getenv "OMP_NUM_THREADS" with
| Some m -> int_of_string m
| None -> 2
in
ZMQ.Context.set_io_threads zmq_context nproc
ZMQ.Context.set_io_threads zmq_context 2
let bind_socket ~socket_type ~socket ~port =

5
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
View File

@ -53,7 +53,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error)
call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator))
call create_selection_buffer(1, 1*2, b)
Ncomb=size(comb)/100
Ncomb=size(comb)
call get_carlo_workbatch(computed, comb, Ncomb, tbc)
@ -289,6 +289,7 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
else
if (Nabove(tooth) > Nabove_old) then
print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
!print "(4(G23.13), 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)
Nabove_old = Nabove(tooth)
endif
endif
@ -368,7 +369,7 @@ subroutine get_last_full_tooth(computed, last_tooth)
last_tooth = 0
combLoop : do i=comb_teeth, 1, -1
missing = 1+ ishft(first_det_of_teeth(i+1)-first_det_of_teeth(i),-6) ! /64
missing = 1+ ishft(first_det_of_teeth(i+1)-first_det_of_teeth(i),-4) ! /16
! missing = 1+ ishft(first_det_of_teeth(i+1)-first_det_of_teeth(i),-14) ! /16384
do j=first_det_of_teeth(i), first_det_of_teeth(i+1)-1
if(.not.computed(j)) then