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Repaired ZMQ

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This commit is contained in:
Anthony Scemama 2016-05-10 23:21:38 +02:00
parent 330de7b32f
commit 08e557dac4
5 changed files with 32 additions and 8 deletions
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5
plugins/Full_CI/H_apply.irp.f
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@ -7,6 +7,11 @@ s.set_selection_pt2("epstein_nesbet_2x2")
#s.unset_openmp() #s.unset_openmp()
print s print s
#s = H_apply("FCI_PT2")
#s.set_perturbation("epstein_nesbet_2x2")
#s.unset_openmp()
#print s
s = H_apply_zmq("FCI_PT2") s = H_apply_zmq("FCI_PT2")
s.set_perturbation("epstein_nesbet_2x2") s.set_perturbation("epstein_nesbet_2x2")
s.unset_openmp() s.unset_openmp()

13
plugins/MRCC_CASSD/mrcc_cassd.irp.f
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@ -65,8 +65,17 @@ subroutine run_pt2(N_st,energy)
threshold_selectors = 1.d0 threshold_selectors = 1.d0
threshold_generators = 0.999d0 threshold_generators = 0.999d0
N_det_generators = lambda_mrcc_pt2(0) N_det_generators = lambda_mrcc_pt2(0) + N_det_cas
do i=1,N_det_generators do i=1,N_det_cas
do k=1,N_int
psi_det_generators(k,1,i) = psi_ref(k,1,i)
psi_det_generators(k,2,i) = psi_ref(k,2,i)
enddo
do k=1,N_st
psi_coef_generators(i,k) = psi_ref_coef(i,k)
enddo
enddo
do i=N_det_cas+1,N_det_generators
j = lambda_mrcc_pt2(i) j = lambda_mrcc_pt2(i)
do k=1,N_int do k=1,N_int
psi_det_generators(k,1,i) = psi_non_ref(k,1,j) psi_det_generators(k,1,i) = psi_non_ref(k,1,j)

8
plugins/MRCC_Utils/H_apply.irp.f
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@ -25,11 +25,17 @@ print s
s = H_apply_zmq("mrcc_PT2") s = H_apply("mrcc_PT2")
s.energy = "ci_electronic_energy_dressed" s.energy = "ci_electronic_energy_dressed"
s.set_perturbation("epstein_nesbet_2x2") s.set_perturbation("epstein_nesbet_2x2")
s.unset_openmp() s.unset_openmp()
print s print s
#s = H_apply_zmq("mrcc_PT2")
#s.energy = "ci_electronic_energy_dressed"
#s.set_perturbation("epstein_nesbet_2x2")
#s.unset_openmp()
#print s
END_SHELL END_SHELL

6
src/Determinants/H_apply.irp.f
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@ -386,7 +386,11 @@ subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,N_st,n,task_id)
rc = f77_zmq_recv( zmq_socket_pull, pt2(1), 8*N_st, 0) rc = f77_zmq_recv( zmq_socket_pull, pt2(1), 8*N_st, 0)
if (rc /= 8*N_st) then if (rc /= 8*N_st) then
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, pt2(1,1) , 8*N_st, 0)' print *, ''
print *, ''
print *, ''
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, pt2(1) , 8*N_st, 0)'
print *, rc
stop 'error' stop 'error'
endif endif

8
src/Determinants/H_apply_zmq.template.f
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@ -38,16 +38,16 @@ subroutine $subroutine($params_main)
call add_task_to_taskserver(zmq_to_qp_run_socket,task) call add_task_to_taskserver(zmq_to_qp_run_socket,task)
enddo enddo
PROVIDE nproc PROVIDE nproc N_states
!$OMP PARALLEL DEFAULT(NONE) & !$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i, pt2, norm_pert, H_pert_diag, N_st, n, task_id) & !$OMP PRIVATE(i) &
!$OMP SHARED(zmq_socket_pair) & !$OMP SHARED(zmq_socket_pair,N_states, pt2, norm_pert, H_pert_diag, n, task_id) &
!$OMP num_threads(nproc+1) !$OMP num_threads(nproc+1)
i = omp_get_thread_num() i = omp_get_thread_num()
if (i == 0) then if (i == 0) then
call $subroutine_collector() call $subroutine_collector()
integer :: n, task_id integer :: n, task_id
call pull_pt2(zmq_socket_pair, pt2, norm_pert, H_pert_diag, N_st, n, task_id) call pull_pt2(zmq_socket_pair, pt2, norm_pert, H_pert_diag, N_states, n, task_id)
else else
call $subroutine_slave_inproc(i) call $subroutine_slave_inproc(i)
endif endif