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Allow fci_zmq to select 0 determinants for PT2

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This commit is contained in:
Anthony Scemama 2016-10-07 12:27:30 +02:00
parent b75e7dd2c2
commit a10c1f144b
1 changed files with 11 additions and 8 deletions
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19
plugins/Full_CI_ZMQ/fci_zmq.irp.f
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@ -89,7 +89,7 @@ program fci_zmq
threshold_selectors = 1.d0 threshold_selectors = 1.d0
threshold_generators = 0.9999d0 threshold_generators = 0.9999d0
E_CI_before(1:N_states) = CI_energy(1:N_states) E_CI_before(1:N_states) = CI_energy(1:N_states)
call ZMQ_selection(1, pt2) call ZMQ_selection(0, pt2)
print *, 'Final step' print *, 'Final step'
print *, 'N_det = ', N_det print *, 'N_det = ', N_det
print *, 'N_states = ', N_states print *, 'N_states = ', N_states
@ -108,7 +108,7 @@ end
subroutine ZMQ_selection(N, pt2) subroutine ZMQ_selection(N_in, pt2)
use f77_zmq use f77_zmq
use selection_types use selection_types
@ -116,13 +116,14 @@ subroutine ZMQ_selection(N, pt2)
character*(512) :: task character*(512) :: task
integer(ZMQ_PTR) :: zmq_to_qp_run_socket integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer, intent(in) :: N integer, intent(in) :: N_in
type(selection_buffer) :: b type(selection_buffer) :: b
integer :: i integer :: i, N
integer, external :: omp_get_thread_num integer, external :: omp_get_thread_num
double precision, intent(out) :: pt2(N_states) double precision, intent(out) :: pt2(N_states)
N = max(N_in,1)
provide nproc provide nproc
provide ci_electronic_energy provide ci_electronic_energy
call new_parallel_job(zmq_to_qp_run_socket,"selection") call new_parallel_job(zmq_to_qp_run_socket,"selection")
@ -147,16 +148,18 @@ subroutine ZMQ_selection(N, pt2)
if (i==0) then if (i==0) then
call selection_collector(b, pt2) call selection_collector(b, pt2)
else else
call selection_dressing_slave_inproc(i) call selection_slave_inproc(i)
endif endif
!$OMP END PARALLEL !$OMP END PARALLEL
call end_parallel_job(zmq_to_qp_run_socket, 'selection') call end_parallel_job(zmq_to_qp_run_socket, 'selection')
call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN if (N_in > 0) then
call copy_H_apply_buffer_to_wf() call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
call copy_H_apply_buffer_to_wf()
endif
end subroutine end subroutine
subroutine selection_dressing_slave_inproc(i) subroutine selection_slave_inproc(i)
implicit none implicit none
integer, intent(in) :: i integer, intent(in) :: i