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Code Issues Releases Wiki Activity

Fixed bug in selection

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This commit is contained in:
Anthony Scemama 2017-05-11 10:56:33 +02:00
parent 2a6b86d0ac
commit 7801c57de9
3 changed files with 1182 additions and 1181 deletions
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2
plugins/Full_CI_ZMQ/pt2_stoch.irp.f
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@ -24,7 +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-3
call ZMQ_pt2(E_CI_before, pt2, relative_error)
print *, 'Final step'
print *, 'N_det = ', N_det

32
plugins/Full_CI_ZMQ/run_selection_slave.irp.f
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@ -91,42 +91,38 @@ subroutine push_selection_results(zmq_socket_push, pt2, b, task_id, ntask)
type(selection_buffer), intent(inout) :: b
integer, intent(in) :: ntask, task_id(*)
integer :: rc
integer :: bcur
bcur = max(b%cur,1)
rc = f77_zmq_send( zmq_socket_push, bcur, 4, ZMQ_SNDMORE)
rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)
if(rc /= 4) then
print *, b%cur, bcur
print *, 'f77_zmq_send( zmq_socket_push, bcur, 4, ZMQ_SNDMORE)'
print *, 'f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)'
endif
if (b%cur > 0) then
rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_states, ZMQ_SNDMORE)
if(rc /= 8*N_states) then
print *, b%cur, bcur
print *, 'f77_zmq_send( zmq_socket_push, pt2, 8*N_states, ZMQ_SNDMORE)'
endif
rc = f77_zmq_send( zmq_socket_push, b%val(1), 8*bcur, ZMQ_SNDMORE)
if(rc /= 8*bcur) then
print *, b%cur, bcur
print *, 'f77_zmq_send( zmq_socket_push, b%val(1), 8*bcur, ZMQ_SNDMORE)'
rc = f77_zmq_send( zmq_socket_push, b%val(1), 8*b%cur, ZMQ_SNDMORE)
if(rc /= 8*b%cur) then
print *, 'f77_zmq_send( zmq_socket_push, b%val(1), 8*b%cur, ZMQ_SNDMORE)'
endif
rc = f77_zmq_send( zmq_socket_push, b%det(1,1,1), bit_kind*N_int*2*b%cur, ZMQ_SNDMORE)
if(rc /= bit_kind*N_int*2*b%cur) then
print *, 'f77_zmq_send( zmq_socket_push, b%det(1,1,1), bit_kind*N_int*2*b%cur, ZMQ_SNDMORE)'
endif
rc = f77_zmq_send( zmq_socket_push, b%det(1,1,1), bit_kind*N_int*2*bcur, ZMQ_SNDMORE)
if(rc /= bit_kind*N_int*2*bcur) then
print *, b%cur, bcur
print *, 'f77_zmq_send( zmq_socket_push, b%det(1,1,1), bit_kind*N_int*2*bcur, ZMQ_SNDMORE)'
endif
rc = f77_zmq_send( zmq_socket_push, ntask, 4, ZMQ_SNDMORE)
if(rc /= 4) then
print *, b%cur, bcur
print *, 'f77_zmq_send( zmq_socket_push, ntask, 4, ZMQ_SNDMORE)'
endif
rc = f77_zmq_send( zmq_socket_push, task_id(1), ntask*4, 0)
if(rc /= 4*ntask) then
print *, b%cur, bcur
print *, 'f77_zmq_send( zmq_socket_push, task_id(1), ntask*4, 0)'
endif
@ -151,6 +147,7 @@ subroutine pull_selection_results(zmq_socket_pull, pt2, val, det, N, task_id, nt
print *, 'f77_zmq_recv( zmq_socket_pull, N, 4, 0)'
endif
if (N>0) then
rc = f77_zmq_recv( zmq_socket_pull, pt2, N_states*8, 0)
if(rc /= 8*N_states) then
print *, 'f77_zmq_recv( zmq_socket_pull, pt2, N_states*8, 0)'
@ -165,6 +162,9 @@ subroutine pull_selection_results(zmq_socket_pull, pt2, val, det, N, task_id, nt
if(rc /= bit_kind*N_int*2*N) then
print *, 'f77_zmq_recv( zmq_socket_pull, det(1,1,1), bit_kind*N_int*2*N, 0)'
endif
else
pt2(:) = 0.d0
endif
rc = f77_zmq_recv( zmq_socket_pull, ntask, 4, 0)
if(rc /= 4) then

7
plugins/Full_CI_ZMQ/selection.irp.f
View File

@ -316,14 +316,15 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
integer :: N_holes(2), N_particles(2)
integer :: hole_list(N_int*bit_kind_size,2)
integer :: particle_list(N_int*bit_kind_size,2)
integer(bit_kind), allocatable:: preinteresting_det(:,:,:)
allocate (preinteresting_det(N_int,2,N_det))
call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
integer, allocatable :: indices(:), exc_degree(:), iorder(:)
integer(bit_kind), allocatable:: preinteresting_det(:,:,:)
integer :: l_a, nmax
allocate (preinteresting_det(N_int,2,N_det), indices(N_det), &
integer, allocatable :: indices(:), exc_degree(:), iorder(:)
allocate (indices(N_det), &
exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
k=1
do i=1,N_det_alpha_unique