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Change in MRCC_utils

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This commit is contained in:
Anthony Scemama 2016-07-18 16:22:42 +02:00
parent d49776cad7
commit c9d6f89aa8
2 changed files with 43 additions and 59 deletions
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2
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -628,7 +628,7 @@ BEGIN_PROVIDER [ double precision, dIj_unique, (hh_shortcut(hh_shortcut(0)+1)-1,
t = 0d0
r1 = 1
r2 = 1
do while(A_ind(r1, at_row) * A_ind(r2, a_col) /= 0)
do while ((A_ind(r1, at_row) /= 0).and.(A_ind(r2, a_col) /= 0))
if(A_ind(r1, at_row) < A_ind(r2, a_col)) then
r1 += 1
else if(A_ind(r1, at_row) > A_ind(r2, a_col)) then

100
src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f
View File

@ -118,61 +118,7 @@ subroutine ao_bielec_integrals_in_map_slave(thread,iproc)
end
subroutine pull_integrals(zmq_socket_pull, n_integrals, buffer_i, buffer_value, task_id)
use f77_zmq
use map_module
implicit none
BEGIN_DOC
! How the collector pulls the computed integrals
END_DOC
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
integer, intent(out) :: n_integrals
integer(key_kind), intent(out) :: buffer_i(*)
real(integral_kind), intent(out) :: buffer_value(*)
integer, intent(out) :: task_id
integer :: rc
rc = f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0)
if (rc == -1) then
n_integrals = 0
return
endif
if (rc /= 4) then
print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0)'
stop 'error'
endif
if (n_integrals >= 0) then
rc = f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0)
if (rc /= key_kind*n_integrals) then
print *, rc, key_kind, n_integrals
print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0)'
stop 'error'
endif
rc = f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0)
if (rc /= integral_kind*n_integrals) then
print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0)'
stop 'error'
endif
rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
if (rc /= 4) then
print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)'
stop 'error'
endif
endif
! Activate if zmq_socket_pull is a REP
! rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0)
! if (rc /= 4) then
! print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...'
! stop 'error'
! endif
end
subroutine ao_bielec_integrals_in_map_collector
@ -196,21 +142,59 @@ subroutine ao_bielec_integrals_in_map_collector
integer(ZMQ_PTR) :: zmq_socket_pull
integer*8 :: control, accu
integer :: task_id, more
integer :: task_id, more, sze
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
zmq_socket_pull = new_zmq_pull_socket()
allocate ( buffer_i(ao_num*ao_num), buffer_value(ao_num*ao_num) )
sze = ao_num*ao_num
allocate ( buffer_i(sze), buffer_value(sze) )
accu = 0_8
more = 1
do while (more == 1)
call pull_integrals(zmq_socket_pull, n_integrals, buffer_i, buffer_value, task_id)
rc = f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0)
if (rc == -1) then
n_integrals = 0
return
endif
if (rc /= 4) then
print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, n_integrals, 4, 0)'
stop 'error'
endif
if (n_integrals >= 0) then
if (n_integrals > sze) then
deallocate (buffer_value, buffer_i)
sze = n_integrals
allocate (buffer_value(sze), buffer_i(sze))
endif
rc = f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0)
if (rc /= key_kind*n_integrals) then
print *, rc, key_kind, n_integrals
print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, buffer_i, key_kind*n_integrals, 0)'
stop 'error'
endif
rc = f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0)
if (rc /= integral_kind*n_integrals) then
print *, irp_here, ': f77_zmq_recv( zmq_socket_pull, buffer_value, integral_kind*n_integrals, 0)'
stop 'error'
endif
rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
! Activate if zmq_socket_pull is a REP
! rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0)
! if (rc /= 4) then
! print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...'
! stop 'error'
! endif
call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value)
accu += n_integrals
if (task_id /= 0) then