LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-18 12:03:57 +01:00
Code Issues Releases Wiki Activity

Forgot file

Browse Source
This commit is contained in:
Anthony Scemama 2015-12-01 16:45:41 +01:00
parent 94cf7c2b32
commit cf12806fc7
1 changed files with 99 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

99
src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f Normal file
View File

@ -0,0 +1,99 @@
subroutine ao_bielec_integrals_in_map_slave
use map_module
use f77_zmq
implicit none
BEGIN_DOC
! Computes a buffer of integrals
END_DOC
integer :: j,l,n_integrals
integer :: rc
character*(8), external :: zmq_port
integer(ZMQ_PTR) :: zmq_socket_req_inproc, zmq_socket_push_inproc
real(integral_kind), allocatable :: buffer_value(:)
integer(key_kind), allocatable :: buffer_i(:)
allocate ( buffer_i(ao_num*ao_num), buffer_value(ao_num*ao_num) )
! Sockets
zmq_socket_req_inproc = f77_zmq_socket(zmq_context, ZMQ_REQ)
rc = f77_zmq_connect(zmq_socket_req_inproc, 'inproc://req_rep')
if (rc /= 0) then
stop 'Unable to connect zmq_socket_req_inproc'
endif
zmq_socket_push_inproc = f77_zmq_socket(zmq_context, ZMQ_PUSH)
rc = f77_zmq_connect(zmq_socket_push_inproc, 'inproc://push_pull')
if (rc /= 0) then
stop 'Unable to connect zmq_socket_push_inproc'
endif
rc = f77_zmq_send( zmq_socket_req_inproc, 'get_ao_integrals', 16, 0)
rc = f77_zmq_recv( zmq_socket_req_inproc, l, 4, 0)
do while (l > 0)
rc = f77_zmq_send( zmq_socket_req_inproc, 'get_ao_integrals', 16, 0)
do j = 1, l
if (ao_overlap_abs(j,l) < ao_integrals_threshold) then
cycle
endif
call compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
rc = f77_zmq_send( zmq_socket_push_inproc, n_integrals, 4, ZMQ_SNDMORE)
rc = f77_zmq_send( zmq_socket_push_inproc, buffer_i, key_kind*n_integrals, ZMQ_SNDMORE)
rc = f77_zmq_send( zmq_socket_push_inproc, buffer_value, integral_kind*n_integrals, 0)
enddo
rc = f77_zmq_recv( zmq_socket_req_inproc, l, 4, 0)
enddo
deallocate( buffer_i, buffer_value )
rc = f77_zmq_disconnect(zmq_socket_req_inproc, 'inproc://req_rep')
end
subroutine ao_bielec_integrals_in_map_collector
use map_module
use f77_zmq
implicit none
BEGIN_DOC
! Collects results from the AO integral calculation
END_DOC
integer :: j,l,n_integrals
integer :: rc
character*(8), external :: zmq_port
integer(ZMQ_PTR) :: zmq_socket_pull_inproc
real(integral_kind), allocatable :: buffer_value(:)
integer(key_kind), allocatable :: buffer_i(:)
allocate ( buffer_i(ao_num*ao_num), buffer_value(ao_num*ao_num) )
zmq_socket_pull_inproc = f77_zmq_socket(zmq_context, ZMQ_PULL)
rc = f77_zmq_bind(zmq_socket_pull_inproc, 'inproc://push_pull')
if (rc /= 0) then
stop 'Unable to connect zmq_socket_pull_inproc'
endif
n_integrals = 0
do while (n_integrals >= 0)
rc = f77_zmq_recv( zmq_socket_pull_inproc, n_integrals, 4, 0)
if (n_integrals > -1) then
rc = f77_zmq_recv( zmq_socket_pull_inproc, buffer_i, key_kind*n_integrals, 0)
rc = f77_zmq_recv( zmq_socket_pull_inproc, buffer_value, integral_kind*n_integrals, 0)
call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_value)
else
rc = f77_zmq_recv( zmq_socket_pull_inproc, buffer_i, key_kind, 0)
rc = f77_zmq_recv( zmq_socket_pull_inproc, buffer_value, integral_kind, 0)
endif
enddo
rc = f77_zmq_unbind(zmq_socket_pull_inproc, 'inproc://push_pull')
deallocate( buffer_i, buffer_value )
end