LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-07-22 10:47:33 +02:00
Code Issues Releases Wiki Activity

Removed all ipc between Fortran and OCaml

Browse Source
This commit is contained in:
Anthony Scemama 2016-10-18 23:31:20 +02:00
parent 360d38a41d
commit 1185d70be7
6 changed files with 23 additions and 31 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
ocaml/TaskServer.ml
View File

@ -678,9 +678,9 @@ let run ~port =
(** Debug input *)
Printf.sprintf "q:%d r:%d n:%d : %s\n%!"
(Queuing_system.number_of_queued program_state.queue)
(Queuing_system.number_of_queued program_state.queue)
(Queuing_system.number_of_running program_state.queue)
(Queuing_system.number_of_tasks program_state.queue)
(Queuing_system.number_of_tasks program_state.queue)
(Message.to_string message)
|> debug;

2
plugins/Full_CI_ZMQ/fci_zmq.irp.f
View File

@ -134,7 +134,7 @@ subroutine ZMQ_selection(N_in, pt2)
step = int(5000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num ))
step = max(1,step)
do i= 1,N_det_generators, step
do i= N_det_generators, 1, -step
i_generator_start = max(i-step+1,1)
i_generator_max = i
write(task,*) i_generator_start, i_generator_max, 1, N

16
plugins/MRCC_Utils/mrcc_utils.irp.f
View File

@ -1043,23 +1043,23 @@ END_PROVIDER
if (rho_mrcc(i,s) == 0.d0) then
rho_mrcc(i,s) = 1.d-32
endif
! f is such that f.\tilde{c_i} = c_i
f = psi_non_ref_coef(i,s) / rho_mrcc(i,s)
! Avoid numerical instabilities
f = min(f,2.d0)
f = max(f,-2.d0)
norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s)
rho_mrcc(i,s) = f
enddo
! norm now contains the norm of |T.Psi_0>
! rho_mrcc now contains the f factors
f = 1.d0/norm
! f now contains 1/ <T.Psi_0|T.Psi_0>
norm = 1.d0
do i=1,N_det_ref
norm = norm - psi_ref_coef(i,s)*psi_ref_coef(i,s)
@ -1067,14 +1067,14 @@ END_PROVIDER
! norm now contains <Psi_SD|Psi_SD>
f = dsqrt(f*norm)
! f normalises T.Psi_0 such that (1+T)|Psi> is normalized
norm = norm*f
print *, 'norm of |T Psi_0> = ', dsqrt(norm)
do i=1,N_det_ref
norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
enddo
do i=1,N_det_non_ref
rho_mrcc(i,s) = rho_mrcc(i,s) * f
enddo

1
plugins/mrcepa0/dressing.irp.f
View File

@ -554,7 +554,6 @@ END_PROVIDER
do k=1,N_det_non_ref
call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk)
! call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
delta_cas(i,j,i_state) += Hjk * dij(i, k, i_state) ! * Hki * lambda_mrcc(i_state, k)
!print *, Hjk * get_dij(psi_ref(1,1,i), psi_non_ref(1,1,k), N_int), Hki * get_dij(psi_ref(1,1,j), psi_non_ref(1,1,k), N_int)

4
src/Davidson/davidson_parallel.irp.f
View File

@ -501,7 +501,7 @@ subroutine davidson_miniserver_end()
integer rc
character*(64) buf
address = trim(qp_run_address_tcp)//':11223'
address = trim(qp_run_address)//':11223'
requester = f77_zmq_socket(zmq_context, ZMQ_REQ)
rc = f77_zmq_connect(requester,address)
@ -520,7 +520,7 @@ subroutine davidson_miniserver_get()
character*(20) buffer
integer rc
address = trim(qp_run_address_tcp)//':11223'
address = trim(qp_run_address)//':11223'
requester = f77_zmq_socket(zmq_context, ZMQ_REQ)
rc = f77_zmq_connect(requester,address)

27
src/ZMQ/utils.irp.f
View File

@ -17,8 +17,6 @@ END_PROVIDER
BEGIN_PROVIDER [ character*(128), qp_run_address ]
&BEGIN_PROVIDER [ character*(128), qp_run_address_ipc ]
&BEGIN_PROVIDER [ character*(128), qp_run_address_tcp ]
&BEGIN_PROVIDER [ integer, zmq_port_start ]
use f77_zmq
implicit none
@ -36,22 +34,19 @@ END_PROVIDER
integer :: i
do i=len(buffer),1,-1
if ( buffer(i:i) == ':') then
qp_run_address_tcp = trim(buffer(1:i-1))
qp_run_address = trim(buffer(1:i-1))
read(buffer(i+1:), *) zmq_port_start
exit
endif
enddo
qp_run_address_ipc = 'ipc:///tmp/qp_run'
qp_run_address = qp_run_address_ipc
END_PROVIDER
BEGIN_PROVIDER [ character*(128), zmq_socket_pull_tcp_address ]
&BEGIN_PROVIDER [ character*(128), zmq_socket_pull_inproc_address ]
&BEGIN_PROVIDER [ character*(128), zmq_socket_pair_inproc_address ]
&BEGIN_PROVIDER [ character*(128), zmq_socket_push_tcp_address ]
&BEGIN_PROVIDER [ character*(128), zmq_socket_pull_inproc_address ]
&BEGIN_PROVIDER [ character*(128), zmq_socket_push_inproc_address ]
&BEGIN_PROVIDER [ character*(128), zmq_socket_sub_address ]
&BEGIN_PROVIDER [ character*(128), zmq_socket_sub_tcp_address ]
use f77_zmq
implicit none
BEGIN_DOC
@ -59,12 +54,12 @@ END_PROVIDER
END_DOC
character*(8), external :: zmq_port
zmq_socket_sub_tcp_address = trim(qp_run_address)//':'//zmq_port(1)//' '
zmq_socket_pull_tcp_address = 'tcp://*:'//zmq_port(2)//' '
zmq_socket_push_tcp_address = trim(qp_run_address)//':'//zmq_port(2)//' '
zmq_socket_pull_inproc_address = 'inproc://'//zmq_port(2)//' '
zmq_socket_pair_inproc_address = 'inproc://'//zmq_port(3)//' '
zmq_socket_push_tcp_address = trim(qp_run_address_tcp)//':'//zmq_port(2)//' '
zmq_socket_push_inproc_address = zmq_socket_pull_inproc_address
zmq_socket_sub_address = trim(qp_run_address)//':'//zmq_port(1)//' '
zmq_socket_pair_inproc_address = 'inproc://'//zmq_port(3)//' '
! /!\ Don't forget to change subroutine reset_zmq_addresses
END_PROVIDER
@ -77,13 +72,12 @@ subroutine reset_zmq_addresses
END_DOC
character*(8), external :: zmq_port
zmq_socket_sub_tcp_address = trim(qp_run_address)//':'//zmq_port(1)//' '
zmq_socket_pull_tcp_address = 'tcp://*:'//zmq_port(2)//' '
zmq_socket_push_tcp_address = trim(qp_run_address)//':'//zmq_port(2)//' '
zmq_socket_pull_inproc_address = 'inproc://'//zmq_port(2)//' '
zmq_socket_pair_inproc_address = 'inproc://'//zmq_port(3)//' '
zmq_socket_push_tcp_address = trim(qp_run_address_tcp)//':'//zmq_port(2)//' '
zmq_socket_push_inproc_address = zmq_socket_pull_inproc_address
zmq_socket_sub_address = trim(qp_run_address)//':'//zmq_port(1)//' '
zmq_socket_pair_inproc_address = 'inproc://'//zmq_port(3)//' '
end
@ -111,7 +105,6 @@ subroutine switch_qp_run_to_master
exit
endif
enddo
qp_run_address_tcp = qp_run_address
call reset_zmq_addresses
end
@ -374,7 +367,7 @@ function new_zmq_sub_socket()
stop 'Unable to subscribe new_zmq_sub_socket'
endif
rc = f77_zmq_connect(new_zmq_sub_socket, zmq_socket_sub_address)
rc = f77_zmq_connect(new_zmq_sub_socket, zmq_socket_sub_tcp_address)
if (rc /= 0) then
stop 'Unable to connect new_zmq_sub_socket'
endif