mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-04 13:13:57 +01:00
72 lines
1.5 KiB
Fortran
72 lines
1.5 KiB
Fortran
program selection_slave
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Helper program to compute the PT2 in distributed mode.
|
|
END_DOC
|
|
|
|
read_wf = .False.
|
|
SOFT_TOUCH read_wf
|
|
call provide_everything
|
|
call switch_qp_run_to_master
|
|
call run_wf
|
|
end
|
|
|
|
subroutine provide_everything
|
|
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
|
|
PROVIDE pt2_e0_denominator mo_tot_num N_int fragment_count
|
|
end
|
|
|
|
subroutine run_wf
|
|
use f77_zmq
|
|
implicit none
|
|
|
|
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
|
double precision :: energy(N_states)
|
|
character*(64) :: states(1)
|
|
integer :: rc, i
|
|
|
|
call provide_everything
|
|
|
|
zmq_context = f77_zmq_ctx_new ()
|
|
states(1) = 'selection'
|
|
|
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
|
|
|
do
|
|
|
|
call wait_for_states(states,zmq_state,1)
|
|
|
|
if(trim(zmq_state) == 'Stopped') then
|
|
|
|
exit
|
|
|
|
else if (trim(zmq_state) == 'selection') then
|
|
|
|
! Selection
|
|
! ---------
|
|
|
|
print *, 'Selection'
|
|
call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
|
|
|
|
!$OMP PARALLEL PRIVATE(i)
|
|
i = omp_get_thread_num()
|
|
call selection_slave_tcp(i, energy)
|
|
!$OMP END PARALLEL
|
|
print *, 'Selection done'
|
|
|
|
endif
|
|
|
|
end do
|
|
end
|
|
|
|
|
|
subroutine selection_slave_tcp(i,energy)
|
|
implicit none
|
|
double precision, intent(in) :: energy(N_states)
|
|
integer, intent(in) :: i
|
|
|
|
call run_selection_slave(0,i,energy)
|
|
end
|
|
|