2016-02-19 00:20:28 +01:00
|
|
|
program micro_pt2
|
|
|
|
|
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
|
|
|
|
|
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
|
|
|
|
|
|
|
|
|
|
print *, 'Getting wave function'
|
2016-05-26 12:12:43 +02:00
|
|
|
zmq_context = f77_zmq_ctx_new ()
|
|
|
|
|
|
2016-02-19 00:20:28 +01:00
|
|
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
|
|
|
|
|
|
|
|
|
call zmq_get_psi(zmq_to_qp_run_socket, 1)
|
|
|
|
|
call write_double(6,ci_energy,'Energy')
|
|
|
|
|
zmq_state = 'h_apply_fci_pt2'
|
|
|
|
|
|
|
|
|
|
call provide_everything
|
|
|
|
|
integer :: rc, i
|
|
|
|
|
|
2016-06-06 09:31:51 +02:00
|
|
|
print *, 'Contribution to PT2 running'
|
|
|
|
|
|
2016-02-19 00:20:28 +01:00
|
|
|
!$OMP PARALLEL PRIVATE(i)
|
|
|
|
|
i = omp_get_thread_num()
|
|
|
|
|
call H_apply_FCI_PT2_slave_tcp(i)
|
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
end
|
