2017-01-05 15:27:05 +01:00
|
|
|
program pt2_slave
|
|
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! Helper program to compute the PT2 in distributed mode.
|
|
|
|
|
END_DOC
|
|
|
|
|
|
|
|
|
|
read_wf = .False.
|
2017-05-17 22:49:15 +02:00
|
|
|
distributed_davidson = .False.
|
|
|
|
|
SOFT_TOUCH read_wf distributed_davidson
|
2017-01-05 15:27:05 +01:00
|
|
|
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
|
|
|
|
|
double precision :: energy(N_states_diag)
|
|
|
|
|
character*(64) :: states(1)
|
|
|
|
|
integer :: rc, i
|
|
|
|
|
|
|
|
|
|
call provide_everything
|
|
|
|
|
|
|
|
|
|
zmq_context = f77_zmq_ctx_new ()
|
|
|
|
|
states(1) = 'pt2'
|
|
|
|
|
|
|
|
|
|
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) == 'pt2') then
|
|
|
|
|
|
|
|
|
|
! Selection
|
|
|
|
|
! ---------
|
|
|
|
|
|
|
|
|
|
print *, 'PT2'
|
2017-01-16 18:19:00 +01:00
|
|
|
call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
|
2017-05-15 12:33:41 +02:00
|
|
|
|
|
|
|
|
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
|
|
|
|
|
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
|
|
|
|
|
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
|
|
|
|
PROVIDE psi_bilinear_matrix_transp_order
|
|
|
|
|
|
2017-01-05 15:27:05 +01:00
|
|
|
!$OMP PARALLEL PRIVATE(i)
|
|
|
|
|
i = omp_get_thread_num()
|
|
|
|
|
call pt2_slave_tcp(i, energy)
|
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
print *, 'PT2 done'
|
|
|
|
|
|
|
|
|
|
endif
|
|
|
|
|
|
|
|
|
|
end do
|
|
|
|
|
end
|
|
|
|
|
|
|
|
|
|
subroutine pt2_slave_tcp(i,energy)
|
|
|
|
|
implicit none
|
|
|
|
|
double precision, intent(in) :: energy(N_states_diag)
|
|
|
|
|
integer, intent(in) :: i
|
2017-03-13 00:30:14 +01:00
|
|
|
logical :: lstop
|
|
|
|
|
lstop = .False.
|
|
|
|
|
call run_pt2_slave(0,i,energy,lstop)
|
2017-01-05 15:27:05 +01:00
|
|
|
end
|
|
|
|
|
|
