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quantum_package/plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f

96 lines
2.1 KiB
Fortran

program selection_slave
implicit none
BEGIN_DOC
! Helper program to compute the PT2 in distributed mode.
END_DOC
read_wf = .False.
distributed_davidson = .False.
SOFT_TOUCH read_wf distributed_davidson
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(4)
integer :: rc, i
call provide_everything
zmq_context = f77_zmq_ctx_new ()
states(1) = 'selection'
states(2) = 'davidson'
states(3) = 'pt2'
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
do
call wait_for_states(states,zmq_state,3)
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)
!$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num()
call run_selection_slave(0,i,energy)
!$OMP END PARALLEL
print *, 'Selection done'
else if (trim(zmq_state) == 'davidson') then
! Davidson
! --------
print *, 'Davidson'
call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
call omp_set_nested(.True.)
call davidson_slave_tcp(0)
call omp_set_nested(.False.)
print *, 'Davidson done'
else if (trim(zmq_state) == 'pt2') then
! PT2
! ---
print *, 'PT2'
call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
logical :: lstop
lstop = .False.
!$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num()
call run_pt2_slave(0,i,energy,lstop)
!$OMP END PARALLEL
print *, 'PT2 done'
endif
end do
end