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quantum_package/plugins/Full_CI/micro_pt2.irp.f
2016-06-06 09:31:51 +02:00

47 lines
1.0 KiB
Fortran

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'
zmq_context = f77_zmq_ctx_new ()
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
print *, 'Contribution to PT2 running'
!$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num()
call H_apply_FCI_PT2_slave_tcp(i)
!$OMP END PARALLEL
end