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https://github.com/LCPQ/quantum_package
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43 lines
980 B
Fortran
43 lines
980 B
Fortran
program micro_pt2
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implicit none
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BEGIN_DOC
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! Helper program to compute the PT2 in distributed mode.
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END_DOC
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read_wf = .False.
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SOFT_TOUCH read_wf
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call provide_everything
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call switch_qp_run_to_master
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call run_wf
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end
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subroutine provide_everything
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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
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end
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subroutine run_wf
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use f77_zmq
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implicit none
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integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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print *, 'Getting wave function'
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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call zmq_get_psi(zmq_to_qp_run_socket, 1)
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call write_double(6,ci_energy,'Energy')
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zmq_state = 'h_apply_fci_pt2'
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call provide_everything
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integer :: rc, i
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!$OMP PARALLEL PRIVATE(i)
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i = omp_get_thread_num()
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call H_apply_FCI_PT2_slave_tcp(i)
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!$OMP END PARALLEL
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end
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