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https://github.com/LCPQ/quantum_package
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a846375d25
* experimental mrcc_sto * experimental (not working) delta_cancel * delta_cancel was uninitialized * mrcc dressing on first column ; mrcc_stoch estimates energy from dressing * mrcc_zmq * checkpointed mrcc_zmq * corrected small bias - better balanced checkpoints * checkpoints were triggered at wrong time * hardcoded and arbitrary target absolute error for mrcc_zmq * removed delta_ij_cancel * removed useless parameter coef in mrcc_part_dress_1c
77 lines
1.9 KiB
Fortran
77 lines
1.9 KiB
Fortran
program mrcc_slave
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implicit none
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BEGIN_DOC
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! Helper program to compute the mrcc in distributed mode.
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END_DOC
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print *, "SLAVE"
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read_wf = .False.
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distributed_davidson = .False.
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SOFT_TOUCH read_wf distributed_davidson
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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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double precision :: energy(N_states_diag)
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character*(64) :: states(1)
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integer :: rc, i
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call provide_everything
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zmq_context = f77_zmq_ctx_new ()
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states(1) = 'mrcc'
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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do
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call wait_for_states(states,zmq_state,1)
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if(trim(zmq_state) == 'Stopped') then
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exit
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else if (trim(zmq_state) == 'mrcc') then
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! Selection
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! ---------
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print *, 'mrcc'
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call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states)
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PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
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PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
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PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
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PROVIDE psi_bilinear_matrix_transp_order
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!$OMP PARALLEL PRIVATE(i)
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i = omp_get_thread_num()
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call mrcc_slave_tcp(i, energy)
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!$OMP END PARALLEL
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print *, 'mrcc done'
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endif
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end do
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end
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subroutine mrcc_slave_tcp(i,energy)
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implicit none
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double precision, intent(in) :: energy(N_states_diag)
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integer, intent(in) :: i
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logical :: lstop
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lstop = .False.
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call run_mrcc_slave(0,i,energy,lstop)
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end
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