mirror of
https://github.com/LCPQ/quantum_package
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94 lines
2.1 KiB
Fortran
94 lines
2.1 KiB
Fortran
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program pt2_slave
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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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! PROVIDE ci_electronic_energy mo_tot_num N_int
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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) = 'pt2'
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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) == 'pt2') then
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! Selection
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! ---------
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print *, 'PT2'
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call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states_diag)
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!$OMP PARALLEL PRIVATE(i)
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i = omp_get_thread_num()
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call pt2_slave_tcp(i, energy)
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!$OMP END PARALLEL
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print *, 'PT2 done'
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endif
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end do
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end
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subroutine update_energy(energy)
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implicit none
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double precision, intent(in) :: energy(N_states_diag)
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BEGIN_DOC
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! Update energy when it is received from ZMQ
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END_DOC
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integer :: j,k
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do j=1,N_states
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do k=1,N_det
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CI_eigenvectors(k,j) = psi_coef(k,j)
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enddo
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enddo
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call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int)
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if (.True.) then
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do k=1,size(ci_electronic_energy)
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ci_electronic_energy(k) = energy(k)
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enddo
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TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors
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endif
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call write_double(6,ci_energy,'Energy')
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end
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subroutine pt2_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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call run_pt2_slave(0,i,energy)
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end
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