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https://github.com/LCPQ/quantum_package
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62 lines
1.6 KiB
Fortran
62 lines
1.6 KiB
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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double precision :: energy(N_states_diag)
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print *, 'Getting wave function'
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zmq_context = f77_zmq_ctx_new ()
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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! TODO : do loop here
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! TODO : wait_state
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call zmq_get_psi(zmq_to_qp_run_socket,1,energy,size(energy))
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integer :: j,k
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do j=1,N_states_diag
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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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call get_s2_u0(psi_det,CI_eigenvectors(1,j),N_det,size(CI_eigenvectors,1),CI_eigenvectors_s2(j))
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enddo
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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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SOFT_TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors
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print *, energy(:)
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endif
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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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print *, 'Contribution to PT2 running'
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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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