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https://github.com/LCPQ/quantum_package
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dress_zmq with null dressing
This commit is contained in:
Yann Garniron
parent
7d0af98625
commit
ff8bc16a9c
134
plugins/dress_zmq/dress_general.irp.f
Normal file
134
plugins/dress_zmq/dress_general.irp.f
Normal file
@ -0,0 +1,134 @@
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subroutine run(N_st,energy)
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implicit none
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integer, intent(in) :: N_st
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double precision, intent(out) :: energy(N_st)
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integer :: i,j
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double precision :: E_new, E_old, delta_e
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integer :: iteration
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integer :: n_it_dress_max
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double precision :: thresh_dress
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double precision, allocatable :: lambda(:)
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allocate (lambda(N_states))
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thresh_dress = thresh_dressed_ci
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n_it_dress_max = n_it_max_dressed_ci
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if(n_it_dress_max == 1) then
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do j=1,N_states
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do i=1,N_det
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psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
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enddo
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enddo
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SOFT_TOUCH psi_coef ci_energy_dressed
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call write_double(6,ci_energy_dressed(1),"Final dress energy")
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call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
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call save_wavefunction
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else
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E_new = 0.d0
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delta_E = 1.d0
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iteration = 0
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lambda = 1.d0
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do while (delta_E > thresh_dress)
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iteration += 1
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print *, '==============================================='
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print *, 'Iteration', iteration, '/', n_it_dress_max
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print *, '==============================================='
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print *, ''
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E_old = dress_e0_denominator(1) !sum(ci_energy_dressed(1:N_states))
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do i=1,N_st
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call write_double(6,ci_energy_dressed(i),"Energy")
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enddo
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call diagonalize_ci_dressed(lambda)
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E_new = dress_e0_denominator(1) !sum(ci_energy_dressed(1:N_states))
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delta_E = (E_new - E_old)/dble(N_states)
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print *, ''
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call write_double(6,thresh_dress,"thresh_dress")
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call write_double(6,delta_E,"delta_E")
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delta_E = dabs(delta_E)
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call save_wavefunction
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call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
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if (iteration >= n_it_dress_max) then
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exit
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endif
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enddo
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call write_double(6,ci_energy_dressed(1),"Final energy")
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endif
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energy(1:N_st) = ci_energy_dressed(1:N_st)
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end
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subroutine print_cas_coefs
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implicit none
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integer :: i,j
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print *, 'CAS'
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print *, '==='
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do i=1,N_det_cas
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print *, (psi_cas_coef(i,j), j=1,N_states)
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call debug_det(psi_cas(1,1,i),N_int)
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enddo
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call write_double(6,ci_energy(1),"Initial CI energy")
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end
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subroutine run_pt2(N_st,energy)
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implicit none
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integer :: i,j,k
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integer, intent(in) :: N_st
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double precision, intent(in) :: energy(N_st)
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double precision :: pt2(N_st)
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double precision :: norm_pert(N_st),H_pert_diag(N_st)
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pt2 = 0d0
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print*,'Last iteration only to compute the PT2'
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N_det_generators = N_det_cas
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N_det_selectors = N_det_non_ref
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do i=1,N_det_generators
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do k=1,N_int
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psi_det_generators(k,1,i) = psi_ref(k,1,i)
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psi_det_generators(k,2,i) = psi_ref(k,2,i)
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enddo
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do k=1,N_st
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psi_coef_generators(i,k) = psi_ref_coef(i,k)
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enddo
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enddo
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do i=1,N_det
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do k=1,N_int
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psi_selectors(k,1,i) = psi_det_sorted(k,1,i)
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psi_selectors(k,2,i) = psi_det_sorted(k,2,i)
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enddo
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do k=1,N_st
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psi_selectors_coef(i,k) = psi_coef_sorted(i,k)
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enddo
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enddo
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SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
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SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
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call H_apply_mrcepa_PT2(pt2, norm_pert, H_pert_diag, N_st)
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! call ezfio_set_full_ci_energy_pt2(energy+pt2)
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print *, 'Final step'
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', energy
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print *, 'E+PT2 = ', energy+pt2
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print *, '-----'
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call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1))
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end
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75
plugins/dress_zmq/dress_slave.irp.f
Normal file
75
plugins/dress_zmq/dress_slave.irp.f
Normal file
@ -0,0 +1,75 @@
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program dress_slave
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implicit none
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BEGIN_DOC
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! Helper program to compute the dress in distributed mode.
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END_DOC
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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) = 'dress'
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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) == 'dress') then
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! Selection
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! ---------
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print *, 'dress'
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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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!$OMP PARALLEL PRIVATE(i)
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i = omp_get_thread_num()
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call dress_slave_tcp(i, energy)
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!$OMP END PARALLEL
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print *, 'dress done'
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endif
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end do
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end
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subroutine dress_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_dress_slave(0,i,energy,lstop)
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end
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617
plugins/dress_zmq/dress_stoch_routines.irp.f
Normal file
617
plugins/dress_zmq/dress_stoch_routines.irp.f
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@ -0,0 +1,617 @@
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BEGIN_PROVIDER [ integer, fragment_first ]
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implicit none
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fragment_first = first_det_of_teeth(1)
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END_PROVIDER
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subroutine ZMQ_dress(E, dress, delta, delta_s2, relative_error)
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use f77_zmq
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implicit none
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character(len=64000) :: task
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
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integer, external :: omp_get_thread_num
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double precision, intent(in) :: relative_error, E
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double precision, intent(out) :: dress(N_states)
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double precision, intent(out) :: delta(N_states, N_det_non_ref)
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double precision, intent(out) :: delta_s2(N_states, N_det_non_ref)
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integer :: i, j, k, Ncp
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double precision, external :: omp_get_wtime
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double precision :: time
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double precision :: w(N_states)
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integer, external :: add_task_to_taskserver
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provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral dress_weight psi_selectors
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!!!!!!!!!!!!!!! demander a TOTO !!!!!!!
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w(:) = 0.d0
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w(dress_stoch_istate) = 1.d0
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call update_psi_average_norm_contrib(w)
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print *, '========== ================= ================= ================='
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print *, ' Samples Energy Stat. Error Seconds '
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print *, '========== ================= ================= ================='
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call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull, 'dress')
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integer, external :: zmq_put_psi
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integer, external :: zmq_put_N_det_generators
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integer, external :: zmq_put_N_det_selectors
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integer, external :: zmq_put_dvector
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integer, external :: zmq_set_running
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if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
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stop 'Unable to put psi on ZMQ server'
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endif
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if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
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stop 'Unable to put N_det_generators on ZMQ server'
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endif
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if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
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stop 'Unable to put N_det_selectors on ZMQ server'
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endif
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',dress_e0_denominator,size(dress_e0_denominator)) == -1) then
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stop 'Unable to put energy on ZMQ server'
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endif
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integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
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integer :: ipos
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ipos=1
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do i=1,N_dress_jobs
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if(dress_jobs(i) > fragment_first) then
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write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') 0, dress_jobs(i)
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ipos += 20
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if (ipos > 63980) then
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
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stop 'Unable to add task to task server'
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endif
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ipos=1
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endif
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else
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do j=1,fragment_count
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write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, dress_jobs(i)
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ipos += 20
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if (ipos > 63980) then
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
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stop 'Unable to add task to task server'
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endif
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ipos=1
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endif
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end do
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end if
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end do
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if (ipos > 1) then
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
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stop 'Unable to add task to task server'
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endif
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endif
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if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
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print *, irp_here, ': Failed in zmq_set_running'
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endif
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!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc+1) &
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!$OMP PRIVATE(i)
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i = omp_get_thread_num()
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if (i==0) then
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call dress_collector(zmq_socket_pull,E, relative_error, delta, delta_s2, dress)
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else
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call dress_slave_inproc(i)
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endif
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!$OMP END PARALLEL
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call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'dress')
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print *, '========== ================= ================= ================='
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end subroutine
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subroutine dress_slave_inproc(i)
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implicit none
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integer, intent(in) :: i
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call run_dress_slave(1,i,dress_e0_denominator)
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end
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subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, dress)
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use f77_zmq
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use bitmasks
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implicit none
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integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
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double precision, intent(in) :: relative_error, E
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double precision, intent(out) :: dress(N_states)
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double precision, allocatable :: cp(:,:,:,:)
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double precision, intent(out) :: delta(N_states, N_det_non_ref)
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double precision, intent(out) :: delta_s2(N_states, N_det_non_ref)
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double precision, allocatable :: delta_loc(:,:,:), delta_det(:,:,:,:)
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double precision, allocatable :: dress_detail(:,:)
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double precision :: dress_mwen(N_states)
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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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integer(ZMQ_PTR), external :: new_zmq_pull_socket
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integer :: more
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integer :: i, j, k, i_state, N
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integer :: task_id, ind
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double precision, save :: time0 = -1.d0
|
||||||
|
double precision :: time, timeLast, old_tooth
|
||||||
|
double precision, external :: omp_get_wtime
|
||||||
|
integer :: cur_cp, old_cur_cp
|
||||||
|
integer, allocatable :: parts_to_get(:)
|
||||||
|
logical, allocatable :: actually_computed(:)
|
||||||
|
integer :: total_computed
|
||||||
|
|
||||||
|
delta = 0d0
|
||||||
|
delta_s2 = 0d0
|
||||||
|
allocate(delta_det(N_states, N_det_non_ref, 0:comb_teeth+1, 2))
|
||||||
|
allocate(cp(N_states, N_det_non_ref, N_cp, 2), dress_detail(N_states, N_det_generators))
|
||||||
|
allocate(delta_loc(N_states, N_det_non_ref, 2))
|
||||||
|
dress_detail = 0d0
|
||||||
|
delta_det = 0d0
|
||||||
|
cp = 0d0
|
||||||
|
total_computed = 0
|
||||||
|
character*(512) :: task
|
||||||
|
|
||||||
|
allocate(actually_computed(N_det_generators), parts_to_get(N_det_generators))
|
||||||
|
|
||||||
|
dress_mwen =0.d0
|
||||||
|
|
||||||
|
parts_to_get(:) = 1
|
||||||
|
if(fragment_first > 0) then
|
||||||
|
do i=1,fragment_first
|
||||||
|
parts_to_get(i) = fragment_count
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
|
||||||
|
actually_computed = .false.
|
||||||
|
|
||||||
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||||
|
more = 1
|
||||||
|
if (time0 < 0.d0) then
|
||||||
|
call wall_time(time0)
|
||||||
|
endif
|
||||||
|
timeLast = time0
|
||||||
|
cur_cp = 0
|
||||||
|
old_cur_cp = 0
|
||||||
|
logical :: loop
|
||||||
|
loop = .true.
|
||||||
|
|
||||||
|
pullLoop : do while (loop)
|
||||||
|
call pull_dress_results(zmq_socket_pull, ind, dress_mwen, delta_loc, task_id)
|
||||||
|
|
||||||
|
dress_detail(:, ind) += dress_mwen(:)
|
||||||
|
do j=1,N_cp !! optimizable
|
||||||
|
if(cps(ind, j) > 0d0) then
|
||||||
|
if(tooth_of_det(ind) < cp_first_tooth(j)) stop "coef on supposedely deterministic det"
|
||||||
|
double precision :: fac
|
||||||
|
integer :: toothMwen
|
||||||
|
logical :: fracted
|
||||||
|
fac = cps(ind, j) / cps_N(j) * dress_weight_inv(ind) * comb_step
|
||||||
|
do k=1,N_det_non_ref
|
||||||
|
do i_state=1,N_states
|
||||||
|
cp(i_state,k,j,1) += delta_loc(i_state,k,1) * fac
|
||||||
|
cp(i_state,k,j,2) += delta_loc(i_state,k,2) * fac
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
toothMwen = tooth_of_det(ind)
|
||||||
|
fracted = (toothMwen /= 0)
|
||||||
|
if(fracted) fracted = (ind == first_det_of_teeth(toothMwen))
|
||||||
|
|
||||||
|
if(fracted) then
|
||||||
|
delta_det(:,:,toothMwen-1, 1) += delta_loc(:,:,1) * (1d0-fractage(toothMwen))
|
||||||
|
delta_det(:,:,toothMwen-1, 2) += delta_loc(:,:,2) * (1d0-fractage(toothMwen))
|
||||||
|
delta_det(:,:,toothMwen, 1) += delta_loc(:,:,1) * (fractage(toothMwen))
|
||||||
|
delta_det(:,:,toothMwen, 2) += delta_loc(:,:,2) * (fractage(toothMwen))
|
||||||
|
else
|
||||||
|
delta_det(:,:,toothMwen, 1) += delta_loc(:,:,1)
|
||||||
|
delta_det(:,:,toothMwen, 2) += delta_loc(:,:,2)
|
||||||
|
end if
|
||||||
|
|
||||||
|
parts_to_get(ind) -= 1
|
||||||
|
if(parts_to_get(ind) == 0) then
|
||||||
|
actually_computed(ind) = .true.
|
||||||
|
total_computed += 1
|
||||||
|
end if
|
||||||
|
|
||||||
|
|
||||||
|
integer, external :: zmq_delete_tasks
|
||||||
|
if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,1,more) == -1) then
|
||||||
|
stop 'Unable to delete tasks'
|
||||||
|
endif
|
||||||
|
if(more == 0) loop = .false.
|
||||||
|
|
||||||
|
time = omp_get_wtime()
|
||||||
|
|
||||||
|
|
||||||
|
if(time - timeLast > 1d0 .or. (.not. loop)) then
|
||||||
|
timeLast = time
|
||||||
|
cur_cp = N_cp
|
||||||
|
if(.not. actually_computed(dress_jobs(1))) cycle pullLoop
|
||||||
|
|
||||||
|
do i=2,N_det_generators
|
||||||
|
if(.not. actually_computed(dress_jobs(i))) then
|
||||||
|
cur_cp = done_cp_at(i-1)
|
||||||
|
exit
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
if(cur_cp == 0) cycle pullLoop
|
||||||
|
|
||||||
|
|
||||||
|
double precision :: su, su2, eqt, avg, E0, val
|
||||||
|
integer, external :: zmq_abort
|
||||||
|
|
||||||
|
su = 0d0
|
||||||
|
su2 = 0d0
|
||||||
|
|
||||||
|
if(N_states > 1) stop "dress_stoch : N_states == 1"
|
||||||
|
do i=1, int(cps_N(cur_cp))
|
||||||
|
call get_comb_val(comb(i), dress_detail, cur_cp, val)
|
||||||
|
su += val
|
||||||
|
su2 += val**2
|
||||||
|
end do
|
||||||
|
avg = su / cps_N(cur_cp)
|
||||||
|
eqt = dsqrt( ((su2 / cps_N(cur_cp)) - avg**2) / cps_N(cur_cp) )
|
||||||
|
E0 = sum(dress_detail(1, :first_det_of_teeth(cp_first_tooth(cur_cp))-1))
|
||||||
|
if(cp_first_tooth(cur_cp) <= comb_teeth) then
|
||||||
|
E0 = E0 + dress_detail(1, first_det_of_teeth(cp_first_tooth(cur_cp))) * (1d0-fractage(cp_first_tooth(cur_cp)))
|
||||||
|
end if
|
||||||
|
call wall_time(time)
|
||||||
|
if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 30) .or. total_computed == N_det_generators) then
|
||||||
|
! Termination
|
||||||
|
!print '(G10.3, 2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
|
||||||
|
! print *, "GREPME", cur_cp, E+E0+avg, eqt, time-time0, total_computed
|
||||||
|
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
|
||||||
|
call sleep(1)
|
||||||
|
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
|
||||||
|
print *, irp_here, ': Error in sending abort signal (2)'
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
else
|
||||||
|
if (cur_cp > old_cur_cp) then
|
||||||
|
old_cur_cp = cur_cp
|
||||||
|
! print *, "GREPME", cur_cp, E+E0+avg, eqt, time-time0, total_computed
|
||||||
|
!print '(G10.3, 2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
end if
|
||||||
|
end do pullLoop
|
||||||
|
|
||||||
|
if(total_computed == N_det_generators) then
|
||||||
|
delta = 0d0
|
||||||
|
delta_s2 = 0d0
|
||||||
|
do i=comb_teeth+1,0,-1
|
||||||
|
delta += delta_det(:,:,i,1)
|
||||||
|
delta_s2 += delta_det(:,:,i,2)
|
||||||
|
end do
|
||||||
|
else
|
||||||
|
|
||||||
|
delta = cp(:,:,cur_cp,1)
|
||||||
|
delta_s2 = cp(:,:,cur_cp,2)
|
||||||
|
do i=cp_first_tooth(cur_cp)-1,0,-1
|
||||||
|
delta += delta_det(:,:,i,1)
|
||||||
|
delta_s2 += delta_det(:,:,i,2)
|
||||||
|
end do
|
||||||
|
|
||||||
|
end if
|
||||||
|
dress(1) = E
|
||||||
|
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
integer function dress_find(v, w, sze, imin, imax)
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: sze, imin, imax
|
||||||
|
double precision, intent(in) :: v, w(sze)
|
||||||
|
integer :: i,l,h
|
||||||
|
integer, parameter :: block=64
|
||||||
|
|
||||||
|
l = imin
|
||||||
|
h = imax-1
|
||||||
|
|
||||||
|
do while(h-l >= block)
|
||||||
|
i = ishft(h+l,-1)
|
||||||
|
if(w(i+1) > v) then
|
||||||
|
h = i-1
|
||||||
|
else
|
||||||
|
l = i+1
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
!DIR$ LOOP COUNT (64)
|
||||||
|
do dress_find=l,h
|
||||||
|
if(w(dress_find) >= v) then
|
||||||
|
exit
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
end function
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, gen_per_cp ]
|
||||||
|
&BEGIN_PROVIDER [ integer, comb_teeth ]
|
||||||
|
&BEGIN_PROVIDER [ integer, N_cps_max ]
|
||||||
|
implicit none
|
||||||
|
comb_teeth = 16
|
||||||
|
N_cps_max = 32
|
||||||
|
gen_per_cp = (N_det_generators / N_cps_max) + 1
|
||||||
|
N_cps_max += 1
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, N_cp ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, cps_N, (N_cps_max) ]
|
||||||
|
&BEGIN_PROVIDER [ integer, cp_first_tooth, (N_cps_max) ]
|
||||||
|
&BEGIN_PROVIDER [ integer, done_cp_at, (N_det_generators) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, cps, (N_det_generators, N_cps_max) ]
|
||||||
|
&BEGIN_PROVIDER [ integer, N_dress_jobs ]
|
||||||
|
&BEGIN_PROVIDER [ integer, dress_jobs, (N_det_generators) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, comb, (N_det_generators) ]
|
||||||
|
implicit none
|
||||||
|
logical, allocatable :: computed(:)
|
||||||
|
integer :: i, j, last_full, dets(comb_teeth)
|
||||||
|
integer :: k, l, cur_cp, under_det(comb_teeth+1)
|
||||||
|
integer, allocatable :: iorder(:), first_cp(:)
|
||||||
|
|
||||||
|
allocate(iorder(N_det_generators), first_cp(N_cps_max+1))
|
||||||
|
allocate(computed(N_det_generators))
|
||||||
|
first_cp = 1
|
||||||
|
cps = 0d0
|
||||||
|
cur_cp = 1
|
||||||
|
done_cp_at = 0
|
||||||
|
|
||||||
|
computed = .false.
|
||||||
|
|
||||||
|
N_dress_jobs = first_det_of_comb - 1
|
||||||
|
do i=1, N_dress_jobs
|
||||||
|
dress_jobs(i) = i
|
||||||
|
computed(i) = .true.
|
||||||
|
end do
|
||||||
|
|
||||||
|
l=first_det_of_comb
|
||||||
|
call RANDOM_NUMBER(comb)
|
||||||
|
do i=1,N_det_generators
|
||||||
|
comb(i) = comb(i) * comb_step
|
||||||
|
!DIR$ FORCEINLINE
|
||||||
|
call add_comb(comb(i), computed, cps(1, cur_cp), N_dress_jobs, dress_jobs)
|
||||||
|
|
||||||
|
if(N_dress_jobs / gen_per_cp > (cur_cp-1) .or. N_dress_jobs == N_det_generators) then
|
||||||
|
first_cp(cur_cp+1) = N_dress_jobs
|
||||||
|
done_cp_at(N_dress_jobs) = cur_cp
|
||||||
|
cps_N(cur_cp) = dfloat(i)
|
||||||
|
if(N_dress_jobs /= N_det_generators) then
|
||||||
|
cps(:, cur_cp+1) = cps(:, cur_cp)
|
||||||
|
cur_cp += 1
|
||||||
|
end if
|
||||||
|
|
||||||
|
if (N_dress_jobs == N_det_generators) exit
|
||||||
|
end if
|
||||||
|
do while (computed(l))
|
||||||
|
l=l+1
|
||||||
|
enddo
|
||||||
|
k=N_dress_jobs+1
|
||||||
|
dress_jobs(k) = l
|
||||||
|
computed(l) = .True.
|
||||||
|
N_dress_jobs = k
|
||||||
|
enddo
|
||||||
|
N_cp = cur_cp
|
||||||
|
if(N_dress_jobs /= N_det_generators .or. N_cp > N_cps_max) then
|
||||||
|
print *, N_dress_jobs, N_det_generators, N_cp, N_cps_max
|
||||||
|
stop "error in jobs creation"
|
||||||
|
end if
|
||||||
|
|
||||||
|
cur_cp = 0
|
||||||
|
do i=1,N_dress_jobs
|
||||||
|
if(done_cp_at(i) /= 0) cur_cp = done_cp_at(i)
|
||||||
|
done_cp_at(i) = cur_cp
|
||||||
|
end do
|
||||||
|
|
||||||
|
|
||||||
|
under_det = 0
|
||||||
|
cp_first_tooth = 0
|
||||||
|
do i=1,N_dress_jobs
|
||||||
|
do j=comb_teeth+1,1,-1
|
||||||
|
if(dress_jobs(i) <= first_det_of_teeth(j)) then
|
||||||
|
under_det(j) = under_det(j) + 1
|
||||||
|
if(under_det(j) == first_det_of_teeth(j))then
|
||||||
|
do l=done_cp_at(i)+1, N_cp
|
||||||
|
cps(:first_det_of_teeth(j)-1, l) = 0d0
|
||||||
|
cp_first_tooth(l) = j
|
||||||
|
end do
|
||||||
|
cps(first_det_of_teeth(j), done_cp_at(i)+1) = &
|
||||||
|
cps(first_det_of_teeth(j), done_cp_at(i)+1) * fractage(j)
|
||||||
|
end if
|
||||||
|
else
|
||||||
|
exit
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
cps(:, N_cp) = 0d0
|
||||||
|
cp_first_tooth(N_cp) = comb_teeth+1
|
||||||
|
|
||||||
|
iorder = -1
|
||||||
|
do i=1,N_cp-1
|
||||||
|
call isort(dress_jobs(first_cp(i)+1:first_cp(i+1)),iorder,first_cp(i+1)-first_cp(i))
|
||||||
|
end do
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
subroutine get_comb_val(stato, detail, cur_cp, val)
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: cur_cp
|
||||||
|
integer :: first
|
||||||
|
double precision, intent(in) :: stato, detail(N_states, N_det_generators)
|
||||||
|
double precision, intent(out) :: val
|
||||||
|
double precision :: curs
|
||||||
|
integer :: j, k
|
||||||
|
integer, external :: dress_find
|
||||||
|
|
||||||
|
curs = 1d0 - stato
|
||||||
|
val = 0d0
|
||||||
|
first = cp_first_tooth(cur_cp)
|
||||||
|
|
||||||
|
do j = comb_teeth, first, -1
|
||||||
|
!DIR$ FORCEINLINE
|
||||||
|
k = dress_find(curs, dress_cweight,size(dress_cweight), first_det_of_teeth(j), first_det_of_teeth(j+1))
|
||||||
|
if(k == first_det_of_teeth(first)) then
|
||||||
|
val += detail(1, k) * dress_weight_inv(k) * comb_step * fractage(first)
|
||||||
|
else
|
||||||
|
val += detail(1, k) * dress_weight_inv(k) * comb_step
|
||||||
|
end if
|
||||||
|
|
||||||
|
curs -= comb_step
|
||||||
|
end do
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
subroutine get_comb(stato, dets)
|
||||||
|
implicit none
|
||||||
|
double precision, intent(in) :: stato
|
||||||
|
integer, intent(out) :: dets(comb_teeth)
|
||||||
|
double precision :: curs
|
||||||
|
integer :: j
|
||||||
|
integer, external :: dress_find
|
||||||
|
|
||||||
|
curs = 1d0 - stato
|
||||||
|
do j = comb_teeth, 1, -1
|
||||||
|
!DIR$ FORCEINLINE
|
||||||
|
dets(j) = dress_find(curs, dress_cweight,size(dress_cweight), first_det_of_teeth(j), first_det_of_teeth(j+1))
|
||||||
|
curs -= comb_step
|
||||||
|
end do
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
subroutine add_comb(com, computed, cp, N, tbc)
|
||||||
|
implicit none
|
||||||
|
double precision, intent(in) :: com
|
||||||
|
integer, intent(inout) :: N
|
||||||
|
double precision, intent(inout) :: cp(N_det_non_ref)
|
||||||
|
logical, intent(inout) :: computed(N_det_generators)
|
||||||
|
integer, intent(inout) :: tbc(N_det_generators)
|
||||||
|
integer :: i, k, l, dets(comb_teeth)
|
||||||
|
|
||||||
|
!DIR$ FORCEINLINE
|
||||||
|
call get_comb(com, dets)
|
||||||
|
|
||||||
|
k=N+1
|
||||||
|
do i = 1, comb_teeth
|
||||||
|
l = dets(i)
|
||||||
|
cp(l) += 1d0
|
||||||
|
if(.not.(computed(l))) then
|
||||||
|
tbc(k) = l
|
||||||
|
k = k+1
|
||||||
|
computed(l) = .true.
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
N = k-1
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, dress_stoch_istate ]
|
||||||
|
implicit none
|
||||||
|
dress_stoch_istate = 1
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, dress_weight, (N_det_generators) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, dress_weight_inv, (N_det_generators) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, dress_cweight, (N_det_generators) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, dress_cweight_cache, (N_det_generators) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, fractage, (comb_teeth) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, comb_step ]
|
||||||
|
&BEGIN_PROVIDER [ integer, first_det_of_teeth, (comb_teeth+1) ]
|
||||||
|
&BEGIN_PROVIDER [ integer, first_det_of_comb ]
|
||||||
|
&BEGIN_PROVIDER [ integer, tooth_of_det, (N_det_generators) ]
|
||||||
|
implicit none
|
||||||
|
integer :: i
|
||||||
|
double precision :: norm_left, stato
|
||||||
|
integer, external :: dress_find
|
||||||
|
|
||||||
|
dress_weight(1) = psi_coef_generators(1,dress_stoch_istate)**2
|
||||||
|
dress_cweight(1) = psi_coef_generators(1,dress_stoch_istate)**2
|
||||||
|
|
||||||
|
do i=1,N_det_generators
|
||||||
|
dress_weight(i) = psi_coef_generators(i,dress_stoch_istate)**2
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! Important to loop backwards for numerical precision
|
||||||
|
dress_cweight(N_det_generators) = dress_weight(N_det_generators)
|
||||||
|
do i=N_det_generators-1,1,-1
|
||||||
|
dress_cweight(i) = dress_weight(i) + dress_cweight(i+1)
|
||||||
|
end do
|
||||||
|
|
||||||
|
do i=1,N_det_generators
|
||||||
|
dress_weight(i) = dress_weight(i) / dress_cweight(1)
|
||||||
|
dress_cweight(i) = dress_cweight(i) / dress_cweight(1)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do i=1,N_det_generators-1
|
||||||
|
dress_cweight(i) = 1.d0 - dress_cweight(i+1)
|
||||||
|
end do
|
||||||
|
dress_cweight(N_det_generators) = 1.d0
|
||||||
|
|
||||||
|
norm_left = 1d0
|
||||||
|
|
||||||
|
comb_step = 1d0/dfloat(comb_teeth)
|
||||||
|
first_det_of_comb = 1
|
||||||
|
do i=1,N_det_generators
|
||||||
|
if(dress_weight(i)/norm_left < .25d0*comb_step) then
|
||||||
|
first_det_of_comb = i
|
||||||
|
exit
|
||||||
|
end if
|
||||||
|
norm_left -= dress_weight(i)
|
||||||
|
end do
|
||||||
|
first_det_of_comb = max(2,first_det_of_comb)
|
||||||
|
call write_int(6, first_det_of_comb-1, 'Size of deterministic set')
|
||||||
|
|
||||||
|
|
||||||
|
comb_step = (1d0 - dress_cweight(first_det_of_comb-1)) * comb_step
|
||||||
|
|
||||||
|
stato = 1d0 - comb_step
|
||||||
|
iloc = N_det_generators
|
||||||
|
do i=comb_teeth, 1, -1
|
||||||
|
integer :: iloc
|
||||||
|
iloc = dress_find(stato, dress_cweight, N_det_generators, 1, iloc)
|
||||||
|
first_det_of_teeth(i) = iloc
|
||||||
|
fractage(i) = (dress_cweight(iloc) - stato) / dress_weight(iloc)
|
||||||
|
stato -= comb_step
|
||||||
|
end do
|
||||||
|
first_det_of_teeth(comb_teeth+1) = N_det_generators + 1
|
||||||
|
first_det_of_teeth(1) = first_det_of_comb
|
||||||
|
|
||||||
|
|
||||||
|
if(first_det_of_teeth(1) /= first_det_of_comb) then
|
||||||
|
print *, 'Error in ', irp_here
|
||||||
|
stop "comb provider"
|
||||||
|
endif
|
||||||
|
|
||||||
|
do i=1,N_det_generators
|
||||||
|
dress_weight_inv(i) = 1.d0/dress_weight(i)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
tooth_of_det(:first_det_of_teeth(1)-1) = 0
|
||||||
|
do i=1,comb_teeth
|
||||||
|
tooth_of_det(first_det_of_teeth(i):first_det_of_teeth(i+1)-1) = i
|
||||||
|
end do
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
24
plugins/dress_zmq/dress_zmq.irp.f
Normal file
24
plugins/dress_zmq/dress_zmq.irp.f
Normal file
@ -0,0 +1,24 @@
|
|||||||
|
program dress_zmq
|
||||||
|
implicit none
|
||||||
|
double precision, allocatable :: energy(:)
|
||||||
|
allocate (energy(N_states))
|
||||||
|
|
||||||
|
read_wf = .True.
|
||||||
|
SOFT_TOUCH read_wf
|
||||||
|
call set_generators_bitmasks_as_holes_and_particles
|
||||||
|
if (.True.) then
|
||||||
|
integer :: i,j
|
||||||
|
do j=1,N_states
|
||||||
|
do i=1,N_det
|
||||||
|
psi_coef(i,j) = CI_eigenvectors(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
SOFT_TOUCH psi_coef
|
||||||
|
endif
|
||||||
|
call run(N_states,energy)
|
||||||
|
if(do_pt2)then
|
||||||
|
call run_pt2(N_states,energy)
|
||||||
|
endif
|
||||||
|
deallocate(energy)
|
||||||
|
end
|
||||||
|
|
||||||
109
plugins/dress_zmq/dressing.irp.f
Normal file
109
plugins/dress_zmq/dressing.irp.f
Normal file
@ -0,0 +1,109 @@
|
|||||||
|
use bitmasks
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, N_dress_teeth ]
|
||||||
|
N_dress_teeth = 10
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, dress_norm_acc, (0:N_det_non_ref, N_states) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, dress_norm, (0:N_det_non_ref, N_states) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, dress_teeth_size, (0:N_det_non_ref, N_states) ]
|
||||||
|
&BEGIN_PROVIDER [ integer, dress_teeth, (0:N_dress_teeth+1, N_states) ]
|
||||||
|
implicit none
|
||||||
|
integer :: i, j, st, nt
|
||||||
|
double precision :: norm_sto, jump, norm_mwen, norm_loc
|
||||||
|
|
||||||
|
if(N_states /= 1) stop "dress_sto may not work with N_states /= 1"
|
||||||
|
|
||||||
|
do st=1,N_states
|
||||||
|
dress_teeth(0,st) = 1
|
||||||
|
norm_sto = 1d0
|
||||||
|
do i=1,N_det
|
||||||
|
dress_teeth(1,st) = i
|
||||||
|
jump = (1d0 / dfloat(N_dress_teeth)) * norm_sto
|
||||||
|
if(psi_coef_generators(i,1)**2 < jump / 2d0) exit
|
||||||
|
norm_sto -= psi_coef_generators(i,1)**2
|
||||||
|
end do
|
||||||
|
|
||||||
|
norm_loc = 0d0
|
||||||
|
dress_norm_acc(0,st) = 0d0
|
||||||
|
nt = 1
|
||||||
|
|
||||||
|
do i=1,dress_teeth(1,st)-1
|
||||||
|
dress_norm_acc(i,st) = dress_norm_acc(i-1,st) + psi_coef_generators(i,st)**2
|
||||||
|
end do
|
||||||
|
|
||||||
|
do i=dress_teeth(1,st), N_det_generators!-dress_teeth(1,st)+1
|
||||||
|
norm_mwen = psi_coef_generators(i,st)**2!-1+dress_teeth(1,st),st)**2
|
||||||
|
dress_norm_acc(i,st) = dress_norm_acc(i-1,st) + norm_mwen
|
||||||
|
norm_loc += norm_mwen
|
||||||
|
if(norm_loc > (jump*dfloat(nt))) then
|
||||||
|
nt = nt + 1
|
||||||
|
dress_teeth(nt,st) = i
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
if(nt > N_dress_teeth+1) then
|
||||||
|
print *, "foireouse dress_teeth", nt, dress_teeth(nt,st), N_det_non_ref
|
||||||
|
stop
|
||||||
|
end if
|
||||||
|
|
||||||
|
dress_teeth(N_dress_teeth+1,st) = N_det_non_ref+1
|
||||||
|
norm_loc = 0d0
|
||||||
|
do i=N_dress_teeth, 0, -1
|
||||||
|
dress_teeth_size(i,st) = dress_norm_acc(dress_teeth(i+1,st)-1,st) - dress_norm_acc(dress_teeth(i,st)-1, st)
|
||||||
|
dress_norm_acc(dress_teeth(i,st):dress_teeth(i+1,st)-1,st) -= dress_norm_acc(dress_teeth(i,st)-1, st)
|
||||||
|
dress_norm_acc(dress_teeth(i,st):dress_teeth(i+1,st)-1,st) = &
|
||||||
|
dress_norm_acc(dress_teeth(i,st):dress_teeth(i+1,st)-1,st) / dress_teeth_size(i,st)
|
||||||
|
dress_norm(dress_teeth(i,st), st) = dress_norm_acc(dress_teeth(i,st), st)
|
||||||
|
do j=dress_teeth(i,st)+1, dress_teeth(i+1,1)-1
|
||||||
|
dress_norm(j,1) = dress_norm_acc(j, st) - dress_norm_acc(j-1, st)
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det_non_ref, N_det_ref) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, delta_ii, (N_states, N_det_ref) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, delta_ij_s2, (N_states,N_det_non_ref, N_det_ref) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, delta_ii_s2, (N_states, N_det_ref) ]
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer :: i,j,k
|
||||||
|
|
||||||
|
double precision, allocatable :: dress(:), del(:,:), del_s2(:,:)
|
||||||
|
double precision :: E_CI_before, relative_error
|
||||||
|
double precision, save :: errr = 0d0
|
||||||
|
|
||||||
|
allocate(dress(N_states), del(N_states, N_det_non_ref), del_s2(N_states, N_det_non_ref))
|
||||||
|
|
||||||
|
|
||||||
|
delta_ij = 0d0
|
||||||
|
delta_ii = 0d0
|
||||||
|
delta_ij_s2 = 0d0
|
||||||
|
delta_ii_s2 = 0d0
|
||||||
|
|
||||||
|
E_CI_before = dress_E0_denominator(1) + nuclear_repulsion
|
||||||
|
threshold_selectors = 1.d0
|
||||||
|
threshold_generators = 1d0
|
||||||
|
if(errr /= 0d0) then
|
||||||
|
errr = errr / 2d0 !
|
||||||
|
else
|
||||||
|
errr = 1d-4
|
||||||
|
end if
|
||||||
|
relative_error = errr
|
||||||
|
print *, "RELATIVE ERROR", relative_error
|
||||||
|
call ZMQ_dress(E_CI_before, dress, del, del_s2, abs(relative_error))
|
||||||
|
|
||||||
|
delta_ij(:,:,1) = del(:,:)
|
||||||
|
delta_ij_s2(:,:,1) = del_s2(:,:)
|
||||||
|
do i=N_det_non_ref,1,-1
|
||||||
|
delta_ii(dress_stoch_istate,1) -= delta_ij(dress_stoch_istate, i, 1) / psi_ref_coef(1,dress_stoch_istate) * psi_non_ref_coef(i, dress_stoch_istate)
|
||||||
|
delta_ii_s2(dress_stoch_istate,1) -= delta_ij_s2(dress_stoch_istate, i, 1) / psi_ref_coef(1,dress_stoch_istate) * psi_non_ref_coef(i, dress_stoch_istate)
|
||||||
|
end do
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
23
plugins/dress_zmq/energy.irp.f
Normal file
23
plugins/dress_zmq/energy.irp.f
Normal file
@ -0,0 +1,23 @@
|
|||||||
|
BEGIN_PROVIDER [ logical, initialize_dress_E0_denominator ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! If true, initialize dress_E0_denominator
|
||||||
|
END_DOC
|
||||||
|
initialize_dress_E0_denominator = .True.
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, dress_E0_denominator, (N_states) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! E0 in the denominator of the dress
|
||||||
|
END_DOC
|
||||||
|
if (initialize_dress_E0_denominator) then
|
||||||
|
dress_E0_denominator(1:N_states) = psi_energy(1:N_states)
|
||||||
|
! dress_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
|
||||||
|
! dress_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
|
||||||
|
call write_double(6,dress_E0_denominator(1)+nuclear_repulsion, 'dress Energy denominator')
|
||||||
|
else
|
||||||
|
dress_E0_denominator = -huge(1.d0)
|
||||||
|
endif
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
174
plugins/dress_zmq/run_dress_slave.irp.f
Normal file
174
plugins/dress_zmq/run_dress_slave.irp.f
Normal file
@ -0,0 +1,174 @@
|
|||||||
|
BEGIN_PROVIDER [ integer, fragment_count ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Number of fragments for the deterministic part
|
||||||
|
END_DOC
|
||||||
|
fragment_count = 1
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
subroutine run_dress_slave(thread,iproc,energy)
|
||||||
|
use f77_zmq
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
double precision, intent(in) :: energy(N_states_diag)
|
||||||
|
integer, intent(in) :: thread, iproc
|
||||||
|
integer :: rc, i, subset, i_generator
|
||||||
|
|
||||||
|
integer :: worker_id, task_id, ctask, ltask
|
||||||
|
character*(512) :: task
|
||||||
|
|
||||||
|
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||||
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||||
|
|
||||||
|
integer(ZMQ_PTR), external :: new_zmq_push_socket
|
||||||
|
integer(ZMQ_PTR) :: zmq_socket_push
|
||||||
|
|
||||||
|
logical :: done
|
||||||
|
|
||||||
|
double precision,allocatable :: dress_detail(:)
|
||||||
|
integer :: ind
|
||||||
|
|
||||||
|
integer(bit_kind),allocatable :: abuf(:,:,:)
|
||||||
|
integer(bit_kind) :: mask(N_int,2), omask(N_int,2)
|
||||||
|
|
||||||
|
double precision,allocatable :: delta_ij_loc(:,:,:)
|
||||||
|
double precision,allocatable :: delta_ii_loc(:,:)
|
||||||
|
integer :: h,p,n
|
||||||
|
logical :: ok
|
||||||
|
double precision :: contrib(N_states)
|
||||||
|
|
||||||
|
allocate(delta_ij_loc(N_states,N_det_non_ref,2) &
|
||||||
|
,delta_ii_loc(N_states,2))
|
||||||
|
allocate(abuf(N_int, 2, N_det_non_ref))
|
||||||
|
allocate(dress_detail(N_states))
|
||||||
|
|
||||||
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||||
|
zmq_socket_push = new_zmq_push_socket(thread)
|
||||||
|
call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
|
||||||
|
if(worker_id == -1) then
|
||||||
|
print *, "WORKER -1"
|
||||||
|
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||||
|
call end_zmq_push_socket(zmq_socket_push,thread)
|
||||||
|
return
|
||||||
|
end if
|
||||||
|
dress_detail = 0d0
|
||||||
|
do
|
||||||
|
call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
|
||||||
|
|
||||||
|
if(task_id /= 0) then
|
||||||
|
read (task,*) subset, i_generator
|
||||||
|
contrib = 0d0
|
||||||
|
delta_ij_loc = 0d0
|
||||||
|
delta_ii_loc = 0d0
|
||||||
|
do h=1, hh_shortcut(0)
|
||||||
|
call apply_hole_local(psi_det_generators(1,1,i_generator), hh_exists(1, h), mask, ok, N_int)
|
||||||
|
if(.not. ok) cycle
|
||||||
|
omask = 0_bit_kind
|
||||||
|
if(hh_exists(1, h) /= 0) omask = mask
|
||||||
|
n = 1
|
||||||
|
do p=hh_shortcut(h), hh_shortcut(h+1)-1
|
||||||
|
call apply_particle_local(mask, pp_exists(1, p), abuf(1,1,n), ok, N_int)
|
||||||
|
if(ok) n = n + 1
|
||||||
|
if(n > N_det_non_ref) stop "Buffer too small in dress..."
|
||||||
|
end do
|
||||||
|
n = n - 1
|
||||||
|
|
||||||
|
if(n /= 0) then
|
||||||
|
n = n + 1
|
||||||
|
n = n - 1
|
||||||
|
!! DRESS HERE !!
|
||||||
|
!call dress_part_dress_1c(delta_ij_loc(1,1,1), delta_ii_loc(1,1), delta_ij_loc(1,1,2), delta_ii_loc(1,2), &
|
||||||
|
! i_generator,n,abuf,N_int,omask,contrib)
|
||||||
|
endif
|
||||||
|
end do
|
||||||
|
dress_detail(:) = contrib
|
||||||
|
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
|
||||||
|
call push_dress_results(zmq_socket_push, i_generator, dress_detail, delta_ij_loc(1,1,1), task_id)
|
||||||
|
dress_detail(:) = 0d0
|
||||||
|
else
|
||||||
|
exit
|
||||||
|
end if
|
||||||
|
end do
|
||||||
|
call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
|
||||||
|
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||||
|
call end_zmq_push_socket(zmq_socket_push,thread)
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
subroutine push_dress_results(zmq_socket_push, ind, dress_detail, delta_loc, task_id)
|
||||||
|
use f77_zmq
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
|
||||||
|
double precision, intent(in) :: dress_detail(N_states, N_det_generators)
|
||||||
|
double precision, intent(in) :: delta_loc(N_states, N_det_non_ref, 2)
|
||||||
|
integer, intent(in) :: ind, task_id
|
||||||
|
integer :: rc, i
|
||||||
|
|
||||||
|
|
||||||
|
rc = f77_zmq_send( zmq_socket_push, ind, 4, ZMQ_SNDMORE)
|
||||||
|
if(rc /= 4) stop "push"
|
||||||
|
|
||||||
|
|
||||||
|
rc = f77_zmq_send( zmq_socket_push, dress_detail, 8*N_states, ZMQ_SNDMORE)
|
||||||
|
if(rc /= 8*N_states) stop "push"
|
||||||
|
|
||||||
|
rc = f77_zmq_send( zmq_socket_push, delta_loc(1,1,1), 8*N_states*N_det_non_ref, ZMQ_SNDMORE)
|
||||||
|
if(rc /= 8*N_states*N_det_non_ref) stop "push"
|
||||||
|
|
||||||
|
rc = f77_zmq_send( zmq_socket_push, delta_loc(1,1,2), 8*N_states*N_det_non_ref, ZMQ_SNDMORE)
|
||||||
|
if(rc /= 8*N_states*N_det_non_ref) stop "push"
|
||||||
|
|
||||||
|
|
||||||
|
rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
|
||||||
|
if(rc /= 4) stop "push"
|
||||||
|
|
||||||
|
! Activate is zmq_socket_push is a REQ
|
||||||
|
IRP_IF ZMQ_PUSH
|
||||||
|
IRP_ELSE
|
||||||
|
character*(2) :: ok
|
||||||
|
rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0)
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
subroutine pull_dress_results(zmq_socket_pull, ind, dress_detail, delta_loc, task_id)
|
||||||
|
use f77_zmq
|
||||||
|
implicit none
|
||||||
|
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||||
|
double precision, intent(inout) :: dress_detail(N_states)
|
||||||
|
double precision, intent(inout) :: delta_loc(N_states, N_det_non_ref, 2)
|
||||||
|
double precision, allocatable :: dress_dress_mwen(:,:)
|
||||||
|
integer, intent(out) :: ind
|
||||||
|
integer, intent(out) :: task_id
|
||||||
|
integer :: rc, rn, i
|
||||||
|
|
||||||
|
allocate(dress_dress_mwen(N_states, N_det_non_ref))
|
||||||
|
|
||||||
|
rc = f77_zmq_recv( zmq_socket_pull, ind, 4, 0)
|
||||||
|
if(rc /= 4) stop "pull"
|
||||||
|
|
||||||
|
rc = f77_zmq_recv( zmq_socket_pull, dress_detail, N_states*8, 0)
|
||||||
|
if(rc /= 8*N_states) stop "pull"
|
||||||
|
|
||||||
|
rc = f77_zmq_recv( zmq_socket_pull, delta_loc(1,1,1), N_states*8*N_det_non_ref, 0)
|
||||||
|
if(rc /= 8*N_states*N_det_non_ref) stop "pull"
|
||||||
|
|
||||||
|
rc = f77_zmq_recv( zmq_socket_pull, delta_loc(1,1,2), N_states*8*N_det_non_ref, 0)
|
||||||
|
if(rc /= 8*N_states*N_det_non_ref) stop "pull"
|
||||||
|
|
||||||
|
rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
|
||||||
|
if(rc /= 4) stop "pull"
|
||||||
|
|
||||||
|
! Activate is zmq_socket_pull is a REP
|
||||||
|
IRP_IF ZMQ_PUSH
|
||||||
|
IRP_ELSE
|
||||||
|
rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0)
|
||||||
|
IRP_ENDIF
|
||||||
|
|
||||||
|
end subroutine
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
Loading…
Reference in New Issue
Block a user