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https://github.com/LCPQ/quantum_package
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debugging
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@ -63,11 +63,11 @@ subroutine run_dressing(N_st,energy)
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enddo
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enddo
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print *, 'Variational energy <Psi|H|Psi>'
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print *, 'Variational energy <Psi|H|Psi>'
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do i=1,N_st
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do i=1,N_st
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print *, i, psi_energy(i)
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print *, i, psi_energy(i)+nuclear_repulsion
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enddo
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enddo
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print *, 'Dressed energy <Psi|H+Delta|Psi>'
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print *, 'Dressed energy <Psi|H+Delta|Psi>'
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do i=1,N_st
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do i=1,N_st
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print *, i, ci_energy_dressed(i)
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print *, i, ci_energy_dressed(i)+nuclear_repulsion
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enddo
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enddo
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endif
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endif
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@ -59,10 +59,8 @@ integer, external :: zmq_get_dvector, zmq_get_N_det_generators
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'dress_stoch_istate',tmp,1) == -1) cycle
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'dress_stoch_istate',tmp,1) == -1) cycle
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dress_stoch_istate = int(tmp)
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dress_stoch_istate = int(tmp)
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psi_energy(1:N_states) = energy(1:N_states)
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TOUCH psi_energy dress_stoch_istate state_average_weight
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TOUCH dress_stoch_istate
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TOUCH state_average_weight
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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_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_rows psi_det_sorted_order psi_bilinear_matrix_order
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@ -133,16 +133,18 @@ subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error, lndet)
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print *, irp_here, ': Failed in zmq_set_running'
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print *, irp_here, ': Failed in zmq_set_running'
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endif
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endif
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!!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc) &
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call omp_set_nested(.true.)
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! !$OMP PRIVATE(i)
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!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) &
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!i = omp_get_thread_num()
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!$OMP PRIVATE(i)
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!if (i==0) then
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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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call dress_collector(zmq_socket_pull,E, relative_error, delta, delta_s2, dress,&
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dress_stoch_istate)
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dress_stoch_istate)
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!else
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else
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! call dress_slave_inproc(i)
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call dress_slave_inproc(i)
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!endif
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endif
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!!$OMP END PARALLEL
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!$OMP END PARALLEL
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call omp_set_nested(.false.)
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delta_out(dress_stoch_istate,1:N_det) = delta(dress_stoch_istate,1:N_det)
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delta_out(dress_stoch_istate,1:N_det) = delta(dress_stoch_istate,1:N_det)
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delta_s2_out(dress_stoch_istate,1:N_det) = delta_s2(dress_stoch_istate,1:N_det)
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delta_s2_out(dress_stoch_istate,1:N_det) = delta_s2(dress_stoch_istate,1:N_det)
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call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'dress')
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call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'dress')
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@ -237,6 +239,7 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
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call wall_time(time)
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call wall_time(time)
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end if
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end if
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print *, cur_cp, ind
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if(cur_cp == -1) then
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if(cur_cp == -1) then
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call dress_pulled(ind, int_buf, double_buf, det_buf, N_buf)
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call dress_pulled(ind, int_buf, double_buf, det_buf, N_buf)
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@ -348,7 +351,7 @@ end function
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!
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!
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! gen_per_cp : number of generators per checkpoint
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! gen_per_cp : number of generators per checkpoint
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END_DOC
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END_DOC
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comb_teeth = 64
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comb_teeth = min(1+N_det/10,64)
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N_cps_max = 16
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N_cps_max = 16
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gen_per_cp = (N_det_generators / N_cps_max) + 1
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gen_per_cp = (N_det_generators / N_cps_max) + 1
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END_PROVIDER
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END_PROVIDER
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@ -507,6 +510,12 @@ END_PROVIDER
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end do
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end do
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print *, 'needed_by_cp'
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do i=1,cur_cp
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print *, i, needed_by_cp(i)
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enddo
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under_det = 0
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under_det = 0
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cp_first_tooth = 0
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cp_first_tooth = 0
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do i=1,N_dress_jobs
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do i=1,N_dress_jobs
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@ -65,12 +65,14 @@ END_PROVIDER
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BEGIN_PROVIDER [ integer , N_det_delta_ij ]
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BEGIN_PROVIDER [ integer , N_det_delta_ij ]
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implicit none
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implicit none
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!N_det_delta_ij = 0!N_det
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N_det_delta_ij = 1
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, delta_ij, (N_states, N_det, 2) ]
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BEGIN_PROVIDER [ double precision, delta_ij, (N_states, N_det, 2) ]
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implicit none
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implicit none
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if(.true.) delta_ij(:,:N_det_delta_ij, :) = delta_ij_tmp(:,:,:)
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if(.true.) then
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delta_ij(:,:N_det_delta_ij, :) = delta_ij_tmp(:,:,:)
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endif
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delta_ij(:,N_det_delta_ij+1:,:) = 0d0
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delta_ij(:,N_det_delta_ij+1:,:) = 0d0
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END_PROVIDER
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END_PROVIDER
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@ -48,7 +48,7 @@ subroutine run_dress_slave(thread,iproce,energy)
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double precision :: fac
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double precision :: fac
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if(iproce /= 0) stop "RUN DRESS SLAVE is OMP"
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! if(iproce /= 0) stop "RUN DRESS SLAVE is OMP"
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allocate(delta_det(N_states, N_det, 0:comb_teeth+1, 2))
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allocate(delta_det(N_states, N_det, 0:comb_teeth+1, 2))
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allocate(cp(N_states, N_det, N_cp, 2))
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allocate(cp(N_states, N_det, N_cp, 2))
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@ -581,7 +581,7 @@ END_PROVIDER
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double precision, allocatable :: mrcc(:)
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double precision, allocatable :: mrcc(:)
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double precision :: E_CI_before!, relative_error
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double precision :: E_CI_before!, relative_error
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double precision, save :: target_error = 0d0
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double precision, save :: target_error = 2d-2
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allocate(mrcc(N_states))
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allocate(mrcc(N_states))
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@ -594,11 +594,10 @@ END_PROVIDER
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threshold_selectors = 1.d0
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threshold_selectors = 1.d0
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threshold_generators = 1d0
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threshold_generators = 1d0
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if(target_error /= 0d0) then
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if(target_error /= 0d0) then
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target_error = target_error / 2d0 ! (-mrcc_E0_denominator(1) + mrcc_previous_E(1)) / 1d1
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target_error = target_error * 0.5d0 ! (-mrcc_E0_denominator(1) + mrcc_previous_E(1)) / 1d1
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else
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else
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target_error = 1d-4
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target_error = 1d-4
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end if
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end if
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target_error = 0d0
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call ZMQ_mrcc(E_CI_before, mrcc, delta_ij_mrcc_zmq, delta_ij_s2_mrcc_zmq, abs(target_error))
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call ZMQ_mrcc(E_CI_before, mrcc, delta_ij_mrcc_zmq, delta_ij_s2_mrcc_zmq, abs(target_error))
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mrcc_previous_E(:) = mrcc_E0_denominator(:)
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mrcc_previous_E(:) = mrcc_E0_denominator(:)
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@ -310,7 +310,6 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
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end if
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end if
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end do
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end do
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if(cur_cp == 0) then
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if(cur_cp == 0) then
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print *, "no checkpoint reached so far..."
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cycle pullLoop
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cycle pullLoop
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end if
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end if
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!!!!!!!!!!!!
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!!!!!!!!!!!!
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@ -51,6 +51,7 @@ subroutine generator_done(i_gen, int_buf, double_buf, det_buf, N_buf, iproc)
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double precision, intent(out) :: double_buf(N_dress_double_buffer)
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double precision, intent(out) :: double_buf(N_dress_double_buffer)
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integer(bit_kind), intent(out) :: det_buf(N_int, 2, N_dress_det_buffer)
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integer(bit_kind), intent(out) :: det_buf(N_int, 2, N_dress_det_buffer)
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integer :: i
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integer :: i
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int_buf(:) = 0
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call sort_selection_buffer(sb(iproc))
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call sort_selection_buffer(sb(iproc))
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det_buf(:,:,:sb(iproc)%cur) = sb(iproc)%det(:,:,:sb(iproc)%cur)
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det_buf(:,:,:sb(iproc)%cur) = sb(iproc)%det(:,:,:sb(iproc)%cur)
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@ -115,15 +116,18 @@ subroutine delta_ij_done()
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old_det_gen = N_det_generators
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old_det_gen = N_det_generators
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if (dress_stoch_istate == N_states) then
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! Add buffer only when the last state is computed
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call sort_selection_buffer(global_sb)
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call sort_selection_buffer(global_sb)
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call fill_H_apply_buffer_no_selection(global_sb%cur,global_sb%det,N_int,0)
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call fill_H_apply_buffer_no_selection(global_sb%cur,global_sb%det,N_int,0)
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call copy_H_apply_buffer_to_wf()
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call copy_H_apply_buffer_to_wf()
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if (s2_eig.or.(N_states > 1) ) then
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if (s2_eig.or.(N_states > 1) ) then
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call make_s2_eigenfunction
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call make_s2_eigenfunction
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endif
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endif
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call undress_with_alpha(old_generators, old_det_gen, psi_det(1,1,N_det_delta_ij+1), N_det-N_det_delta_ij)
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call undress_with_alpha(old_generators, old_det_gen, psi_det(1,1,N_det_delta_ij+1), N_det-N_det_delta_ij)
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call save_wavefunction
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call save_wavefunction
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endif
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end subroutine
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end subroutine
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@ -192,8 +192,9 @@ subroutine copy_H_apply_buffer_to_wf
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call normalize(psi_coef,N_det)
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call normalize(psi_coef,N_det)
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SOFT_TOUCH N_det psi_det psi_coef
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SOFT_TOUCH N_det psi_det psi_coef
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! logical :: found_duplicates
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logical :: found_duplicates
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! call remove_duplicates_in_psi_det(found_duplicates)
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call remove_duplicates_in_psi_det(found_duplicates)
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end
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end
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subroutine remove_duplicates_in_psi_det(found_duplicates)
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subroutine remove_duplicates_in_psi_det(found_duplicates)
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@ -101,8 +101,8 @@ subroutine map_load_from_disk(filename,map)
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k = map % consolidated_idx (i+2_8)
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k = map % consolidated_idx (i+2_8)
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l = map % consolidated_idx (i+1_8)
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l = map % consolidated_idx (i+1_8)
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n_elements = int(k - l, 4)
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n_elements = int(k - l, 4)
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key_p => map % consolidated_key (l:l+n_elements)
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key_p => map % consolidated_key (l:l+n_elements-1)
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value_p => map % consolidated_value ( l:l+n_elements )
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value_p => map % consolidated_value ( l:l+n_elements-1 )
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map % map(i) % key => key_p
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map % map(i) % key => key_p
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map % map(i) % value => value_p
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map % map(i) % value => value_p
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map % map(i) % sorted = .True.
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map % map(i) % sorted = .True.
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