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https://github.com/QuantumPackage/qp2.git
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Introducing cipsi_utils for CIPSI and TC-CIPSI
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@ -1,3 +1,4 @@
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cipsi_utils
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json
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mpi
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perturbation
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@ -65,7 +65,7 @@ subroutine run_cipsi
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if (N_det > N_det_max) then
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psi_det(1:N_int,1:2,1:N_det) = psi_det_generators(1:N_int,1:2,1:N_det)
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psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states)
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psi_coef(1:N_det,1:N_states) = psi_coef_sorted_gen(1:N_det,1:N_states)
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N_det = N_det_max
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soft_touch N_det psi_det psi_coef
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if (s2_eig) then
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@ -1,868 +1,3 @@
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BEGIN_PROVIDER [ integer, pt2_stoch_istate ]
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implicit none
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BEGIN_DOC
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! State for stochatsic PT2
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END_DOC
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pt2_stoch_istate = 1
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END_PROVIDER
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BEGIN_PROVIDER [ integer, pt2_F, (N_det_generators) ]
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&BEGIN_PROVIDER [ integer, pt2_n_tasks_max ]
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implicit none
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logical, external :: testTeethBuilding
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integer :: i,j
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pt2_n_tasks_max = elec_alpha_num*elec_alpha_num + elec_alpha_num*elec_beta_num - n_core_orb*2
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pt2_n_tasks_max = min(pt2_n_tasks_max,1+N_det_generators/10000)
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call write_int(6,pt2_n_tasks_max,'pt2_n_tasks_max')
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pt2_F(:) = max(int(sqrt(float(pt2_n_tasks_max))),1)
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do i=1,pt2_n_0(1+pt2_N_teeth/4)
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pt2_F(i) = pt2_n_tasks_max*pt2_min_parallel_tasks
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enddo
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do i=1+pt2_n_0(pt2_N_teeth-pt2_N_teeth/4), pt2_n_0(pt2_N_teeth-pt2_N_teeth/10)
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pt2_F(i) = pt2_min_parallel_tasks
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enddo
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do i=1+pt2_n_0(pt2_N_teeth-pt2_N_teeth/10), N_det_generators
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pt2_F(i) = 1
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer, pt2_N_teeth ]
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&BEGIN_PROVIDER [ integer, pt2_minDetInFirstTeeth ]
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implicit none
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logical, external :: testTeethBuilding
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if(N_det_generators < 500) then
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pt2_minDetInFirstTeeth = 1
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pt2_N_teeth = 1
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else
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pt2_minDetInFirstTeeth = min(5, N_det_generators)
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do pt2_N_teeth=100,2,-1
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if(testTeethBuilding(pt2_minDetInFirstTeeth, pt2_N_teeth)) exit
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end do
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end if
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call write_int(6,pt2_N_teeth,'Number of comb teeth')
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END_PROVIDER
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logical function testTeethBuilding(minF, N)
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implicit none
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integer, intent(in) :: minF, N
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integer :: n0, i
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double precision :: u0, Wt, r
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double precision, allocatable :: tilde_w(:), tilde_cW(:)
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integer, external :: dress_find_sample
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double precision :: rss
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double precision, external :: memory_of_double, memory_of_int
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rss = memory_of_double(2*N_det_generators+1)
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call check_mem(rss,irp_here)
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allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
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double precision :: norm2
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norm2 = 0.d0
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do i=N_det_generators,1,-1
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tilde_w(i) = psi_coef_sorted_tc_gen(i,pt2_stoch_istate) * &
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psi_coef_sorted_tc_gen(i,pt2_stoch_istate)
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norm2 = norm2 + tilde_w(i)
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enddo
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f = 1.d0/norm2
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tilde_w(:) = tilde_w(:) * f
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tilde_cW(0) = -1.d0
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do i=1,N_det_generators
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tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
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enddo
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tilde_cW(:) = tilde_cW(:) + 1.d0
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deallocate(tilde_w)
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n0 = 0
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testTeethBuilding = .false.
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double precision :: f
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integer :: minFN
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minFN = N_det_generators - minF * N
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f = 1.d0/dble(N)
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do
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u0 = tilde_cW(n0)
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r = tilde_cW(n0 + minF)
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Wt = (1d0 - u0) * f
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if (dabs(Wt) <= 1.d-3) then
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exit
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endif
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if(Wt >= r - u0) then
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testTeethBuilding = .true.
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exit
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end if
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n0 += 1
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if(n0 > minFN) then
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exit
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end if
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end do
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deallocate(tilde_cW)
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end function
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subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
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use f77_zmq
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use selection_types
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implicit none
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
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integer, intent(in) :: N_in
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! integer, intent(inout) :: N_in
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double precision, intent(in) :: relative_error, E(N_states)
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type(pt2_type), intent(inout) :: pt2_data, pt2_data_err
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!
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integer :: i, N
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double precision :: state_average_weight_save(N_states), w(N_states,4)
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integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
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type(selection_buffer) :: b
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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_tc_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 psi_selectors_coef_transp_tc psi_det_sorted_tc
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PROVIDE psi_det_hii selection_weight pseudo_sym
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PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
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PROVIDE excitation_beta_max excitation_alpha_max excitation_max
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if (h0_type == 'CFG') then
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PROVIDE psi_configuration_hii det_to_configuration
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endif
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if (N_det <= max(4,N_states) .or. pt2_N_teeth < 2) then
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print*,'ZMQ_selection'
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call ZMQ_selection(N_in, pt2_data)
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else
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print*,'else ZMQ_selection'
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N = max(N_in,1) * N_states
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state_average_weight_save(:) = state_average_weight(:)
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if (int(N,8)*2_8 > huge(1)) then
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print *, irp_here, ': integer too large'
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stop -1
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endif
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call create_selection_buffer(N, N*2, b)
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ASSERT (associated(b%det))
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ASSERT (associated(b%val))
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do pt2_stoch_istate=1,N_states
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state_average_weight(:) = 0.d0
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state_average_weight(pt2_stoch_istate) = 1.d0
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TOUCH state_average_weight pt2_stoch_istate selection_weight
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PROVIDE nproc pt2_F mo_two_e_integrals_in_map mo_one_e_integrals pt2_w
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PROVIDE pt2_u pt2_J pt2_R
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call new_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
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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_put_ivector
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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',pt2_e0_denominator,size(pt2_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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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) then
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stop 'Unable to put state_average_weight on ZMQ server'
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endif
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) then
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stop 'Unable to put selection_weight on ZMQ server'
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endif
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if (zmq_put_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) then
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stop 'Unable to put pt2_stoch_istate on ZMQ server'
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endif
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',(/threshold_generators/),1) == -1) then
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stop 'Unable to put threshold_generators on ZMQ server'
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endif
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integer, external :: add_task_to_taskserver
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character(300000) :: task
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integer :: j,k,ipos,ifirst
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ifirst=0
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ipos=0
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do i=1,N_det_generators
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if (pt2_F(i) > 1) then
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ipos += 1
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endif
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enddo
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call write_int(6,sum(pt2_F),'Number of tasks')
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call write_int(6,ipos,'Number of fragmented tasks')
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ipos=1
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do i= 1, N_det_generators
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do j=1,pt2_F(pt2_J(i))
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write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, pt2_J(i), N_in
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ipos += 30
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if (ipos > 300000-30) 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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if (ifirst == 0) then
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ifirst=1
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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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endif
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endif
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end do
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enddo
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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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integer, external :: zmq_set_running
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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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double precision :: mem_collector, mem, rss
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call resident_memory(rss)
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mem_collector = 8.d0 * & ! bytes
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( 1.d0*pt2_n_tasks_max & ! task_id, index
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+ 0.635d0*N_det_generators & ! f,d
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+ pt2_n_tasks_max*pt2_type_size(N_states) & ! pt2_data_task
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+ N_det_generators*pt2_type_size(N_states) & ! pt2_data_I
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+ 4.d0*(pt2_N_teeth+1) & ! S, S2, T2, T3
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+ 1.d0*(N_int*2.d0*N + N) & ! selection buffer
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+ 1.d0*(N_int*2.d0*N + N) & ! sort selection buffer
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) / 1024.d0**3
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integer :: nproc_target, ii
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nproc_target = nthreads_pt2
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ii = min(N_det, (elec_alpha_num*(mo_num-elec_alpha_num))**2)
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do
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mem = mem_collector + & !
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nproc_target * 8.d0 * & ! bytes
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( 0.5d0*pt2_n_tasks_max & ! task_id
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+ 64.d0*pt2_n_tasks_max & ! task
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+ pt2_type_size(N_states)*pt2_n_tasks_max*N_states & ! pt2, variance, overlap
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+ 1.d0*pt2_n_tasks_max & ! i_generator, subset
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+ 1.d0*(N_int*2.d0*ii+ ii) & ! selection buffer
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+ 1.d0*(N_int*2.d0*ii+ ii) & ! sort selection buffer
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+ 2.0d0*(ii) & ! preinteresting, interesting,
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! prefullinteresting, fullinteresting
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+ 2.0d0*(N_int*2*ii) & ! minilist, fullminilist
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+ 1.0d0*(N_states*mo_num*mo_num) & ! mat
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) / 1024.d0**3
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if (nproc_target == 0) then
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call check_mem(mem,irp_here)
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nproc_target = 1
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exit
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endif
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if (mem+rss < qp_max_mem) then
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exit
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endif
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nproc_target = nproc_target - 1
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enddo
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call write_int(6,nproc_target,'Number of threads for PT2')
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call write_double(6,mem,'Memory (Gb)')
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call omp_set_max_active_levels(1)
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print '(A)', '========== ======================= ===================== ===================== ==========='
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print '(A)', ' Samples Energy Variance Norm^2 Seconds'
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print '(A)', '========== ======================= ===================== ===================== ==========='
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PROVIDE global_selection_buffer
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!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc_target+1) &
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!$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 pt2_collector(zmq_socket_pull, E(pt2_stoch_istate),relative_error, pt2_data, pt2_data_err, b, N)
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pt2_data % rpt2(pt2_stoch_istate) = &
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pt2_data % pt2(pt2_stoch_istate)/(1.d0+pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate))
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!TODO : We should use here the correct formula for the error of X/Y
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pt2_data_err % rpt2(pt2_stoch_istate) = &
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pt2_data_err % pt2(pt2_stoch_istate)/(1.d0 + pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate))
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else
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call pt2_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, 'pt2')
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call omp_set_max_active_levels(8)
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print '(A)', '========== ======================= ===================== ===================== ==========='
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do k=1,N_states
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pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate)
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enddo
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SOFT_TOUCH pt2_overlap
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enddo
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FREE pt2_stoch_istate
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! Symmetrize overlap
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do j=2,N_states
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do i=1,j-1
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pt2_overlap(i,j) = 0.5d0 * (pt2_overlap(i,j) + pt2_overlap(j,i))
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pt2_overlap(j,i) = pt2_overlap(i,j)
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enddo
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enddo
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print *, 'Overlap of perturbed states:'
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do k=1,N_states
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print *, pt2_overlap(k,:)
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enddo
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print *, '-------'
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if (N_in > 0) then
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b%cur = min(N_in,b%cur)
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if (s2_eig) then
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call make_selection_buffer_s2(b)
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else
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call remove_duplicates_in_selection_buffer(b)
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endif
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call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0)
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endif
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call delete_selection_buffer(b)
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state_average_weight(:) = state_average_weight_save(:)
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TOUCH state_average_weight
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call update_pt2_and_variance_weights(pt2_data, N_states)
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endif
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end subroutine
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subroutine pt2_slave_inproc(i)
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implicit none
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integer, intent(in) :: i
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PROVIDE global_selection_buffer
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call run_pt2_slave(1,i,pt2_e0_denominator)
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subroutine provide_for_zmq_pt2
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PROVIDE psi_selectors_coef_transp_tc psi_det_sorted_tc psi_det_sorted_tc_order
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end
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subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_err, b, N_)
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use f77_zmq
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use selection_types
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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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type(pt2_type), intent(inout) :: pt2_data, pt2_data_err
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type(selection_buffer), intent(inout) :: b
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integer, intent(in) :: N_
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type(pt2_type), allocatable :: pt2_data_task(:)
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type(pt2_type), allocatable :: pt2_data_I(:)
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type(pt2_type), allocatable :: pt2_data_S(:)
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||||
type(pt2_type), allocatable :: pt2_data_S2(:)
|
||||
type(pt2_type) :: pt2_data_teeth
|
||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||
integer, external :: zmq_delete_tasks_async_send
|
||||
integer, external :: zmq_delete_tasks_async_recv
|
||||
integer, external :: zmq_abort
|
||||
integer, external :: pt2_find_sample_lr
|
||||
|
||||
PROVIDE pt2_stoch_istate
|
||||
|
||||
integer :: more, n, i, p, c, t, n_tasks, U
|
||||
integer, allocatable :: task_id(:)
|
||||
integer, allocatable :: index(:)
|
||||
|
||||
double precision :: v, x, x2, x3, avg, avg2, avg3(N_states), eqt, E0, v0, n0(N_states)
|
||||
double precision :: eqta(N_states)
|
||||
double precision :: time, time1, time0
|
||||
|
||||
integer, allocatable :: f(:)
|
||||
logical, allocatable :: d(:)
|
||||
logical :: do_exit, stop_now, sending
|
||||
logical, external :: qp_stop
|
||||
type(selection_buffer) :: b2
|
||||
|
||||
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_double, memory_of_int
|
||||
|
||||
sending =.False.
|
||||
|
||||
rss = memory_of_int(pt2_n_tasks_max*2+N_det_generators*2)
|
||||
rss += memory_of_double(N_states*N_det_generators)*3.d0
|
||||
rss += memory_of_double(N_states*pt2_n_tasks_max)*3.d0
|
||||
rss += memory_of_double(pt2_N_teeth+1)*4.d0
|
||||
call check_mem(rss,irp_here)
|
||||
|
||||
! If an allocation is added here, the estimate of the memory should also be
|
||||
! updated in ZMQ_pt2
|
||||
allocate(task_id(pt2_n_tasks_max), index(pt2_n_tasks_max), f(N_det_generators))
|
||||
allocate(d(N_det_generators+1))
|
||||
allocate(pt2_data_task(pt2_n_tasks_max))
|
||||
allocate(pt2_data_I(N_det_generators))
|
||||
allocate(pt2_data_S(pt2_N_teeth+1))
|
||||
allocate(pt2_data_S2(pt2_N_teeth+1))
|
||||
|
||||
|
||||
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
call create_selection_buffer(N_, N_*2, b2)
|
||||
|
||||
|
||||
pt2_data % pt2(pt2_stoch_istate) = -huge(1.)
|
||||
pt2_data_err % pt2(pt2_stoch_istate) = huge(1.)
|
||||
pt2_data % variance(pt2_stoch_istate) = huge(1.)
|
||||
pt2_data_err % variance(pt2_stoch_istate) = huge(1.)
|
||||
pt2_data % overlap(:,pt2_stoch_istate) = 0.d0
|
||||
pt2_data_err % overlap(:,pt2_stoch_istate) = huge(1.)
|
||||
n = 1
|
||||
t = 0
|
||||
U = 0
|
||||
do i=1,pt2_n_tasks_max
|
||||
call pt2_alloc(pt2_data_task(i),N_states)
|
||||
enddo
|
||||
do i=1,pt2_N_teeth+1
|
||||
call pt2_alloc(pt2_data_S(i),N_states)
|
||||
call pt2_alloc(pt2_data_S2(i),N_states)
|
||||
enddo
|
||||
do i=1,N_det_generators
|
||||
call pt2_alloc(pt2_data_I(i),N_states)
|
||||
enddo
|
||||
f(:) = pt2_F(:)
|
||||
d(:) = .false.
|
||||
n_tasks = 0
|
||||
E0 = E
|
||||
v0 = 0.d0
|
||||
n0(:) = 0.d0
|
||||
more = 1
|
||||
call wall_time(time0)
|
||||
time1 = time0
|
||||
|
||||
do_exit = .false.
|
||||
stop_now = .false.
|
||||
do while (n <= N_det_generators)
|
||||
if(f(pt2_J(n)) == 0) then
|
||||
d(pt2_J(n)) = .true.
|
||||
do while(d(U+1))
|
||||
U += 1
|
||||
end do
|
||||
|
||||
! Deterministic part
|
||||
do while(t <= pt2_N_teeth)
|
||||
if(U >= pt2_n_0(t+1)) then
|
||||
t=t+1
|
||||
E0 = 0.d0
|
||||
v0 = 0.d0
|
||||
n0(:) = 0.d0
|
||||
do i=pt2_n_0(t),1,-1
|
||||
E0 += pt2_data_I(i) % pt2(pt2_stoch_istate)
|
||||
v0 += pt2_data_I(i) % variance(pt2_stoch_istate)
|
||||
n0(:) += pt2_data_I(i) % overlap(:,pt2_stoch_istate)
|
||||
end do
|
||||
else
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
|
||||
! Add Stochastic part
|
||||
c = pt2_R(n)
|
||||
if(c > 0) then
|
||||
|
||||
call pt2_alloc(pt2_data_teeth,N_states)
|
||||
do p=pt2_N_teeth, 1, -1
|
||||
v = pt2_u_0 + pt2_W_T * (pt2_u(c) + dble(p-1))
|
||||
i = pt2_find_sample_lr(v, pt2_cW,pt2_n_0(p),pt2_n_0(p+1))
|
||||
v = pt2_W_T / pt2_w(i)
|
||||
call pt2_add ( pt2_data_teeth, v, pt2_data_I(i) )
|
||||
call pt2_add ( pt2_data_S(p), 1.d0, pt2_data_teeth )
|
||||
call pt2_add2( pt2_data_S2(p), 1.d0, pt2_data_teeth )
|
||||
enddo
|
||||
call pt2_dealloc(pt2_data_teeth)
|
||||
|
||||
avg = E0 + pt2_data_S(t) % pt2(pt2_stoch_istate) / dble(c)
|
||||
avg2 = v0 + pt2_data_S(t) % variance(pt2_stoch_istate) / dble(c)
|
||||
avg3(:) = n0(:) + pt2_data_S(t) % overlap(:,pt2_stoch_istate) / dble(c)
|
||||
if ((avg /= 0.d0) .or. (n == N_det_generators) ) then
|
||||
do_exit = .true.
|
||||
endif
|
||||
if (qp_stop()) then
|
||||
stop_now = .True.
|
||||
endif
|
||||
pt2_data % pt2(pt2_stoch_istate) = avg
|
||||
pt2_data % variance(pt2_stoch_istate) = avg2
|
||||
pt2_data % overlap(:,pt2_stoch_istate) = avg3(:)
|
||||
call wall_time(time)
|
||||
! 1/(N-1.5) : see Brugger, The American Statistician (23) 4 p. 32 (1969)
|
||||
if(c > 2) then
|
||||
eqt = dabs((pt2_data_S2(t) % pt2(pt2_stoch_istate) / c) - (pt2_data_S(t) % pt2(pt2_stoch_istate)/c)**2) ! dabs for numerical stability
|
||||
eqt = sqrt(eqt / (dble(c) - 1.5d0))
|
||||
pt2_data_err % pt2(pt2_stoch_istate) = eqt
|
||||
|
||||
eqt = dabs((pt2_data_S2(t) % variance(pt2_stoch_istate) / c) - (pt2_data_S(t) % variance(pt2_stoch_istate)/c)**2) ! dabs for numerical stability
|
||||
eqt = sqrt(eqt / (dble(c) - 1.5d0))
|
||||
pt2_data_err % variance(pt2_stoch_istate) = eqt
|
||||
|
||||
eqta(:) = dabs((pt2_data_S2(t) % overlap(:,pt2_stoch_istate) / c) - (pt2_data_S(t) % overlap(:,pt2_stoch_istate)/c)**2) ! dabs for numerical stability
|
||||
eqta(:) = sqrt(eqta(:) / (dble(c) - 1.5d0))
|
||||
pt2_data_err % overlap(:,pt2_stoch_istate) = eqta(:)
|
||||
|
||||
|
||||
if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then
|
||||
time1 = time
|
||||
print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.4)', c, &
|
||||
pt2_data % pt2(pt2_stoch_istate) +E, &
|
||||
pt2_data_err % pt2(pt2_stoch_istate), &
|
||||
pt2_data % variance(pt2_stoch_istate), &
|
||||
pt2_data_err % variance(pt2_stoch_istate), &
|
||||
pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate), &
|
||||
pt2_data_err % overlap(pt2_stoch_istate,pt2_stoch_istate), &
|
||||
time-time0
|
||||
if (stop_now .or. ( &
|
||||
(do_exit .and. (dabs(pt2_data_err % pt2(pt2_stoch_istate)) / &
|
||||
(1.d-20 + dabs(pt2_data % pt2(pt2_stoch_istate)) ) <= relative_error))) ) then
|
||||
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
|
||||
call sleep(10)
|
||||
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
|
||||
print *, irp_here, ': Error in sending abort signal (2)'
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
end if
|
||||
n += 1
|
||||
else if(more == 0) then
|
||||
exit
|
||||
else
|
||||
call pull_pt2_results(zmq_socket_pull, index, pt2_data_task, task_id, n_tasks, b2)
|
||||
if(n_tasks > pt2_n_tasks_max)then
|
||||
print*,'PB !!!'
|
||||
print*,'If you see this, send a bug report with the following content'
|
||||
print*,irp_here
|
||||
print*,'n_tasks,pt2_n_tasks_max = ',n_tasks,pt2_n_tasks_max
|
||||
stop -1
|
||||
endif
|
||||
if (zmq_delete_tasks_async_send(zmq_to_qp_run_socket,task_id,n_tasks,sending) == -1) then
|
||||
stop 'PT2: Unable to delete tasks (send)'
|
||||
endif
|
||||
do i=1,n_tasks
|
||||
if(index(i).gt.size(pt2_data_I,1).or.index(i).lt.1)then
|
||||
print*,'PB !!!'
|
||||
print*,'If you see this, send a bug report with the following content'
|
||||
print*,irp_here
|
||||
print*,'i,index(i),size(pt2_data_I,1) = ',i,index(i),size(pt2_data_I,1)
|
||||
stop -1
|
||||
endif
|
||||
call pt2_add(pt2_data_I(index(i)),1.d0,pt2_data_task(i))
|
||||
f(index(i)) -= 1
|
||||
end do
|
||||
do i=1, b2%cur
|
||||
! We assume the pulled buffer is sorted
|
||||
if (b2%val(i) > b%mini) exit
|
||||
call add_to_selection_buffer(b, b2%det(1,1,i), b2%val(i))
|
||||
end do
|
||||
if (zmq_delete_tasks_async_recv(zmq_to_qp_run_socket,more,sending) == -1) then
|
||||
stop 'PT2: Unable to delete tasks (recv)'
|
||||
endif
|
||||
end if
|
||||
end do
|
||||
do i=1,N_det_generators
|
||||
call pt2_dealloc(pt2_data_I(i))
|
||||
enddo
|
||||
do i=1,pt2_N_teeth+1
|
||||
call pt2_dealloc(pt2_data_S(i))
|
||||
call pt2_dealloc(pt2_data_S2(i))
|
||||
enddo
|
||||
do i=1,pt2_n_tasks_max
|
||||
call pt2_dealloc(pt2_data_task(i))
|
||||
enddo
|
||||
!print *, 'deleting b2'
|
||||
call delete_selection_buffer(b2)
|
||||
!print *, 'sorting b'
|
||||
call sort_selection_buffer(b)
|
||||
!print *, 'done'
|
||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
|
||||
end subroutine
|
||||
|
||||
|
||||
integer function pt2_find_sample(v, w)
|
||||
implicit none
|
||||
double precision, intent(in) :: v, w(0:N_det_generators)
|
||||
integer, external :: pt2_find_sample_lr
|
||||
|
||||
pt2_find_sample = pt2_find_sample_lr(v, w, 0, N_det_generators)
|
||||
end function
|
||||
|
||||
|
||||
integer function pt2_find_sample_lr(v, w, l_in, r_in)
|
||||
implicit none
|
||||
double precision, intent(in) :: v, w(0:N_det_generators)
|
||||
integer, intent(in) :: l_in,r_in
|
||||
integer :: i,l,r
|
||||
|
||||
l=l_in
|
||||
r=r_in
|
||||
|
||||
do while(r-l > 1)
|
||||
i = shiftr(r+l,1)
|
||||
if(w(i) < v) then
|
||||
l = i
|
||||
else
|
||||
r = i
|
||||
end if
|
||||
end do
|
||||
i = r
|
||||
do r=i+1,N_det_generators
|
||||
if (w(r) /= w(i)) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
pt2_find_sample_lr = r-1
|
||||
end function
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, pt2_n_tasks ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of parallel tasks for the Monte Carlo
|
||||
END_DOC
|
||||
pt2_n_tasks = N_det_generators
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER[ double precision, pt2_u, (N_det_generators)]
|
||||
implicit none
|
||||
integer, allocatable :: seed(:)
|
||||
integer :: m,i
|
||||
call random_seed(size=m)
|
||||
allocate(seed(m))
|
||||
do i=1,m
|
||||
seed(i) = i
|
||||
enddo
|
||||
call random_seed(put=seed)
|
||||
deallocate(seed)
|
||||
|
||||
call RANDOM_NUMBER(pt2_u)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER[ integer, pt2_J, (N_det_generators)]
|
||||
&BEGIN_PROVIDER[ integer, pt2_R, (N_det_generators)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! pt2_J contains the list of generators after ordering them according to the
|
||||
! Monte Carlo sampling.
|
||||
!
|
||||
! pt2_R(i) is the number of combs drawn when determinant i is computed.
|
||||
END_DOC
|
||||
integer :: N_c, N_j
|
||||
integer :: U, t, i
|
||||
double precision :: v
|
||||
integer, external :: pt2_find_sample_lr
|
||||
|
||||
logical, allocatable :: pt2_d(:)
|
||||
integer :: m,l,r,k
|
||||
integer :: ncache
|
||||
integer, allocatable :: ii(:,:)
|
||||
double precision :: dt
|
||||
|
||||
ncache = min(N_det_generators,10000)
|
||||
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_double, memory_of_int
|
||||
rss = memory_of_int(ncache)*dble(pt2_N_teeth) + memory_of_int(N_det_generators)
|
||||
call check_mem(rss,irp_here)
|
||||
|
||||
allocate(ii(pt2_N_teeth,ncache),pt2_d(N_det_generators))
|
||||
|
||||
pt2_R(:) = 0
|
||||
pt2_d(:) = .false.
|
||||
N_c = 0
|
||||
N_j = pt2_n_0(1)
|
||||
do i=1,N_j
|
||||
pt2_d(i) = .true.
|
||||
pt2_J(i) = i
|
||||
end do
|
||||
|
||||
U = 0
|
||||
do while(N_j < pt2_n_tasks)
|
||||
|
||||
if (N_c+ncache > N_det_generators) then
|
||||
ncache = N_det_generators - N_c
|
||||
endif
|
||||
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(dt,v,t,k)
|
||||
do k=1, ncache
|
||||
dt = pt2_u_0
|
||||
do t=1, pt2_N_teeth
|
||||
v = dt + pt2_W_T *pt2_u(N_c+k)
|
||||
dt = dt + pt2_W_T
|
||||
ii(t,k) = pt2_find_sample_lr(v, pt2_cW,pt2_n_0(t),pt2_n_0(t+1))
|
||||
end do
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
do k=1,ncache
|
||||
!ADD_COMB
|
||||
N_c = N_c+1
|
||||
do t=1, pt2_N_teeth
|
||||
i = ii(t,k)
|
||||
if(.not. pt2_d(i)) then
|
||||
N_j += 1
|
||||
pt2_J(N_j) = i
|
||||
pt2_d(i) = .true.
|
||||
end if
|
||||
end do
|
||||
|
||||
pt2_R(N_j) = N_c
|
||||
|
||||
!FILL_TOOTH
|
||||
do while(U < N_det_generators)
|
||||
U += 1
|
||||
if(.not. pt2_d(U)) then
|
||||
N_j += 1
|
||||
pt2_J(N_j) = U
|
||||
pt2_d(U) = .true.
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
if (N_j >= pt2_n_tasks) exit
|
||||
end do
|
||||
enddo
|
||||
|
||||
if(N_det_generators > 1) then
|
||||
pt2_R(N_det_generators-1) = 0
|
||||
pt2_R(N_det_generators) = N_c
|
||||
end if
|
||||
|
||||
deallocate(ii,pt2_d)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, pt2_w, (N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ double precision, pt2_cW, (0:N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ double precision, pt2_W_T ]
|
||||
&BEGIN_PROVIDER [ double precision, pt2_u_0 ]
|
||||
&BEGIN_PROVIDER [ integer, pt2_n_0, (pt2_N_teeth+1) ]
|
||||
implicit none
|
||||
integer :: i, t
|
||||
double precision, allocatable :: tilde_w(:), tilde_cW(:)
|
||||
double precision :: r, tooth_width
|
||||
integer, external :: pt2_find_sample
|
||||
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_double, memory_of_int
|
||||
rss = memory_of_double(2*N_det_generators+1)
|
||||
call check_mem(rss,irp_here)
|
||||
|
||||
if (N_det_generators == 1) then
|
||||
|
||||
pt2_w(1) = 1.d0
|
||||
pt2_cw(1) = 1.d0
|
||||
pt2_u_0 = 1.d0
|
||||
pt2_W_T = 0.d0
|
||||
pt2_n_0(1) = 0
|
||||
pt2_n_0(2) = 1
|
||||
|
||||
else
|
||||
|
||||
allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
|
||||
|
||||
tilde_cW(0) = 0d0
|
||||
|
||||
do i=1,N_det_generators
|
||||
tilde_w(i) = psi_coef_sorted_tc_gen(i,pt2_stoch_istate)**2 !+ 1.d-20
|
||||
enddo
|
||||
|
||||
double precision :: norm2
|
||||
norm2 = 0.d0
|
||||
do i=N_det_generators,1,-1
|
||||
norm2 += tilde_w(i)
|
||||
enddo
|
||||
|
||||
tilde_w(:) = tilde_w(:) / norm2
|
||||
|
||||
tilde_cW(0) = -1.d0
|
||||
do i=1,N_det_generators
|
||||
tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
|
||||
enddo
|
||||
tilde_cW(:) = tilde_cW(:) + 1.d0
|
||||
|
||||
pt2_n_0(1) = 0
|
||||
do
|
||||
pt2_u_0 = tilde_cW(pt2_n_0(1))
|
||||
r = tilde_cW(pt2_n_0(1) + pt2_minDetInFirstTeeth)
|
||||
pt2_W_T = (1d0 - pt2_u_0) / dble(pt2_N_teeth)
|
||||
if(pt2_W_T >= r - pt2_u_0) then
|
||||
exit
|
||||
end if
|
||||
pt2_n_0(1) += 1
|
||||
if(N_det_generators - pt2_n_0(1) < pt2_minDetInFirstTeeth * pt2_N_teeth) then
|
||||
print *, "teeth building failed"
|
||||
stop -1
|
||||
end if
|
||||
end do
|
||||
|
||||
do t=2, pt2_N_teeth
|
||||
r = pt2_u_0 + pt2_W_T * dble(t-1)
|
||||
pt2_n_0(t) = pt2_find_sample(r, tilde_cW)
|
||||
end do
|
||||
pt2_n_0(pt2_N_teeth+1) = N_det_generators
|
||||
|
||||
pt2_w(:pt2_n_0(1)) = tilde_w(:pt2_n_0(1))
|
||||
do t=1, pt2_N_teeth
|
||||
tooth_width = tilde_cW(pt2_n_0(t+1)) - tilde_cW(pt2_n_0(t))
|
||||
if (tooth_width == 0.d0) then
|
||||
tooth_width = sum(tilde_w(pt2_n_0(t):pt2_n_0(t+1)))
|
||||
endif
|
||||
ASSERT(tooth_width > 0.d0)
|
||||
do i=pt2_n_0(t)+1, pt2_n_0(t+1)
|
||||
pt2_w(i) = tilde_w(i) * pt2_W_T / tooth_width
|
||||
end do
|
||||
end do
|
||||
|
||||
pt2_cW(0) = 0d0
|
||||
do i=1,N_det_generators
|
||||
pt2_cW(i) = pt2_cW(i-1) + pt2_w(i)
|
||||
end do
|
||||
pt2_n_0(pt2_N_teeth+1) = N_det_generators
|
||||
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
@ -62,7 +62,7 @@ subroutine run_stochastic_cipsi
|
||||
|
||||
! if (N_det > N_det_max) then
|
||||
! psi_det(1:N_int,1:2,1:N_det) = psi_det_generators(1:N_int,1:2,1:N_det)
|
||||
! psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states)
|
||||
! psi_coef(1:N_det,1:N_states) = psi_coef_sorted_gen(1:N_det,1:N_states)
|
||||
! N_det = N_det_max
|
||||
! soft_touch N_det psi_det psi_coef
|
||||
! if (s2_eig) then
|
||||
|
@ -1,3 +1,4 @@
|
||||
generators_full_tc
|
||||
json
|
||||
tc_bi_ortho
|
||||
davidson_undressed
|
||||
|
@ -40,7 +40,7 @@ END_PROVIDER
|
||||
enddo
|
||||
do k=1,N_states
|
||||
do i=1,N_det_selectors
|
||||
psi_selectors_coef(i,k) = psi_coef_sorted_tc_gen(i,k)
|
||||
psi_selectors_coef(i,k) = psi_coef_sorted_gen(i,k)
|
||||
psi_selectors_coef_tc(i,1,k) = psi_l_coef_sorted_bi_ortho(i,k)
|
||||
psi_selectors_coef_tc(i,2,k) = psi_r_coef_sorted_bi_ortho(i,k)
|
||||
enddo
|
||||
|
@ -1,3 +1,4 @@
|
||||
cipsi_utils
|
||||
json
|
||||
perturbation
|
||||
zmq
|
||||
|
@ -1,923 +1,3 @@
|
||||
BEGIN_PROVIDER [ integer, pt2_stoch_istate ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! State for stochatsic PT2
|
||||
END_DOC
|
||||
pt2_stoch_istate = 1
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, pt2_F, (N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ integer, pt2_n_tasks_max ]
|
||||
implicit none
|
||||
logical, external :: testTeethBuilding
|
||||
integer :: i,j
|
||||
pt2_n_tasks_max = elec_alpha_num*elec_alpha_num + elec_alpha_num*elec_beta_num - n_core_orb*2
|
||||
pt2_n_tasks_max = min(pt2_n_tasks_max,1+N_det_generators/10000)
|
||||
call write_int(6,pt2_n_tasks_max,'pt2_n_tasks_max')
|
||||
|
||||
pt2_F(:) = max(int(sqrt(float(pt2_n_tasks_max))),1)
|
||||
do i=1,pt2_n_0(1+pt2_N_teeth/4)
|
||||
pt2_F(i) = pt2_n_tasks_max*pt2_min_parallel_tasks
|
||||
enddo
|
||||
do i=1+pt2_n_0(pt2_N_teeth-pt2_N_teeth/4), pt2_n_0(pt2_N_teeth-pt2_N_teeth/10)
|
||||
pt2_F(i) = pt2_min_parallel_tasks
|
||||
enddo
|
||||
do i=1+pt2_n_0(pt2_N_teeth-pt2_N_teeth/10), N_det_generators
|
||||
pt2_F(i) = 1
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, pt2_N_teeth ]
|
||||
&BEGIN_PROVIDER [ integer, pt2_minDetInFirstTeeth ]
|
||||
implicit none
|
||||
logical, external :: testTeethBuilding
|
||||
|
||||
if(N_det_generators < 1024) then
|
||||
pt2_minDetInFirstTeeth = 1
|
||||
pt2_N_teeth = 1
|
||||
else
|
||||
pt2_minDetInFirstTeeth = min(5, N_det_generators)
|
||||
do pt2_N_teeth=100,2,-1
|
||||
if(testTeethBuilding(pt2_minDetInFirstTeeth, pt2_N_teeth)) exit
|
||||
end do
|
||||
end if
|
||||
call write_int(6,pt2_N_teeth,'Number of comb teeth')
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
logical function testTeethBuilding(minF, N)
|
||||
implicit none
|
||||
integer, intent(in) :: minF, N
|
||||
integer :: n0, i
|
||||
double precision :: u0, Wt, r
|
||||
|
||||
double precision, allocatable :: tilde_w(:), tilde_cW(:)
|
||||
integer, external :: dress_find_sample
|
||||
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_double, memory_of_int
|
||||
|
||||
rss = memory_of_double(2*N_det_generators+1)
|
||||
call check_mem(rss,irp_here)
|
||||
|
||||
allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
|
||||
|
||||
double precision :: norm2
|
||||
norm2 = 0.d0
|
||||
do i=N_det_generators,1,-1
|
||||
tilde_w(i) = psi_coef_sorted_gen(i,pt2_stoch_istate) * &
|
||||
psi_coef_sorted_gen(i,pt2_stoch_istate)
|
||||
norm2 = norm2 + tilde_w(i)
|
||||
enddo
|
||||
|
||||
f = 1.d0/norm2
|
||||
tilde_w(:) = tilde_w(:) * f
|
||||
|
||||
tilde_cW(0) = -1.d0
|
||||
do i=1,N_det_generators
|
||||
tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
|
||||
enddo
|
||||
tilde_cW(:) = tilde_cW(:) + 1.d0
|
||||
deallocate(tilde_w)
|
||||
|
||||
n0 = 0
|
||||
testTeethBuilding = .false.
|
||||
double precision :: f
|
||||
integer :: minFN
|
||||
minFN = N_det_generators - minF * N
|
||||
f = 1.d0/dble(N)
|
||||
do
|
||||
u0 = tilde_cW(n0)
|
||||
r = tilde_cW(n0 + minF)
|
||||
Wt = (1d0 - u0) * f
|
||||
if (dabs(Wt) <= 1.d-3) then
|
||||
exit
|
||||
endif
|
||||
if(Wt >= r - u0) then
|
||||
testTeethBuilding = .true.
|
||||
exit
|
||||
end if
|
||||
n0 += 1
|
||||
if(n0 > minFN) then
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
deallocate(tilde_cW)
|
||||
|
||||
end function
|
||||
|
||||
|
||||
|
||||
subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
|
||||
use f77_zmq
|
||||
use selection_types
|
||||
|
||||
implicit none
|
||||
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
|
||||
integer, intent(in) :: N_in
|
||||
double precision, intent(in) :: relative_error, E(N_states)
|
||||
type(pt2_type), intent(inout) :: pt2_data, pt2_data_err
|
||||
!
|
||||
integer :: i, N
|
||||
|
||||
double precision :: state_average_weight_save(N_states), w(N_states,4)
|
||||
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
||||
type(selection_buffer) :: b
|
||||
|
||||
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
|
||||
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
|
||||
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
||||
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted
|
||||
PROVIDE psi_det_hii selection_weight pseudo_sym
|
||||
PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
|
||||
PROVIDE excitation_beta_max excitation_alpha_max excitation_max
|
||||
|
||||
if (h0_type == 'CFG') then
|
||||
PROVIDE psi_configuration_hii det_to_configuration
|
||||
endif
|
||||
|
||||
if (N_det <= max(4,N_states) .or. pt2_N_teeth < 2) then
|
||||
call ZMQ_selection(N_in, pt2_data)
|
||||
else
|
||||
|
||||
N = max(N_in,1) * N_states
|
||||
state_average_weight_save(:) = state_average_weight(:)
|
||||
if (int(N,8)*2_8 > huge(1)) then
|
||||
print *, irp_here, ': integer too large'
|
||||
stop -1
|
||||
endif
|
||||
call create_selection_buffer(N, N*2, b)
|
||||
ASSERT (associated(b%det))
|
||||
ASSERT (associated(b%val))
|
||||
|
||||
do pt2_stoch_istate=1,N_states
|
||||
state_average_weight(:) = 0.d0
|
||||
state_average_weight(pt2_stoch_istate) = 1.d0
|
||||
TOUCH state_average_weight pt2_stoch_istate selection_weight
|
||||
|
||||
PROVIDE nproc pt2_F mo_two_e_integrals_in_map mo_one_e_integrals pt2_w
|
||||
PROVIDE psi_selectors pt2_u pt2_J pt2_R
|
||||
call new_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
|
||||
|
||||
integer, external :: zmq_put_psi
|
||||
integer, external :: zmq_put_N_det_generators
|
||||
integer, external :: zmq_put_N_det_selectors
|
||||
integer, external :: zmq_put_dvector
|
||||
integer, external :: zmq_put_ivector
|
||||
if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
|
||||
stop 'Unable to put psi on ZMQ server'
|
||||
endif
|
||||
if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
|
||||
stop 'Unable to put N_det_generators on ZMQ server'
|
||||
endif
|
||||
if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
|
||||
stop 'Unable to put N_det_selectors on ZMQ server'
|
||||
endif
|
||||
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator)) == -1) then
|
||||
stop 'Unable to put energy on ZMQ server'
|
||||
endif
|
||||
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) then
|
||||
stop 'Unable to put state_average_weight on ZMQ server'
|
||||
endif
|
||||
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) then
|
||||
stop 'Unable to put selection_weight on ZMQ server'
|
||||
endif
|
||||
if (zmq_put_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) then
|
||||
stop 'Unable to put pt2_stoch_istate on ZMQ server'
|
||||
endif
|
||||
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',(/threshold_generators/),1) == -1) then
|
||||
stop 'Unable to put threshold_generators on ZMQ server'
|
||||
endif
|
||||
|
||||
|
||||
integer, external :: add_task_to_taskserver
|
||||
character(300000) :: task
|
||||
|
||||
integer :: j,k,ipos,ifirst
|
||||
ifirst=0
|
||||
|
||||
ipos=0
|
||||
do i=1,N_det_generators
|
||||
if (pt2_F(i) > 1) then
|
||||
ipos += 1
|
||||
endif
|
||||
enddo
|
||||
call write_int(6,sum(pt2_F),'Number of tasks')
|
||||
call write_int(6,ipos,'Number of fragmented tasks')
|
||||
|
||||
ipos=1
|
||||
do i= 1, N_det_generators
|
||||
do j=1,pt2_F(pt2_J(i))
|
||||
write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, pt2_J(i), N_in
|
||||
ipos += 30
|
||||
if (ipos > 300000-30) then
|
||||
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
|
||||
stop 'Unable to add task to task server'
|
||||
endif
|
||||
ipos=1
|
||||
if (ifirst == 0) then
|
||||
ifirst=1
|
||||
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
|
||||
print *, irp_here, ': Failed in zmq_set_running'
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
end do
|
||||
enddo
|
||||
if (ipos > 1) then
|
||||
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
|
||||
stop 'Unable to add task to task server'
|
||||
endif
|
||||
endif
|
||||
|
||||
integer, external :: zmq_set_running
|
||||
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
|
||||
print *, irp_here, ': Failed in zmq_set_running'
|
||||
endif
|
||||
|
||||
|
||||
double precision :: mem_collector, mem, rss
|
||||
|
||||
call resident_memory(rss)
|
||||
|
||||
mem_collector = 8.d0 * & ! bytes
|
||||
( 1.d0*pt2_n_tasks_max & ! task_id, index
|
||||
+ 0.635d0*N_det_generators & ! f,d
|
||||
+ pt2_n_tasks_max*pt2_type_size(N_states) & ! pt2_data_task
|
||||
+ N_det_generators*pt2_type_size(N_states) & ! pt2_data_I
|
||||
+ 4.d0*(pt2_N_teeth+1) & ! S, S2, T2, T3
|
||||
+ 1.d0*(N_int*2.d0*N + N) & ! selection buffer
|
||||
+ 1.d0*(N_int*2.d0*N + N) & ! sort selection buffer
|
||||
) / 1024.d0**3
|
||||
|
||||
integer :: nproc_target, ii
|
||||
nproc_target = nthreads_pt2
|
||||
ii = min(N_det, (elec_alpha_num*(mo_num-elec_alpha_num))**2)
|
||||
|
||||
do
|
||||
mem = mem_collector + & !
|
||||
nproc_target * 8.d0 * & ! bytes
|
||||
( 0.5d0*pt2_n_tasks_max & ! task_id
|
||||
+ 64.d0*pt2_n_tasks_max & ! task
|
||||
+ pt2_type_size(N_states)*pt2_n_tasks_max*N_states & ! pt2, variance, overlap
|
||||
+ 1.d0*pt2_n_tasks_max & ! i_generator, subset
|
||||
+ 1.d0*(N_int*2.d0*ii+ ii) & ! selection buffer
|
||||
+ 1.d0*(N_int*2.d0*ii+ ii) & ! sort selection buffer
|
||||
+ 2.0d0*(ii) & ! preinteresting, interesting,
|
||||
! prefullinteresting, fullinteresting
|
||||
+ 2.0d0*(N_int*2*ii) & ! minilist, fullminilist
|
||||
+ 1.0d0*(N_states*mo_num*mo_num) & ! mat
|
||||
) / 1024.d0**3
|
||||
|
||||
if (nproc_target == 0) then
|
||||
call check_mem(mem,irp_here)
|
||||
nproc_target = 1
|
||||
exit
|
||||
endif
|
||||
|
||||
if (mem+rss < qp_max_mem) then
|
||||
exit
|
||||
endif
|
||||
|
||||
nproc_target = nproc_target - 1
|
||||
|
||||
enddo
|
||||
call write_int(6,nproc_target,'Number of threads for PT2')
|
||||
call write_double(6,mem,'Memory (Gb)')
|
||||
|
||||
call set_multiple_levels_omp(.False.)
|
||||
|
||||
|
||||
print '(A)', '========== ==================== ================ ================ ================ ============= ==========='
|
||||
print '(A)', ' Samples Energy PT2 Variance Norm^2 Convergence Seconds'
|
||||
print '(A)', '========== ==================== ================ ================ ================ ============= ==========='
|
||||
|
||||
PROVIDE global_selection_buffer
|
||||
|
||||
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc_target+1) &
|
||||
!$OMP PRIVATE(i)
|
||||
i = omp_get_thread_num()
|
||||
if (i==0) then
|
||||
|
||||
call pt2_collector(zmq_socket_pull, E(pt2_stoch_istate),relative_error, pt2_data, pt2_data_err, b, N)
|
||||
pt2_data % rpt2(pt2_stoch_istate) = &
|
||||
pt2_data % pt2(pt2_stoch_istate)/(1.d0+pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate))
|
||||
|
||||
!TODO : We should use here the correct formula for the error of X/Y
|
||||
pt2_data_err % rpt2(pt2_stoch_istate) = &
|
||||
pt2_data_err % pt2(pt2_stoch_istate)/(1.d0 + pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate))
|
||||
|
||||
else
|
||||
call pt2_slave_inproc(i)
|
||||
endif
|
||||
!$OMP END PARALLEL
|
||||
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
|
||||
call set_multiple_levels_omp(.True.)
|
||||
|
||||
print '(A)', '========== ==================== ================ ================ ================ ============= ==========='
|
||||
|
||||
|
||||
do k=1,N_states
|
||||
pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate)
|
||||
enddo
|
||||
SOFT_TOUCH pt2_overlap
|
||||
|
||||
enddo
|
||||
FREE pt2_stoch_istate
|
||||
|
||||
! Symmetrize overlap
|
||||
do j=2,N_states
|
||||
do i=1,j-1
|
||||
pt2_overlap(i,j) = 0.5d0 * (pt2_overlap(i,j) + pt2_overlap(j,i))
|
||||
pt2_overlap(j,i) = pt2_overlap(i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
print *, 'Overlap of perturbed states:'
|
||||
do k=1,N_states
|
||||
print *, pt2_overlap(k,:)
|
||||
enddo
|
||||
print *, '-------'
|
||||
|
||||
if (N_in > 0) then
|
||||
b%cur = min(N_in,b%cur)
|
||||
if (s2_eig) then
|
||||
call make_selection_buffer_s2(b)
|
||||
else
|
||||
call remove_duplicates_in_selection_buffer(b)
|
||||
endif
|
||||
call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0)
|
||||
endif
|
||||
call delete_selection_buffer(b)
|
||||
|
||||
state_average_weight(:) = state_average_weight_save(:)
|
||||
TOUCH state_average_weight
|
||||
call update_pt2_and_variance_weights(pt2_data, N_states)
|
||||
endif
|
||||
|
||||
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine pt2_slave_inproc(i)
|
||||
implicit none
|
||||
integer, intent(in) :: i
|
||||
|
||||
PROVIDE global_selection_buffer
|
||||
call run_pt2_slave(1,i,pt2_e0_denominator)
|
||||
subroutine provide_for_zmq_pt2
|
||||
PROVIDE psi_selectors_coef_transp psi_det_sorted psi_det_sorted_order
|
||||
end
|
||||
|
||||
|
||||
subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_err, b, N_)
|
||||
use f77_zmq
|
||||
use selection_types
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||
double precision, intent(in) :: relative_error, E
|
||||
type(pt2_type), intent(inout) :: pt2_data, pt2_data_err
|
||||
type(selection_buffer), intent(inout) :: b
|
||||
integer, intent(in) :: N_
|
||||
|
||||
type(pt2_type), allocatable :: pt2_data_task(:)
|
||||
type(pt2_type), allocatable :: pt2_data_I(:)
|
||||
type(pt2_type), allocatable :: pt2_data_S(:)
|
||||
type(pt2_type), allocatable :: pt2_data_S2(:)
|
||||
type(pt2_type) :: pt2_data_teeth
|
||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||
integer, external :: zmq_delete_tasks_async_send
|
||||
integer, external :: zmq_delete_tasks_async_recv
|
||||
integer, external :: zmq_abort
|
||||
integer, external :: pt2_find_sample_lr
|
||||
|
||||
PROVIDE pt2_stoch_istate
|
||||
|
||||
integer :: more, n, i, p, c, t, n_tasks, U
|
||||
integer, allocatable :: task_id(:)
|
||||
integer, allocatable :: index(:)
|
||||
|
||||
double precision :: v, x, x2, x3, avg, avg2, avg3(N_states), eqt, E0, v0, n0(N_states)
|
||||
double precision :: eqta(N_states)
|
||||
double precision :: time, time1, time0
|
||||
|
||||
integer, allocatable :: f(:)
|
||||
logical, allocatable :: d(:)
|
||||
logical :: do_exit, stop_now, sending
|
||||
logical, external :: qp_stop
|
||||
type(selection_buffer) :: b2
|
||||
|
||||
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_double, memory_of_int
|
||||
|
||||
character(len=20) :: format_str1, str_error1, format_str2, str_error2
|
||||
character(len=20) :: format_str3, str_error3, format_str4, str_error4
|
||||
character(len=20) :: format_value1, format_value2, format_value3, format_value4
|
||||
character(len=20) :: str_value1, str_value2, str_value3, str_value4
|
||||
character(len=20) :: str_conv
|
||||
double precision :: value1, value2, value3, value4
|
||||
double precision :: error1, error2, error3, error4
|
||||
integer :: size1,size2,size3,size4
|
||||
|
||||
double precision :: conv_crit
|
||||
|
||||
sending =.False.
|
||||
|
||||
rss = memory_of_int(pt2_n_tasks_max*2+N_det_generators*2)
|
||||
rss += memory_of_double(N_states*N_det_generators)*3.d0
|
||||
rss += memory_of_double(N_states*pt2_n_tasks_max)*3.d0
|
||||
rss += memory_of_double(pt2_N_teeth+1)*4.d0
|
||||
call check_mem(rss,irp_here)
|
||||
|
||||
! If an allocation is added here, the estimate of the memory should also be
|
||||
! updated in ZMQ_pt2
|
||||
allocate(task_id(pt2_n_tasks_max), index(pt2_n_tasks_max), f(N_det_generators))
|
||||
allocate(d(N_det_generators+1))
|
||||
allocate(pt2_data_task(pt2_n_tasks_max))
|
||||
allocate(pt2_data_I(N_det_generators))
|
||||
allocate(pt2_data_S(pt2_N_teeth+1))
|
||||
allocate(pt2_data_S2(pt2_N_teeth+1))
|
||||
|
||||
|
||||
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
call create_selection_buffer(N_, N_*2, b2)
|
||||
|
||||
|
||||
pt2_data % pt2(pt2_stoch_istate) = -huge(1.)
|
||||
pt2_data_err % pt2(pt2_stoch_istate) = huge(1.)
|
||||
pt2_data % variance(pt2_stoch_istate) = huge(1.)
|
||||
pt2_data_err % variance(pt2_stoch_istate) = huge(1.)
|
||||
pt2_data % overlap(:,pt2_stoch_istate) = 0.d0
|
||||
pt2_data_err % overlap(:,pt2_stoch_istate) = huge(1.)
|
||||
n = 1
|
||||
t = 0
|
||||
U = 0
|
||||
do i=1,pt2_n_tasks_max
|
||||
call pt2_alloc(pt2_data_task(i),N_states)
|
||||
enddo
|
||||
do i=1,pt2_N_teeth+1
|
||||
call pt2_alloc(pt2_data_S(i),N_states)
|
||||
call pt2_alloc(pt2_data_S2(i),N_states)
|
||||
enddo
|
||||
do i=1,N_det_generators
|
||||
call pt2_alloc(pt2_data_I(i),N_states)
|
||||
enddo
|
||||
f(:) = pt2_F(:)
|
||||
d(:) = .false.
|
||||
n_tasks = 0
|
||||
E0 = E
|
||||
v0 = 0.d0
|
||||
n0(:) = 0.d0
|
||||
more = 1
|
||||
call wall_time(time0)
|
||||
time1 = time0
|
||||
|
||||
do_exit = .false.
|
||||
stop_now = .false.
|
||||
do while (n <= N_det_generators)
|
||||
if(f(pt2_J(n)) == 0) then
|
||||
d(pt2_J(n)) = .true.
|
||||
do while(d(U+1))
|
||||
U += 1
|
||||
end do
|
||||
|
||||
! Deterministic part
|
||||
do while(t <= pt2_N_teeth)
|
||||
if(U >= pt2_n_0(t+1)) then
|
||||
t=t+1
|
||||
E0 = 0.d0
|
||||
v0 = 0.d0
|
||||
n0(:) = 0.d0
|
||||
do i=pt2_n_0(t),1,-1
|
||||
E0 += pt2_data_I(i) % pt2(pt2_stoch_istate)
|
||||
v0 += pt2_data_I(i) % variance(pt2_stoch_istate)
|
||||
n0(:) += pt2_data_I(i) % overlap(:,pt2_stoch_istate)
|
||||
end do
|
||||
else
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
|
||||
! Add Stochastic part
|
||||
c = pt2_R(n)
|
||||
if(c > 0) then
|
||||
|
||||
call pt2_alloc(pt2_data_teeth,N_states)
|
||||
do p=pt2_N_teeth, 1, -1
|
||||
v = pt2_u_0 + pt2_W_T * (pt2_u(c) + dble(p-1))
|
||||
i = pt2_find_sample_lr(v, pt2_cW,pt2_n_0(p),pt2_n_0(p+1))
|
||||
v = pt2_W_T / pt2_w(i)
|
||||
call pt2_add ( pt2_data_teeth, v, pt2_data_I(i) )
|
||||
call pt2_add ( pt2_data_S(p), 1.d0, pt2_data_teeth )
|
||||
call pt2_add2( pt2_data_S2(p), 1.d0, pt2_data_teeth )
|
||||
enddo
|
||||
call pt2_dealloc(pt2_data_teeth)
|
||||
|
||||
avg = E0 + pt2_data_S(t) % pt2(pt2_stoch_istate) / dble(c)
|
||||
avg2 = v0 + pt2_data_S(t) % variance(pt2_stoch_istate) / dble(c)
|
||||
avg3(:) = n0(:) + pt2_data_S(t) % overlap(:,pt2_stoch_istate) / dble(c)
|
||||
if ((avg /= 0.d0) .or. (n == N_det_generators) ) then
|
||||
do_exit = .true.
|
||||
endif
|
||||
if (qp_stop()) then
|
||||
stop_now = .True.
|
||||
endif
|
||||
pt2_data % pt2(pt2_stoch_istate) = avg
|
||||
pt2_data % variance(pt2_stoch_istate) = avg2
|
||||
pt2_data % overlap(:,pt2_stoch_istate) = avg3(:)
|
||||
call wall_time(time)
|
||||
! 1/(N-1.5) : see Brugger, The American Statistician (23) 4 p. 32 (1969)
|
||||
if(c > 2) then
|
||||
eqt = dabs((pt2_data_S2(t) % pt2(pt2_stoch_istate) / c) - (pt2_data_S(t) % pt2(pt2_stoch_istate)/c)**2) ! dabs for numerical stability
|
||||
eqt = dsqrt(eqt / (dble(c) - 1.5d0))
|
||||
pt2_data_err % pt2(pt2_stoch_istate) = eqt
|
||||
|
||||
eqt = dabs((pt2_data_S2(t) % variance(pt2_stoch_istate) / c) - (pt2_data_S(t) % variance(pt2_stoch_istate)/c)**2) ! dabs for numerical stability
|
||||
eqt = dsqrt(eqt / (dble(c) - 1.5d0))
|
||||
pt2_data_err % variance(pt2_stoch_istate) = eqt
|
||||
|
||||
eqta(:) = dabs((pt2_data_S2(t) % overlap(:,pt2_stoch_istate) / c) - (pt2_data_S(t) % overlap(:,pt2_stoch_istate)/c)**2) ! dabs for numerical stability
|
||||
eqta(:) = dsqrt(eqta(:) / (dble(c) - 1.5d0))
|
||||
pt2_data_err % overlap(:,pt2_stoch_istate) = eqta(:)
|
||||
|
||||
|
||||
if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then
|
||||
time1 = time
|
||||
|
||||
value1 = pt2_data % pt2(pt2_stoch_istate) + E
|
||||
error1 = pt2_data_err % pt2(pt2_stoch_istate)
|
||||
value2 = pt2_data % pt2(pt2_stoch_istate)
|
||||
error2 = pt2_data_err % pt2(pt2_stoch_istate)
|
||||
value3 = pt2_data % variance(pt2_stoch_istate)
|
||||
error3 = pt2_data_err % variance(pt2_stoch_istate)
|
||||
value4 = pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate)
|
||||
error4 = pt2_data_err % overlap(pt2_stoch_istate,pt2_stoch_istate)
|
||||
|
||||
! Max size of the values (FX.Y) with X=size
|
||||
size1 = 15
|
||||
size2 = 12
|
||||
size3 = 12
|
||||
size4 = 12
|
||||
|
||||
! To generate the format: number(error)
|
||||
call format_w_error(value1,error1,size1,8,format_value1,str_error1)
|
||||
call format_w_error(value2,error2,size2,8,format_value2,str_error2)
|
||||
call format_w_error(value3,error3,size3,8,format_value3,str_error3)
|
||||
call format_w_error(value4,error4,size4,8,format_value4,str_error4)
|
||||
|
||||
! value > string with the right format
|
||||
write(str_value1,'('//format_value1//')') value1
|
||||
write(str_value2,'('//format_value2//')') value2
|
||||
write(str_value3,'('//format_value3//')') value3
|
||||
write(str_value4,'('//format_value4//')') value4
|
||||
|
||||
! Convergence criterion
|
||||
conv_crit = dabs(pt2_data_err % pt2(pt2_stoch_istate)) / &
|
||||
(1.d-20 + dabs(pt2_data % pt2(pt2_stoch_istate)) )
|
||||
write(str_conv,'(G10.3)') conv_crit
|
||||
|
||||
write(*,'(I10,X,X,A20,X,A16,X,A16,X,A16,X,A12,X,F10.1)') c,&
|
||||
adjustl(adjustr(str_value1)//'('//str_error1(1:1)//')'),&
|
||||
adjustl(adjustr(str_value2)//'('//str_error2(1:1)//')'),&
|
||||
adjustl(adjustr(str_value3)//'('//str_error3(1:1)//')'),&
|
||||
adjustl(adjustr(str_value4)//'('//str_error4(1:1)//')'),&
|
||||
adjustl(str_conv),&
|
||||
time-time0
|
||||
|
||||
! Old print
|
||||
!print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.1,ES16.6,ES16.6)', c, &
|
||||
! pt2_data % pt2(pt2_stoch_istate) +E, &
|
||||
! pt2_data_err % pt2(pt2_stoch_istate), &
|
||||
! pt2_data % variance(pt2_stoch_istate), &
|
||||
! pt2_data_err % variance(pt2_stoch_istate), &
|
||||
! pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate), &
|
||||
! pt2_data_err % overlap(pt2_stoch_istate,pt2_stoch_istate), &
|
||||
! time-time0, &
|
||||
! pt2_data % pt2(pt2_stoch_istate), &
|
||||
! dabs(pt2_data_err % pt2(pt2_stoch_istate)) / &
|
||||
! (1.d-20 + dabs(pt2_data % pt2(pt2_stoch_istate)) )
|
||||
|
||||
if (stop_now .or. ( &
|
||||
(do_exit .and. (dabs(pt2_data_err % pt2(pt2_stoch_istate)) / &
|
||||
(1.d-20 + dabs(pt2_data % pt2(pt2_stoch_istate)) ) <= relative_error))) ) then
|
||||
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
|
||||
call sleep(10)
|
||||
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
|
||||
print *, irp_here, ': Error in sending abort signal (2)'
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
end if
|
||||
n += 1
|
||||
else if(more == 0) then
|
||||
exit
|
||||
else
|
||||
call pull_pt2_results(zmq_socket_pull, index, pt2_data_task, task_id, n_tasks, b2)
|
||||
if(n_tasks > pt2_n_tasks_max)then
|
||||
print*,'PB !!!'
|
||||
print*,'If you see this, send a bug report with the following content'
|
||||
print*,irp_here
|
||||
print*,'n_tasks,pt2_n_tasks_max = ',n_tasks,pt2_n_tasks_max
|
||||
stop -1
|
||||
endif
|
||||
if (zmq_delete_tasks_async_send(zmq_to_qp_run_socket,task_id,n_tasks,sending) == -1) then
|
||||
stop 'PT2: Unable to delete tasks (send)'
|
||||
endif
|
||||
do i=1,n_tasks
|
||||
if(index(i).gt.size(pt2_data_I,1).or.index(i).lt.1)then
|
||||
print*,'PB !!!'
|
||||
print*,'If you see this, send a bug report with the following content'
|
||||
print*,irp_here
|
||||
print*,'i,index(i),size(pt2_data_I,1) = ',i,index(i),size(pt2_data_I,1)
|
||||
stop -1
|
||||
endif
|
||||
call pt2_add(pt2_data_I(index(i)),1.d0,pt2_data_task(i))
|
||||
f(index(i)) -= 1
|
||||
end do
|
||||
do i=1, b2%cur
|
||||
! We assume the pulled buffer is sorted
|
||||
if (b2%val(i) > b%mini) exit
|
||||
call add_to_selection_buffer(b, b2%det(1,1,i), b2%val(i))
|
||||
end do
|
||||
if (zmq_delete_tasks_async_recv(zmq_to_qp_run_socket,more,sending) == -1) then
|
||||
stop 'PT2: Unable to delete tasks (recv)'
|
||||
endif
|
||||
end if
|
||||
end do
|
||||
do i=1,N_det_generators
|
||||
call pt2_dealloc(pt2_data_I(i))
|
||||
enddo
|
||||
do i=1,pt2_N_teeth+1
|
||||
call pt2_dealloc(pt2_data_S(i))
|
||||
call pt2_dealloc(pt2_data_S2(i))
|
||||
enddo
|
||||
do i=1,pt2_n_tasks_max
|
||||
call pt2_dealloc(pt2_data_task(i))
|
||||
enddo
|
||||
!print *, 'deleting b2'
|
||||
call delete_selection_buffer(b2)
|
||||
!print *, 'sorting b'
|
||||
call sort_selection_buffer(b)
|
||||
!print *, 'done'
|
||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
|
||||
end subroutine
|
||||
|
||||
|
||||
integer function pt2_find_sample(v, w)
|
||||
implicit none
|
||||
double precision, intent(in) :: v, w(0:N_det_generators)
|
||||
integer, external :: pt2_find_sample_lr
|
||||
|
||||
pt2_find_sample = pt2_find_sample_lr(v, w, 0, N_det_generators)
|
||||
end function
|
||||
|
||||
|
||||
integer function pt2_find_sample_lr(v, w, l_in, r_in)
|
||||
implicit none
|
||||
double precision, intent(in) :: v, w(0:N_det_generators)
|
||||
integer, intent(in) :: l_in,r_in
|
||||
integer :: i,l,r
|
||||
|
||||
l=l_in
|
||||
r=r_in
|
||||
|
||||
do while(r-l > 1)
|
||||
i = shiftr(r+l,1)
|
||||
if(w(i) < v) then
|
||||
l = i
|
||||
else
|
||||
r = i
|
||||
end if
|
||||
end do
|
||||
i = r
|
||||
do r=i+1,N_det_generators
|
||||
if (w(r) /= w(i)) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
pt2_find_sample_lr = r-1
|
||||
end function
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, pt2_n_tasks ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of parallel tasks for the Monte Carlo
|
||||
END_DOC
|
||||
pt2_n_tasks = N_det_generators
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER[ double precision, pt2_u, (N_det_generators)]
|
||||
implicit none
|
||||
integer, allocatable :: seed(:)
|
||||
integer :: m,i
|
||||
call random_seed(size=m)
|
||||
allocate(seed(m))
|
||||
do i=1,m
|
||||
seed(i) = i
|
||||
enddo
|
||||
call random_seed(put=seed)
|
||||
deallocate(seed)
|
||||
|
||||
call RANDOM_NUMBER(pt2_u)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER[ integer, pt2_J, (N_det_generators)]
|
||||
&BEGIN_PROVIDER[ integer, pt2_R, (N_det_generators)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! pt2_J contains the list of generators after ordering them according to the
|
||||
! Monte Carlo sampling.
|
||||
!
|
||||
! pt2_R(i) is the number of combs drawn when determinant i is computed.
|
||||
END_DOC
|
||||
integer :: N_c, N_j
|
||||
integer :: U, t, i
|
||||
double precision :: v
|
||||
integer, external :: pt2_find_sample_lr
|
||||
|
||||
logical, allocatable :: pt2_d(:)
|
||||
integer :: m,l,r,k
|
||||
integer :: ncache
|
||||
integer, allocatable :: ii(:,:)
|
||||
double precision :: dt
|
||||
|
||||
ncache = min(N_det_generators,10000)
|
||||
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_double, memory_of_int
|
||||
rss = memory_of_int(ncache)*dble(pt2_N_teeth) + memory_of_int(N_det_generators)
|
||||
call check_mem(rss,irp_here)
|
||||
|
||||
allocate(ii(pt2_N_teeth,ncache),pt2_d(N_det_generators))
|
||||
|
||||
pt2_R(:) = 0
|
||||
pt2_d(:) = .false.
|
||||
N_c = 0
|
||||
N_j = pt2_n_0(1)
|
||||
do i=1,N_j
|
||||
pt2_d(i) = .true.
|
||||
pt2_J(i) = i
|
||||
end do
|
||||
|
||||
U = 0
|
||||
do while(N_j < pt2_n_tasks)
|
||||
|
||||
if (N_c+ncache > N_det_generators) then
|
||||
ncache = N_det_generators - N_c
|
||||
endif
|
||||
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(dt,v,t,k)
|
||||
do k=1, ncache
|
||||
dt = pt2_u_0
|
||||
do t=1, pt2_N_teeth
|
||||
v = dt + pt2_W_T *pt2_u(N_c+k)
|
||||
dt = dt + pt2_W_T
|
||||
ii(t,k) = pt2_find_sample_lr(v, pt2_cW,pt2_n_0(t),pt2_n_0(t+1))
|
||||
end do
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
do k=1,ncache
|
||||
!ADD_COMB
|
||||
N_c = N_c+1
|
||||
do t=1, pt2_N_teeth
|
||||
i = ii(t,k)
|
||||
if(.not. pt2_d(i)) then
|
||||
N_j += 1
|
||||
pt2_J(N_j) = i
|
||||
pt2_d(i) = .true.
|
||||
end if
|
||||
end do
|
||||
|
||||
pt2_R(N_j) = N_c
|
||||
|
||||
!FILL_TOOTH
|
||||
do while(U < N_det_generators)
|
||||
U += 1
|
||||
if(.not. pt2_d(U)) then
|
||||
N_j += 1
|
||||
pt2_J(N_j) = U
|
||||
pt2_d(U) = .true.
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
if (N_j >= pt2_n_tasks) exit
|
||||
end do
|
||||
enddo
|
||||
|
||||
if(N_det_generators > 1) then
|
||||
pt2_R(N_det_generators-1) = 0
|
||||
pt2_R(N_det_generators) = N_c
|
||||
end if
|
||||
|
||||
deallocate(ii,pt2_d)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, pt2_w, (N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ double precision, pt2_cW, (0:N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ double precision, pt2_W_T ]
|
||||
&BEGIN_PROVIDER [ double precision, pt2_u_0 ]
|
||||
&BEGIN_PROVIDER [ integer, pt2_n_0, (pt2_N_teeth+1) ]
|
||||
implicit none
|
||||
integer :: i, t
|
||||
double precision, allocatable :: tilde_w(:), tilde_cW(:)
|
||||
double precision :: r, tooth_width
|
||||
integer, external :: pt2_find_sample
|
||||
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_double, memory_of_int
|
||||
rss = memory_of_double(2*N_det_generators+1)
|
||||
call check_mem(rss,irp_here)
|
||||
|
||||
if (N_det_generators == 1) then
|
||||
|
||||
pt2_w(1) = 1.d0
|
||||
pt2_cw(1) = 1.d0
|
||||
pt2_u_0 = 1.d0
|
||||
pt2_W_T = 0.d0
|
||||
pt2_n_0(1) = 0
|
||||
pt2_n_0(2) = 1
|
||||
|
||||
else
|
||||
|
||||
allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
|
||||
|
||||
tilde_cW(0) = 0d0
|
||||
|
||||
do i=1,N_det_generators
|
||||
tilde_w(i) = psi_coef_sorted_gen(i,pt2_stoch_istate)**2 !+ 1.d-20
|
||||
enddo
|
||||
|
||||
double precision :: norm2
|
||||
norm2 = 0.d0
|
||||
do i=N_det_generators,1,-1
|
||||
norm2 += tilde_w(i)
|
||||
enddo
|
||||
|
||||
tilde_w(:) = tilde_w(:) / norm2
|
||||
|
||||
tilde_cW(0) = -1.d0
|
||||
do i=1,N_det_generators
|
||||
tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
|
||||
enddo
|
||||
tilde_cW(:) = tilde_cW(:) + 1.d0
|
||||
|
||||
pt2_n_0(1) = 0
|
||||
do
|
||||
pt2_u_0 = tilde_cW(pt2_n_0(1))
|
||||
r = tilde_cW(pt2_n_0(1) + pt2_minDetInFirstTeeth)
|
||||
pt2_W_T = (1d0 - pt2_u_0) / dble(pt2_N_teeth)
|
||||
if(pt2_W_T >= r - pt2_u_0) then
|
||||
exit
|
||||
end if
|
||||
pt2_n_0(1) += 1
|
||||
if(N_det_generators - pt2_n_0(1) < pt2_minDetInFirstTeeth * pt2_N_teeth) then
|
||||
print *, "teeth building failed"
|
||||
stop -1
|
||||
end if
|
||||
end do
|
||||
|
||||
do t=2, pt2_N_teeth
|
||||
r = pt2_u_0 + pt2_W_T * dble(t-1)
|
||||
pt2_n_0(t) = pt2_find_sample(r, tilde_cW)
|
||||
end do
|
||||
pt2_n_0(pt2_N_teeth+1) = N_det_generators
|
||||
|
||||
pt2_w(:pt2_n_0(1)) = tilde_w(:pt2_n_0(1))
|
||||
do t=1, pt2_N_teeth
|
||||
tooth_width = tilde_cW(pt2_n_0(t+1)) - tilde_cW(pt2_n_0(t))
|
||||
if (tooth_width == 0.d0) then
|
||||
tooth_width = max(1.d-15,sum(tilde_w(pt2_n_0(t):pt2_n_0(t+1))))
|
||||
endif
|
||||
ASSERT(tooth_width > 0.d0)
|
||||
do i=pt2_n_0(t)+1, pt2_n_0(t+1)
|
||||
pt2_w(i) = tilde_w(i) * pt2_W_T / tooth_width
|
||||
end do
|
||||
end do
|
||||
|
||||
pt2_cW(0) = 0d0
|
||||
do i=1,N_det_generators
|
||||
pt2_cW(i) = pt2_cW(i-1) + pt2_w(i)
|
||||
end do
|
||||
pt2_n_0(pt2_N_teeth+1) = N_det_generators
|
||||
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
9
src/generators_full_tc/README.rst
Normal file
9
src/generators_full_tc/README.rst
Normal file
@ -0,0 +1,9 @@
|
||||
===============
|
||||
generators_full
|
||||
===============
|
||||
|
||||
Module defining the generator determinants as all the determinants of the
|
||||
variational space.
|
||||
|
||||
This module is intended to be included in the :file:`NEED` file to define
|
||||
a full set of generators.
|
@ -34,23 +34,49 @@ END_PROVIDER
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_tc_gen, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_tc_gen, (psi_det_size,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer, psi_det_sorted_tc_gen_order, (psi_det_size) ]
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ]
|
||||
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! For Single reference wave functions, the generator is the
|
||||
! Hartree-Fock determinant
|
||||
END_DOC
|
||||
psi_det_sorted_tc_gen = psi_det_sorted_tc
|
||||
psi_coef_sorted_tc_gen = psi_coef_sorted_tc
|
||||
psi_det_sorted_tc_gen_order = psi_det_sorted_tc_order
|
||||
integer :: i
|
||||
! do i = 1,N_det
|
||||
! print*,'i = ',i
|
||||
! call debug_det(psi_det_sorted_tc(1,1,i),N_int)
|
||||
! enddo
|
||||
psi_det_sorted_gen = psi_det_sorted_tc
|
||||
psi_coef_sorted_gen = psi_coef_sorted_tc
|
||||
psi_det_sorted_gen_order = psi_det_sorted_tc_order
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [integer, degree_max_generators]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Max degree of excitation (respect to HF) of the generators
|
||||
END_DOC
|
||||
integer :: i,degree
|
||||
degree_max_generators = 0
|
||||
do i = 1, N_det_generators
|
||||
call get_excitation_degree(HF_bitmask,psi_det_generators(1,1,i),degree,N_int)
|
||||
if(degree .gt. degree_max_generators)then
|
||||
degree_max_generators = degree
|
||||
endif
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, size_select_max]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Size of the select_max array
|
||||
END_DOC
|
||||
size_select_max = 10000
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, select_max, (size_select_max) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Memo to skip useless selectors
|
||||
END_DOC
|
||||
select_max = huge(1.d0)
|
||||
END_PROVIDER
|
||||
|
Loading…
Reference in New Issue
Block a user