mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
Improved CASSD and FCI
This commit is contained in:
parent
c62302002e
commit
8288437ae6
@ -389,7 +389,12 @@ let get_task msg program_state rep_socket pair_socket =
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let new_queue, task_id, task =
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let new_queue, task_id, task =
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Queuing_system.pop_task ~client_id program_state.queue
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Queuing_system.pop_task ~client_id program_state.queue
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in
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in
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if (Queuing_system.number_of_queued new_queue = 0) then
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let no_task =
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Queuing_system.number_of_queued new_queue = 0
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in
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if no_task then
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string_of_pub_state Waiting
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string_of_pub_state Waiting
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|> ZMQ.Socket.send pair_socket
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|> ZMQ.Socket.send pair_socket
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else
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else
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@ -658,12 +663,17 @@ let run ~port =
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in
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in
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(** Debug input *)
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(** Debug input *)
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Printf.sprintf "q:%d r:%d n:%d : %s\n%!"
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let () =
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(Queuing_system.number_of_queued program_state.queue)
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if debug_env then
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(Queuing_system.number_of_running program_state.queue)
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begin
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(Queuing_system.number_of_tasks program_state.queue)
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Printf.sprintf "q:%d r:%d n:%d : %s\n%!"
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(Message.to_string message)
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(Queuing_system.number_of_queued program_state.queue)
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|> debug;
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(Queuing_system.number_of_running program_state.queue)
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(Queuing_system.number_of_tasks program_state.queue)
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(Message.to_string message)
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|> debug
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end
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in
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let new_program_state =
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let new_program_state =
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try
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try
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@ -1,16 +1,23 @@
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program fci_zmq
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program cassd_zmq
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implicit none
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implicit none
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integer :: i,j,k
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integer :: i,j,k
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logical, external :: detEq
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double precision, allocatable :: pt2(:)
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double precision, allocatable :: pt2(:)
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integer :: degree
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integer :: degree
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integer :: n_det_before, to_select
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double precision :: threshold_davidson_in
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double precision :: threshold_davidson_in
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allocate (pt2(N_states))
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allocate (pt2(N_states))
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double precision :: hf_energy_ref
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double precision :: hf_energy_ref
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logical :: has
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logical :: has
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pt2 = -huge(1.d0)
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threshold_davidson_in = threshold_davidson
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threshold_davidson = threshold_davidson_in * 100.d0
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SOFT_TOUCH threshold_davidson
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call diagonalize_CI
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call save_wavefunction
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call ezfio_has_hartree_fock_energy(has)
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call ezfio_has_hartree_fock_energy(has)
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if (has) then
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if (has) then
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call ezfio_get_hartree_fock_energy(hf_energy_ref)
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call ezfio_get_hartree_fock_energy(hf_energy_ref)
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@ -18,15 +25,7 @@ program fci_zmq
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hf_energy_ref = ref_bitmask_energy
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hf_energy_ref = ref_bitmask_energy
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endif
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endif
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pt2 = 1.d0
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threshold_davidson_in = threshold_davidson
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threshold_davidson = threshold_davidson_in * 100.d0
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SOFT_TOUCH threshold_davidson
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if (N_det > N_det_max) then
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if (N_det > N_det_max) then
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call diagonalize_CI
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call save_wavefunction
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psi_det = psi_det_sorted
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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psi_coef = psi_coef_sorted
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N_det = N_det_max
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N_det = N_det_max
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@ -46,75 +45,78 @@ program fci_zmq
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double precision :: E_CI_before(N_states)
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double precision :: E_CI_before(N_states)
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integer :: n_det_before, to_select
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print*,'Beginning the selection ...'
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print*,'Beginning the selection ...'
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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if (.True.) then ! Avoid pre-calculation of CI_energy
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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endif
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n_det_before = 0
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double precision :: correlation_energy_ratio
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double precision :: correlation_energy_ratio
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correlation_energy_ratio = 0.d0
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correlation_energy_ratio = 0.d0
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do while ( &
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if (.True.) then ! Avoid pre-calculation of CI_energy
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(N_det < N_det_max) .and. &
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do while ( &
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(maxval(abs(pt2(1:N_states))) > pt2_max) .and. &
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(N_det < N_det_max) .and. &
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(correlation_energy_ratio <= correlation_energy_ratio_max) &
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(maxval(abs(pt2(1:N_states))) > pt2_max) .and. &
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)
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(correlation_energy_ratio <= correlation_energy_ratio_max) &
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)
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correlation_energy_ratio = (CI_energy(1) - hf_energy_ref) / &
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correlation_energy_ratio = (CI_energy(1) - hf_energy_ref) / &
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(E_CI_before(1) + pt2(1) - hf_energy_ref)
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(E_CI_before(1) + pt2(1) - hf_energy_ref)
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correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
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correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
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print *, 'N_det = ', N_det
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'N_states = ', N_states
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print*, 'correlation_ratio = ', correlation_energy_ratio
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print*, 'correlation_ratio = ', correlation_energy_ratio
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do k=1, N_states
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do k=1, N_states
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print*,'State ',k
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print*,'State ',k
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print *, 'PT2 = ', pt2(k)
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print *, 'PT2 = ', pt2(k)
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print *, 'E = ', CI_energy(k)
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print *, 'E = ', CI_energy(k)
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print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k)
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print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k)
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enddo
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print *, '-----'
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if(N_states.gt.1)then
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print*,'Variational Energy difference'
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do i = 2, N_states
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print*,'Delta E = ',CI_energy(i) - CI_energy(1)
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enddo
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endif
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if(N_states.gt.1)then
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print*,'Variational + perturbative Energy difference'
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do i = 2, N_states
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print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
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enddo
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endif
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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call ezfio_set_full_ci_zmq_energy(CI_energy(1))
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n_det_before = N_det
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to_select = N_det
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to_select = max(N_det, to_select)
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to_select = min(to_select, N_det_max-n_det_before)
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call ZMQ_selection(to_select, pt2)
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PROVIDE psi_coef
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PROVIDE psi_det
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PROVIDE psi_det_sorted
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if (N_det == N_det_max) then
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threshold_davidson = threshold_davidson_in
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end if
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call diagonalize_CI
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call save_wavefunction
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call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
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enddo
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enddo
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print *, '-----'
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endif
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if(N_states.gt.1)then
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print*,'Variational Energy difference'
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do i = 2, N_states
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print*,'Delta E = ',CI_energy(i) - CI_energy(1)
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enddo
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endif
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if(N_states.gt.1)then
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print*,'Variational + perturbative Energy difference'
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do i = 2, N_states
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print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
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enddo
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endif
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
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n_det_before = N_det
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to_select = 2*N_det
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to_select = max(64-to_select, to_select)
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to_select = min(to_select,N_det_max-n_det_before)
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call ZMQ_selection(to_select, pt2)
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PROVIDE psi_coef
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PROVIDE psi_det
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PROVIDE psi_det_sorted
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if (N_det == N_det_max) then
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threshold_davidson = threshold_davidson_in
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SOFT_TOUCH threshold_davidson
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endif
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call diagonalize_CI
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call save_wavefunction
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call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
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enddo
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if (N_det < N_det_max) then
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if (N_det < N_det_max) then
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threshold_davidson = threshold_davidson_in
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threshold_davidson = threshold_davidson_in
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SOFT_TOUCH threshold_davidson
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call diagonalize_CI
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call diagonalize_CI
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call save_wavefunction
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call save_wavefunction
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call ezfio_set_full_ci_zmq_energy(CI_energy(1))
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call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
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endif
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endif
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integer :: exc_max, degree_min
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integer :: exc_max, degree_min
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@ -148,10 +150,8 @@ program fci_zmq
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print *, 'E+PT2 = ', E_CI_before(k)+pt2(k)
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print *, 'E+PT2 = ', E_CI_before(k)+pt2(k)
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print *, '-----'
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print *, '-----'
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enddo
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enddo
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call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before+pt2)
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call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1))
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endif
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endif
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call save_wavefunction
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call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
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call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1))
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call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1))
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end
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end
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@ -1,8 +1,6 @@
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program fci_zmq
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program fci_zmq
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implicit none
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implicit none
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integer :: i,j,k
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integer :: i,j,k
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logical, external :: detEq
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double precision, allocatable :: pt2(:)
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double precision, allocatable :: pt2(:)
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integer :: degree
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integer :: degree
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integer :: n_det_before, to_select
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integer :: n_det_before, to_select
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@ -12,6 +10,14 @@ program fci_zmq
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double precision :: hf_energy_ref
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double precision :: hf_energy_ref
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logical :: has
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logical :: has
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pt2 = -huge(1.d0)
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threshold_davidson_in = threshold_davidson
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threshold_davidson = threshold_davidson_in * 100.d0
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SOFT_TOUCH threshold_davidson
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call diagonalize_CI
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call save_wavefunction
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call ezfio_has_hartree_fock_energy(has)
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call ezfio_has_hartree_fock_energy(has)
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if (has) then
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if (has) then
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call ezfio_get_hartree_fock_energy(hf_energy_ref)
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call ezfio_get_hartree_fock_energy(hf_energy_ref)
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@ -19,14 +25,7 @@ program fci_zmq
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hf_energy_ref = ref_bitmask_energy
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hf_energy_ref = ref_bitmask_energy
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endif
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endif
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pt2 = -huge(1.d0)
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threshold_davidson_in = threshold_davidson
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threshold_davidson = threshold_davidson_in * 100.d0
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SOFT_TOUCH threshold_davidson
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if (N_det > N_det_max) then
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if (N_det > N_det_max) then
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call diagonalize_CI
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call save_wavefunction
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psi_det = psi_det_sorted
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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psi_coef = psi_coef_sorted
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N_det = N_det_max
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N_det = N_det_max
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@ -47,66 +46,71 @@ program fci_zmq
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print*,'Beginning the selection ...'
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print*,'Beginning the selection ...'
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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if (.True.) then ! Avoid pre-calculation of CI_energy
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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endif
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n_det_before = 0
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n_det_before = 0
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double precision :: correlation_energy_ratio
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double precision :: correlation_energy_ratio
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correlation_energy_ratio = 0.d0
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correlation_energy_ratio = 0.d0
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do while ( &
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if (.True.) then ! Avoid pre-calculation of CI_energy
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(N_det < N_det_max) .and. &
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do while ( &
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(maxval(abs(pt2(1:N_states))) > pt2_max) .and. &
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(N_det < N_det_max) .and. &
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(correlation_energy_ratio <= correlation_energy_ratio_max) &
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(maxval(abs(pt2(1:N_states))) > pt2_max) .and. &
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)
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(correlation_energy_ratio <= correlation_energy_ratio_max) &
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)
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correlation_energy_ratio = (CI_energy(1) - hf_energy_ref) / &
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correlation_energy_ratio = (CI_energy(1) - hf_energy_ref) / &
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(E_CI_before(1) + pt2(1) - hf_energy_ref)
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(E_CI_before(1) + pt2(1) - hf_energy_ref)
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correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
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correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print*, 'correlation_ratio = ', correlation_energy_ratio
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do k=1, N_states
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print *, 'N_det = ', N_det
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print*,'State ',k
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2(k)
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print*, 'correlation_ratio = ', correlation_energy_ratio
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print *, 'E = ', CI_energy(k)
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print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k)
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do k=1, N_states
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print*,'State ',k
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print *, 'PT2 = ', pt2(k)
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print *, 'E = ', CI_energy(k)
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print *, 'E(before)+PT2 = ', E_CI_before(k)+pt2(k)
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enddo
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print *, '-----'
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if(N_states.gt.1)then
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print*,'Variational Energy difference'
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do i = 2, N_states
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print*,'Delta E = ',CI_energy(i) - CI_energy(1)
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enddo
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endif
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if(N_states.gt.1)then
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print*,'Variational + perturbative Energy difference'
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do i = 2, N_states
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print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
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enddo
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endif
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E_CI_before(1:N_states) = CI_energy(1:N_states)
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call ezfio_set_full_ci_zmq_energy(CI_energy(1))
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n_det_before = N_det
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to_select = N_det
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to_select = max(N_det, to_select)
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to_select = min(to_select, N_det_max-n_det_before)
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call ZMQ_selection(to_select, pt2)
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PROVIDE psi_coef
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PROVIDE psi_det
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PROVIDE psi_det_sorted
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if (N_det == N_det_max) then
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threshold_davidson = threshold_davidson_in
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end if
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call diagonalize_CI
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call save_wavefunction
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call ezfio_set_full_ci_zmq_energy(CI_energy(1))
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enddo
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enddo
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||||||
|
endif
|
||||||
print *, '-----'
|
|
||||||
if(N_states.gt.1)then
|
|
||||||
print*,'Variational Energy difference'
|
|
||||||
do i = 2, N_states
|
|
||||||
print*,'Delta E = ',CI_energy(i) - CI_energy(1)
|
|
||||||
enddo
|
|
||||||
endif
|
|
||||||
if(N_states.gt.1)then
|
|
||||||
print*,'Variational + perturbative Energy difference'
|
|
||||||
do i = 2, N_states
|
|
||||||
print*,'Delta E = ',E_CI_before(i)+ pt2(i) - (E_CI_before(1) + pt2(1))
|
|
||||||
enddo
|
|
||||||
endif
|
|
||||||
E_CI_before(1:N_states) = CI_energy(1:N_states)
|
|
||||||
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
|
|
||||||
|
|
||||||
n_det_before = N_det
|
|
||||||
to_select = N_det
|
|
||||||
to_select = max(N_det, to_select)
|
|
||||||
to_select = min(to_select, N_det_max-n_det_before)
|
|
||||||
call ZMQ_selection(to_select, pt2)
|
|
||||||
|
|
||||||
PROVIDE psi_coef
|
|
||||||
PROVIDE psi_det
|
|
||||||
PROVIDE psi_det_sorted
|
|
||||||
|
|
||||||
if (N_det == N_det_max) then
|
|
||||||
threshold_davidson = threshold_davidson_in
|
|
||||||
end if
|
|
||||||
call diagonalize_CI
|
|
||||||
call save_wavefunction
|
|
||||||
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
|
|
||||||
enddo
|
|
||||||
|
|
||||||
if (N_det < N_det_max) then
|
if (N_det < N_det_max) then
|
||||||
threshold_davidson = threshold_davidson_in
|
threshold_davidson = threshold_davidson_in
|
||||||
@ -139,16 +143,13 @@ program fci_zmq
|
|||||||
print *, 'N_states = ', N_states
|
print *, 'N_states = ', N_states
|
||||||
do k=1,N_states
|
do k=1,N_states
|
||||||
print *, 'State', k
|
print *, 'State', k
|
||||||
print *, 'PT2 = ', pt2
|
print *, 'PT2 = ', pt2(k)
|
||||||
print *, 'E = ', E_CI_before
|
print *, 'E = ', E_CI_before(k)
|
||||||
print *, 'E+PT2 = ', E_CI_before+pt2
|
print *, 'E+PT2 = ', E_CI_before(k)+pt2(k)
|
||||||
print *, '-----'
|
print *, '-----'
|
||||||
enddo
|
enddo
|
||||||
call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
|
call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
|
||||||
endif
|
endif
|
||||||
call save_wavefunction
|
|
||||||
call ezfio_set_full_ci_zmq_energy(CI_energy(1))
|
|
||||||
call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
|
call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1))
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -535,7 +535,7 @@ subroutine new_parallel_job(zmq_to_qp_run_socket,name_in)
|
|||||||
rc = f77_zmq_recv(zmq_to_qp_run_socket,message,510,0)
|
rc = f77_zmq_recv(zmq_to_qp_run_socket,message,510,0)
|
||||||
message = trim(message(1:rc))
|
message = trim(message(1:rc))
|
||||||
if (message(1:2) /= 'ok') then
|
if (message(1:2) /= 'ok') then
|
||||||
print *, message
|
print *, trim(message(1:rc))
|
||||||
print *, 'Unable to start parallel job : '//name
|
print *, 'Unable to start parallel job : '//name
|
||||||
stop 1
|
stop 1
|
||||||
endif
|
endif
|
||||||
@ -565,6 +565,7 @@ subroutine zmq_set_running(zmq_to_qp_run_socket)
|
|||||||
rc = f77_zmq_recv(zmq_to_qp_run_socket,message,510,0)
|
rc = f77_zmq_recv(zmq_to_qp_run_socket,message,510,0)
|
||||||
message = trim(message(1:rc))
|
message = trim(message(1:rc))
|
||||||
if (message(1:2) /= 'ok') then
|
if (message(1:2) /= 'ok') then
|
||||||
|
print *, trim(message(1:rc))
|
||||||
print *, 'Unable to set qp_run to Running'
|
print *, 'Unable to set qp_run to Running'
|
||||||
stop 1
|
stop 1
|
||||||
endif
|
endif
|
||||||
@ -718,6 +719,7 @@ subroutine add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
|||||||
|
|
||||||
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, sze-1, 0)
|
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, sze-1, 0)
|
||||||
if (message(1:rc) /= 'ok') then
|
if (message(1:rc) /= 'ok') then
|
||||||
|
print *, trim(message(1:rc))
|
||||||
print *, trim(task)
|
print *, trim(task)
|
||||||
print *, 'Unable to add the next task'
|
print *, 'Unable to add the next task'
|
||||||
stop -1
|
stop -1
|
||||||
@ -762,6 +764,7 @@ subroutine add_task_to_taskserver_recv(zmq_to_qp_run_socket)
|
|||||||
character*(512) :: message
|
character*(512) :: message
|
||||||
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
|
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
|
||||||
if (message(1:rc) /= 'ok') then
|
if (message(1:rc) /= 'ok') then
|
||||||
|
print *, trim(message(1:rc))
|
||||||
print *, 'Unable to add the next task'
|
print *, 'Unable to add the next task'
|
||||||
stop -1
|
stop -1
|
||||||
endif
|
endif
|
||||||
@ -790,6 +793,7 @@ subroutine task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id)
|
|||||||
|
|
||||||
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
|
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
|
||||||
if (trim(message(1:rc)) /= 'ok') then
|
if (trim(message(1:rc)) /= 'ok') then
|
||||||
|
print *, trim(message(1:rc))
|
||||||
print *, 'Unable to send task_done message'
|
print *, 'Unable to send task_done message'
|
||||||
stop -1
|
stop -1
|
||||||
endif
|
endif
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user