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Merge pull request #17 from scemama/develop

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garniron 2016-08-03 08:28:37 +02:00 committed by GitHub
commit 8fdea430a9
14 changed files with 577 additions and 443 deletions
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27
ocaml/Message.ml
View File

@ -248,16 +248,20 @@ end
(** GetTaskReply : Reply to the GetTask message *)
module GetTaskReply_msg : sig
type t
val create : task_id:Id.Task.t -> task:string -> t
val create : task_id:Id.Task.t option -> task:string option -> t
val to_string : t -> string
end = struct
type t =
{ task_id: Id.Task.t ;
task : string ;
{ task_id: Id.Task.t option ;
task : string option ;
}
let create ~task_id ~task = { task_id ; task }
let to_string x =
Printf.sprintf "get_task_reply %d %s" (Id.Task.to_int x.task_id) x.task
match x.task_id, x.task with
| Some task_id, Some task ->
Printf.sprintf "get_task_reply %d %s" (Id.Task.to_int task_id) task
| _ ->
Printf.sprintf "get_task_reply 0"
end
(** GetPsi : get the current variational wave function *)
@ -541,6 +545,9 @@ type t =
| Terminate of Terminate_msg.t
| Ok of Ok_msg.t
| Error of Error_msg.t
| SetStopped
| SetWaiting
| SetRunning
let of_string s =
@ -577,10 +584,11 @@ let of_string s =
| "put_psi" :: client_id :: n_state :: n_det :: psi_det_size :: [] ->
PutPsi (PutPsi_msg.create ~client_id ~n_state ~n_det ~psi_det_size ~n_det_generators:None
~n_det_selectors:None ~psi_det:None ~psi_coef:None ~energy:None)
| "ok" :: [] ->
Ok (Ok_msg.create ())
| "error" :: rest ->
Error (Error_msg.create (String.concat ~sep:" " rest))
| "ok" :: [] -> Ok (Ok_msg.create ())
| "error" :: rest -> Error (Error_msg.create (String.concat ~sep:" " rest))
| "set_stopped" :: [] -> SetStopped
| "set_running" :: [] -> SetRunning
| "set_waiting" :: [] -> SetWaiting
| _ -> failwith "Message not understood"
@ -605,6 +613,9 @@ let to_string = function
| Error x -> Error_msg.to_string x
| PutPsi x -> PutPsi_msg.to_string x
| GetPsiReply x -> GetPsiReply_msg.to_string x
| SetStopped -> "set_stopped"
| SetRunning -> "set_running"
| SetWaiting -> "set_waiting"
let to_string_list = function

9
ocaml/Queuing_system.ml
View File

@ -9,6 +9,7 @@ type t =
clients : Id.Client.t Set.Poly.t;
next_client_id : Id.Client.t;
next_task_id : Id.Task.t;
number_of_queued : int;
}
@ -20,6 +21,7 @@ let create () =
clients = Set.Poly.empty;
next_client_id = Id.Client.of_int 1;
next_task_id = Id.Task.of_int 1;
number_of_queued = 0;
}
@ -33,6 +35,7 @@ let add_task ~task q =
queued = task_id :: q.queued ;
tasks = Map.add q.tasks ~key:task_id ~data:task ;
next_task_id = Id.Task.increment task_id ;
number_of_queued = q.number_of_queued + 1;
}
@ -59,6 +62,7 @@ let pop_task ~client_id q =
{ q with
queued = new_queue ;
running = Map.add running ~key:task_id ~data:client_id ;
number_of_queued = q.number_of_queued - 1;
}
in new_q, Some task_id, (Map.find q.tasks task_id)
| [] -> q, None, None
@ -99,9 +103,12 @@ let del_task ~task_id q =
let number_of_queued q =
let number q =
Map.length q.tasks
let number_of_queued q =
q.number_of_queued
let number_of_running q =
Map.length q.running

53
ocaml/TaskServer.ml
View File

@ -160,10 +160,30 @@ let new_job msg program_state rep_socket pair_socket =
}
in
reply_ok rep_socket;
string_of_pub_state (Running (Message.State.to_string state))
string_of_pub_state Waiting
|> ZMQ.Socket.send pair_socket ;
result
let change_pub_state msg program_state rep_socket pair_socket =
let msg =
match msg with
| `Waiting -> Waiting
| `Stopped -> Stopped
| `Running ->
begin
let state =
match program_state.state with
| Some x -> x
| None -> failwith "Trying to change pub state while no job is ready"
in
Running (Message.State.to_string state)
end
in
reply_ok rep_socket;
string_of_pub_state msg
|> ZMQ.Socket.send pair_socket ;
program_state
let end_job msg program_state rep_socket pair_socket =
@ -285,8 +305,7 @@ let del_task msg program_state rep_socket =
}
in
let more =
(Queuing_system.number_of_queued new_program_state.queue +
Queuing_system.number_of_running new_program_state.queue) > 0
(Queuing_system.number new_program_state.queue > 0)
in
Message.DelTaskReply (Message.DelTaskReply_msg.create ~task_id ~more)
|> Message.to_string
@ -407,21 +426,10 @@ let get_task msg program_state rep_socket pair_socket =
}
in
match (task, task_id) with
| Some task, Some task_id ->
begin
Message.GetTaskReply (Message.GetTaskReply_msg.create ~task ~task_id)
|> Message.to_string
|> ZMQ.Socket.send rep_socket ;
new_program_state
end
| _ ->
begin
Message.Terminate (Message.Terminate_msg.create ())
|> Message.to_string
|> ZMQ.Socket.send rep_socket ;
program_state
end
Message.GetTaskReply (Message.GetTaskReply_msg.create ~task ~task_id)
|> Message.to_string
|> ZMQ.Socket.send rep_socket ;
new_program_state
in
@ -531,6 +539,9 @@ let get_psi msg program_state rep_socket =
let terminate program_state rep_socket =
reply_ok rep_socket;
{ program_state with
psi = None;
address_tcp = None;
address_inproc = None;
running = false
}
@ -670,9 +681,10 @@ let run ~port =
in
(** Debug input *)
Printf.sprintf "%d %d : %s\n%!"
Printf.sprintf "q:%d r:%d n:%d : %s\n%!"
(Queuing_system.number_of_queued program_state.queue)
(Queuing_system.number_of_running program_state.queue)
(Queuing_system.number program_state.queue)
(Message.to_string message)
|> debug;
@ -685,6 +697,9 @@ let run ~port =
| None , Message.Newjob x -> new_job x program_state rep_socket pair_socket
| _ , Message.Newjob _ -> error "A job is already running" program_state rep_socket
| Some _, Message.Endjob x -> end_job x program_state rep_socket pair_socket
| Some _, Message.SetRunning -> change_pub_state `Running program_state rep_socket pair_socket
| _, Message.SetWaiting -> change_pub_state `Waiting program_state rep_socket pair_socket
| _, Message.SetStopped -> change_pub_state `Stopped program_state rep_socket pair_socket
| None , _ -> error "No job is running" program_state rep_socket
| Some _, Message.Connect x -> connect x program_state rep_socket
| Some _, Message.Disconnect x -> disconnect x program_state rep_socket

2
plugins/Full_CI/micro_pt2.irp.f
View File

@ -58,6 +58,4 @@ subroutine run_wf
i = omp_get_thread_num()
call H_apply_FCI_PT2_slave_tcp(i)
!$OMP END PARALLEL
end

162
plugins/Full_CI_ZMQ/fci_zmq.irp.f
View File

@ -1,5 +1,3 @@
program fci_zmq
implicit none
integer :: i,k
@ -7,9 +5,7 @@ program fci_zmq
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
integer :: N_st, degree
integer :: it, mit(0:6)
mit = (/1, 246, 1600, 17528, 112067, 519459, 2685970/)
it = 0
integer(bit_kind) :: chk
N_st = N_states
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
@ -39,20 +35,12 @@ program fci_zmq
integer :: n_det_before
print*,'Beginning the selection ...'
E_CI_before = CI_energy
do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
n_det_before = N_det
! call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
it += 1
if(it > 6) stop
call ZMQ_selection(mit(it) - mit(it-1), pt2) ! max(1000-N_det, N_det), pt2)
call ZMQ_selection(max(1024-N_det, N_det), pt2)
!do i=1, N_det
!if(popcnt(psi_det(1,1,i)) + popcnt(psi_det(2,1,i)) /= 23) stop "ZZ1" -2099.2504682049275
!if(popcnt(psi_det(1,2,i)) + popcnt(psi_det(2,2,i)) /= 23) stop "ZZ2"
! do k=1,i-1
! if(detEq(psi_det(1,1,i), psi_det(1,1,k), N_int)) stop "ATRRGRZER"
! end do
!end do
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
@ -65,6 +53,14 @@ program fci_zmq
endif
call diagonalize_CI
call save_wavefunction
! chk = 0_8
! do i=1, N_det
! do k=1, N_int
! chk = xor(psi_det(k,1,i), chk)
! chk = xor(psi_det(k,2,i), chk)
! end do
! end do
! print *, "CHK ", chk
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
@ -128,18 +124,28 @@ subroutine ZMQ_selection(N, pt2)
integer :: i
integer, external :: omp_get_thread_num
double precision, intent(out) :: pt2(N_states)
!call flip_generators()
call new_parallel_job(zmq_to_qp_run_socket,'selection')
provide nproc
provide ci_electronic_energy
call new_parallel_job(zmq_to_qp_run_socket,"selection")
call zmq_put_psi(zmq_to_qp_run_socket,1,ci_electronic_energy,size(ci_electronic_energy))
call zmq_set_running(zmq_to_qp_run_socket)
call create_selection_buffer(N, N*2, b)
do i= N_det_generators, 1, -1
write(task,*) i, N
integer :: i_generator, i_generator_start, i_generator_max, step
! step = int(max(1.,10*elec_num/mo_tot_num)
step = int(10000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num ))
step = max(1,step)
do i= N_det_generators, 1, -step
i_generator_start = max(i-step+1,1)
i_generator_max = i
write(task,*) i_generator_start, i_generator_max, 1, N
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
end do
provide nproc
provide ci_electronic_energy
!$OMP PARALLEL DEFAULT(none) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1)
!$OMP PARALLEL DEFAULT(none) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1) shared(ci_electronic_energy_is_built, n_det_generators_is_built, n_states_is_built, n_int_is_built, nproc_is_built)
i = omp_get_thread_num()
if (i==0) then
call selection_collector(b, pt2)
@ -148,125 +154,15 @@ subroutine ZMQ_selection(N, pt2)
endif
!$OMP END PARALLEL
call end_parallel_job(zmq_to_qp_run_socket, 'selection')
!call flip_generators()
call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
call copy_H_apply_buffer_to_wf()
end subroutine
subroutine selection_dressing_slave_tcp(i)
implicit none
integer, intent(in) :: i
call selection_slave(0,i)
end
subroutine selection_dressing_slave_inproc(i)
implicit none
integer, intent(in) :: i
call selection_slave(1,i)
call selection_slaved(1,i,ci_electronic_energy)
end
! subroutine ZMQ_selection()
! use f77_zmq
! implicit none
! BEGIN_DOC
! ! Massively parallel Full-CI
! END_DOC
!
! integer :: i,ithread
! integer(ZMQ_PTR) :: zmq_socket_push
! integer(ZMQ_PTR), external :: new_zmq_push_socket
! zmq_context = f77_zmq_ctx_new ()
! PROVIDE H_apply_buffer_allocated
!
! PROVIDE ci_electronic_energy
! PROVIDE nproc
! !$OMP PARALLEL PRIVATE(i,ithread,zmq_socket_push) num_threads(nproc+1)
! ithread = omp_get_thread_num()
! if (ithread == 0) then
! call receive_selected_determinants()
! else
! zmq_socket_push = new_zmq_push_socket(1)
!
! do i=ithread,N_det_generators,nproc
! print *, i, "/", N_det_generators
! call select_connected(i, max(100, N_det), ci_electronic_energy,zmq_socket_push)
! enddo
!
! if (ithread == 1) then
! integer :: rc
! rc = f77_zmq_send(zmq_socket_push,0,1,0)
! if (rc /= 1) then
! stop 'Error sending termination signal'
! endif
! endif
! call end_zmq_push_socket(zmq_socket_push, 1)
! endif
! !$OMP END PARALLEL
! call copy_H_apply_buffer_to_wf()
! end
! program Full_CI_ZMQ
! use f77_zmq
! implicit none
! BEGIN_DOC
! ! Massively parallel Full-CI
! END_DOC
!
! integer :: i,ithread
!
! integer(ZMQ_PTR) :: zmq_socket_push
! integer(ZMQ_PTR), external :: new_zmq_push_socket
! zmq_context = f77_zmq_ctx_new ()
! PROVIDE H_apply_buffer_allocated
!
! do while (N_det < N_det_max)
!
! PROVIDE ci_electronic_energy
! PROVIDE nproc
! !$OMP PARALLEL PRIVATE(i,ithread,zmq_socket_push) num_threads(nproc+1)
! ithread = omp_get_thread_num()
! if (ithread == 0) then
! call receive_selected_determinants()
! else
! zmq_socket_push = new_zmq_push_socket(0)
!
! do i=ithread,N_det_generators,nproc
! print *, i , "/", N_det_generators
! call select_connected(i, 1.d-7, ci_electronic_energy,zmq_socket_push)
! enddo
! print *, "END .... "
!
! if (ithread == 1) then
! integer :: rc
! rc = f77_zmq_send(zmq_socket_push,0,1,0)
! if (rc /= 1) then
! stop 'Error sending termination signal'
! endif
! endif
! call end_zmq_push_socket(zmq_socket_push, 0)
! endif
! !$OMP END PARALLEL
! call copy_H_apply_buffer_to_wf()
! call diagonalize_CI()
! call save_wavefunction()
! end do
!
! end

119
plugins/Full_CI_ZMQ/selection.irp.f
View File

@ -3,25 +3,24 @@
BEGIN_PROVIDER [ double precision, integral8, (mo_tot_num, mo_tot_num, mo_tot_num, mo_tot_num) ]
integral8 = 0d0
integer :: h1, h2
print *, "provide int"
do h1=1, mo_tot_num
do h2=1, mo_tot_num
call get_mo_bielec_integrals_ij(h1, h2 ,mo_tot_num,integral8(1,1,h1,h2),mo_integrals_map)
do h2=1, mo_tot_num
call get_mo_bielec_integrals_ij(h1, h2 ,mo_tot_num,integral8(1,1,h1,h2),mo_integrals_map)
end do
end do
end do
print *, "end provide int"
END_PROVIDER
subroutine selection_slave(thread,iproc)
subroutine selection_slaved(thread,iproc,energy)
use f77_zmq
use selection_types
implicit none
double precision, intent(in) :: energy(N_states_diag)
integer, intent(in) :: thread, iproc
integer :: rc, i
integer :: worker_id, task_id(100), ctask, ltask
integer :: worker_id, task_id(1), ctask, ltask
character*(512) :: task
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
@ -30,14 +29,20 @@ subroutine selection_slave(thread,iproc)
integer(ZMQ_PTR), external :: new_zmq_push_socket
integer(ZMQ_PTR) :: zmq_socket_push
type(selection_buffer) :: buf
type(selection_buffer) :: buf, buf2
logical :: done
double precision :: pt2(N_states)
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
zmq_socket_push = new_zmq_push_socket(thread)
call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
if(worker_id == -1) then
print *, "WORKER -1"
!call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_push_socket(zmq_socket_push,thread)
return
end if
buf%N = 0
ctask = 1
pt2 = 0d0
@ -45,18 +50,24 @@ subroutine selection_slave(thread,iproc)
do
call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task)
done = task_id(ctask) == 0
if (.not. done) then
integer :: i_generator, N
read (task,*) i_generator, N
if (done) then
ctask = ctask - 1
else
integer :: i_generator, i_generator_start, i_generator_max, step, N
read (task,*) i_generator_start, i_generator_max, step, N
if(buf%N == 0) then
! Only first time
call create_selection_buffer(N, N*2, buf)
call create_selection_buffer(N, N*3, buf2)
else
if(N /= buf%N) stop "N changed... wtf man??"
end if
call select_connected(i_generator,ci_electronic_energy,pt2,buf) !! ci_electronic_energy ??
end if
if(done) ctask = ctask - 1
!print *, "psi_selectors_coef ", psi_selectors_coef(N_det_selectors-5:N_det_selectors, 1)
!call debug_det(psi_selectors(1,1,N_det_selectors), N_int)
do i_generator=i_generator_start,i_generator_max,step
call select_connected(i_generator,energy,pt2,buf)
enddo
endif
if(done .or. ctask == size(task_id)) then
if(buf%N == 0 .and. ctask > 0) stop "uninitialized selection_buffer"
@ -65,11 +76,14 @@ subroutine selection_slave(thread,iproc)
end do
if(ctask > 0) then
call push_selection_results(zmq_socket_push, pt2, buf, task_id(1), ctask)
do i=1,buf%cur
call add_to_selection_buffer(buf2, buf%det(1,1,i), buf%val(i))
enddo
call sort_selection_buffer(buf2)
buf%mini = buf2%mini
pt2 = 0d0
buf%cur = 0
end if
ctask = 0
end if
@ -112,6 +126,8 @@ subroutine push_selection_results(zmq_socket_push, pt2, b, task_id, ntask)
rc = f77_zmq_send( zmq_socket_push, task_id(1), ntask*4, 0)
if(rc /= 4*ntask) stop "push"
! Activate is zmq_socket_push is a REQ
! rc = f77_zmq_recv( zmq_socket_push, task_id(1), ntask*4, 0)
end subroutine
@ -126,23 +142,26 @@ subroutine pull_selection_results(zmq_socket_pull, pt2, val, det, N, task_id, nt
integer, intent(out) :: N, ntask, task_id(*)
integer :: rc, rn, i
rc = f77_zmq_recv( zmq_socket_pull, N, 4, ZMQ_SNDMORE)
rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0)
if(rc /= 4) stop "pull"
rc = f77_zmq_recv( zmq_socket_pull, pt2, N_states*8, ZMQ_SNDMORE)
rc = f77_zmq_recv( zmq_socket_pull, pt2, N_states*8, 0)
if(rc /= 8*N_states) stop "pull"
rc = f77_zmq_recv( zmq_socket_pull, val(1), 8*N, ZMQ_SNDMORE)
rc = f77_zmq_recv( zmq_socket_pull, val(1), 8*N, 0)
if(rc /= 8*N) stop "pull"
rc = f77_zmq_recv( zmq_socket_pull, det(1,1,1), bit_kind*N_int*2*N, ZMQ_SNDMORE)
rc = f77_zmq_recv( zmq_socket_pull, det(1,1,1), bit_kind*N_int*2*N, 0)
if(rc /= bit_kind*N_int*2*N) stop "pull"
rc = f77_zmq_recv( zmq_socket_pull, ntask, 4, ZMQ_SNDMORE)
rc = f77_zmq_recv( zmq_socket_pull, ntask, 4, 0)
if(rc /= 4) stop "pull"
rc = f77_zmq_recv( zmq_socket_pull, task_id(1), ntask*4, 0)
if(rc /= 4*ntask) stop "pull"
! Activate is zmq_socket_pull is a REP
! rc = f77_zmq_send( zmq_socket_pull, task_id(1), ntask*4, 0)
end subroutine
@ -160,7 +179,6 @@ subroutine select_connected(i_generator,E0,pt2,b)
integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2)
double precision :: fock_diag_tmp(2,mo_tot_num+1)
call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
do l=1,N_generators_bitmask
@ -175,8 +193,8 @@ subroutine select_connected(i_generator,E0,pt2,b)
particle_mask(k,:) = hole_mask(k,:)
enddo
call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
enddo
end
@ -246,7 +264,7 @@ subroutine sort_selection_buffer(b)
b%det(:,:,nmwen+1:) = 0_bit_kind
b%val(:nmwen) = vals(:)
b%val(nmwen+1:) = 0d0
b%mini = dabs(b%val(b%N))
b%mini = max(b%mini,dabs(b%val(b%N)))
b%cur = nmwen
end subroutine
@ -289,12 +307,14 @@ subroutine selection_collector(b, pt2)
end do
do i=1, ntask
if(task_id(i) == 0) stop "collector"
if(task_id(i) == 0) then
print *, "Error in collector"
endif
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
end do
done += ntask
call CPU_TIME(time)
print *, "DONE" , done, time - time0
! print *, "DONE" , done, time - time0
end do
@ -385,7 +405,7 @@ subroutine select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
call create_microlist_single(psi_selectors, i_generator, N_det_selectors, ion_det, microlist, idx_microlist, N_microlist, ptr_microlist, N_int)
do j=1, ptr_microlist(mo_tot_num * 2 + 1) - 1
psi_coef_microlist(j,:) = psi_selectors_coef(idx_microlist(j),:)
psi_coef_microlist(j,:) = psi_selectors_coef_transp(:,idx_microlist(j))
enddo
if(ptr_microlist(mo_tot_num * 2 + 1) == 1) then
@ -533,10 +553,13 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
do ispin1=1,2
do ispin2=1,ispin1
integer :: i_hole1, i_hole2, j_hole, k_hole
do i1=1, N_holes(ispin1)
ib = 1
if(ispin1 == ispin2) ib = i1+1
do i2=ib, N_holes(ispin2)
do i1=N_holes(ispin1),1,-1 ! Generate low excitations first
if(ispin1 == ispin2) then
ib = i1+1
else
ib = 1
endif
do i2=N_holes(ispin2),ib,-1 ! Generate low excitations first
ion_det(:,:) = psi_det_generators(:,:,i_generator)
i_hole1 = hole_list(i1,ispin1)
@ -564,10 +587,10 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
do j=1, ptr_microlist(mo_tot_num * 2 + 1) - 1
psi_coef_microlist(j,:) = psi_selectors_coef(idx_microlist(j),:)
psi_coef_microlist(j,:) = psi_selectors_coef_transp(:,idx_microlist(j))
enddo
do j=1, ptr_tmicrolist(mo_tot_num * 2 + 1) - 1
psi_coef_tmicrolist(j,:) = psi_selectors_coef(idx_tmicrolist(j),:)
psi_coef_tmicrolist(j,:) = psi_selectors_coef_transp(:,idx_tmicrolist(j))
enddo
@ -709,7 +732,8 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
else
e_pert(k) = 0.5d0 * ( dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E)
endif
if(dabs(e_pert(k)) > dabs(e_pertm)) e_pertm = e_pert(k)
e_pertm += dabs(e_pert(k))
! if(dabs(e_pert(k)) > dabs(e_pertm)) e_pertm = e_pert(k)
pt2(k) += e_pert(k)
enddo
if(dabs(e_pertm) > dabs(buf%mini)) then
@ -1038,7 +1062,7 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl
!!!! INTEGRAL DRIVEN
! !!!!!!!!!!!!!!!!!!!!
call get_d0(minilist(1,1,idx(i)), banned, banned_pair, d0s, key_mask, 1+(nt2-1)/mo_tot_num, 1+(nt-1)/mo_tot_num, &
mod(nt2-1, mo_tot_num)+1, mod(nt-1, mo_tot_num)+1, psi_selectors_coef(idx(i), :))
mod(nt2-1, mo_tot_num)+1, mod(nt-1, mo_tot_num)+1, psi_selectors_coef_transp(1,idx(i)))
! do j=1, N_states
! do nt2=1, mo_tot_num
@ -1058,7 +1082,7 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl
end do
end do
call get_d1(minilist(1,1,idx(i)), banned, banned_pair, d0s, key_mask, pwen, psi_selectors_coef(idx(i), :))
call get_d1(minilist(1,1,idx(i)), banned, banned_pair, d0s, key_mask, pwen, psi_selectors_coef_transp(1,idx(i)))
! do k=1, N_states
! do nt2=1, mo_tot_num
@ -1090,6 +1114,7 @@ subroutine get_d1(gen, banned, banned_pair, mat, mask, pwen, coefs)
integer :: exc(0:2, 2, 2)
logical :: lbanned(mo_tot_num*2)
logical :: ok, mono, ab
integer :: tmp_array(4)
lbanned = banned
!mat = 0d0
@ -1141,12 +1166,14 @@ subroutine get_d1(gen, banned, banned_pair, mat, mask, pwen, coefs)
exc(1, 1, 2) = p(a1)
exc(1, 2, sfix) = pfix
call apply_particle(mask, (/0, 0 ,s(i), p(i) /), deth, ok, N_int)
tmp_array = (/0, 0 ,s(i), p(i) /)
call apply_particle(mask, tmp_array, deth, ok, N_int)
do j=1,mo_tot_num
mwen = j + (sm-1)*mo_tot_num
if(lbanned(mwen)) cycle
call apply_particle(deth, (/0,0,sm,j/), det, ok, N_int)
tmp_array = (/0,0,sm,j/)
call apply_particle(deth, tmp_array, det, ok, N_int)
if(.not. ok) cycle
mono = mwen == pwen(a1) .or. mwen == pwen(a2)
@ -1189,13 +1216,14 @@ subroutine get_d1(gen, banned, banned_pair, mat, mask, pwen, coefs)
exc(1, 1, sp) = min(h1, h2)
exc(2, 1, sp) = max(h1, h2)
call apply_particle(mask, (/0, 0 ,s(i), p(i) /), deth, ok, N_int)
tmp_array = (/0, 0 ,s(i), p(i) /)
call apply_particle(mask, tmp_array, deth, ok, N_int)
do j=1,mo_tot_num
if(j == pfix) inv = -inv
mwen = j + (sm-1)*mo_tot_num
if(lbanned(mwen)) cycle
call apply_particle(deth, (/0,0,sm,j/), det, ok, N_int)
call apply_particle(deth, tmp_array, det, ok, N_int)
if(.not. ok) cycle
mono = mwen == pwen(a1) .or. mwen == pwen(a2)
@ -1241,6 +1269,7 @@ subroutine get_d0(gen, banned, banned_pair, mat, mask, s1, s2, h1, h2, coefs)
integer :: p1, p2, hmi, hma, ns1, ns2, st
logical, external :: detEq
integer :: exc(0:2, 2, 2), exc2(0:2,2,2)
integer :: tmp_array(4)
exc = 0
! mat_mwen = integral8(:,:,h1,h2)
@ -1264,7 +1293,8 @@ subroutine get_d0(gen, banned, banned_pair, mat, mask, s1, s2, h1, h2, coefs)
if(banned(p1 + ns1)) cycle
if(p1 == p2) cycle
if(banned_pair(p1 + ns1, p2 + ns2)) cycle
call apply_particle(mask, (/s1,p1,s2,p2/), det2, ok, N_int)
tmp_array = (/s1,p1,s2,p2/)
call apply_particle(mask, tmp_array, det2, ok, N_int)
if(.not. ok) cycle
mono = (hmi == p1 .or. hma == p2 .or. hmi == p2 .or. hma == p1)
if(mono) then
@ -1295,7 +1325,8 @@ subroutine get_d0(gen, banned, banned_pair, mat, mask, s1, s2, h1, h2, coefs)
do p1=1, mo_tot_num
if(banned(p1 + ns1)) cycle
if(banned_pair(p1 + ns1, p2 + ns2)) cycle
call apply_particle(mask, (/s1,p1,s2,p2/), det2, ok, N_int)
tmp_array = (/s1,p1,s2,p2/)
call apply_particle(mask, tmp_array, det2, ok, N_int)
if(.not. ok) cycle
mono = (h1 == p1 .or. h2 == p2)
if(mono) then

85
plugins/Full_CI_ZMQ/selection_slave.irp.f Normal file
View File

@ -0,0 +1,85 @@
program selection_slave
implicit none
BEGIN_DOC
! Helper program to compute the PT2 in distributed mode.
END_DOC
read_wf = .False.
SOFT_TOUCH read_wf
call provide_everything
call switch_qp_run_to_master
call run_wf
end
subroutine provide_everything
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
! PROVIDE ci_electronic_energy mo_tot_num N_int
end
subroutine run_wf
use f77_zmq
implicit none
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
double precision :: energy(N_states_diag)
character*(64) :: state
call provide_everything
zmq_context = f77_zmq_ctx_new ()
zmq_state = 'selection'
state = 'Waiting'
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
do
call wait_for_state(zmq_state,state)
if(trim(state) /= 'selection') exit
print *, 'Getting wave function'
call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states_diag)
integer :: rc, i
print *, 'Selection slave running'
!$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num()
call selection_dressing_slave_tcp(i, energy)
!$OMP END PARALLEL
end do
end
subroutine update_energy(energy)
implicit none
double precision, intent(in) :: energy(N_states_diag)
BEGIN_DOC
! Update energy when it is received from ZMQ
END_DOC
integer :: j,k
do j=1,N_states_diag
do k=1,N_det
CI_eigenvectors(k,j) = psi_coef(k,j)
enddo
call get_s2_u0(psi_det,CI_eigenvectors(1,j),N_det,size(CI_eigenvectors,1),CI_eigenvectors_s2(j))
enddo
if (.True.) then
do k=1,size(ci_electronic_energy)
ci_electronic_energy(k) = energy(k)
enddo
TOUCH ci_electronic_energy CI_eigenvectors_s2 CI_eigenvectors
endif
call write_double(6,ci_energy,'Energy')
end
subroutine selection_dressing_slave_tcp(i,energy)
implicit none
double precision, intent(in) :: energy(N_states_diag)
integer, intent(in) :: i
call selection_slaved(0,i,energy)
end

413
plugins/MRCC_Utils/mrcc_utils.irp.f
View File

@ -225,6 +225,7 @@ logical function is_generable(det1, det2, Nint)
integer, external :: searchExc
logical, external :: excEq
double precision :: phase
integer*2 :: tmp_array(4)
is_generable = .false.
call get_excitation(det1, det2, exc, degree, phase, Nint)
@ -247,19 +248,20 @@ logical function is_generable(det1, det2, Nint)
end if
if(h1 + (s1-1)*mo_tot_num < h2 + (s2-1)*mo_tot_num) then
f = searchExc(hh_exists(1,1), (/s1, h1, s2, h2/), hh_shortcut(0))
tmp_array = (/s1, h1, s2, h2/)
else
f = searchExc(hh_exists(1,1), (/s2, h2, s1, h1/), hh_shortcut(0))
tmp_array = (/s2, h2, s1, h1/)
end if
if(f == -1) return
f = searchExc(hh_exists(1,1), tmp_array, hh_shortcut(0))
if(p1 + (s1-1)*mo_tot_num < p2 + (s2-1)*mo_tot_num) then
f = searchExc(pp_exists(1,hh_shortcut(f)), (/s1, p1, s2, p2/), hh_shortcut(f+1)-hh_shortcut(f))
tmp_array = (/s1, p1, s2, p2/)
else
f = searchExc(pp_exists(1,hh_shortcut(f)), (/s2, p2, s1, p1/), hh_shortcut(f+1)-hh_shortcut(f))
tmp_array = (/s2, p2, s1, p1/)
end if
if(f /= -1) is_generable = .true.
f = searchExc(pp_exists(1,hh_shortcut(f)), tmp_array, hh_shortcut(f+1)-hh_shortcut(f))
is_generable = (f /= -1)
end function
@ -542,187 +544,209 @@ END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [ double precision, dIj_unique, (hh_shortcut(hh_shortcut(0)+1)-1, N_states) ]
implicit none
logical :: ok
integer :: i, j, k, s, II, pp, hh, ind, wk, nex, a_col, at_row
integer, external :: searchDet, unsortedSearchDet
integer(bit_kind) :: myDet(N_int, 2), myMask(N_int, 2)
integer :: N, INFO, AtA_size, r1, r2
double precision , allocatable:: B(:), AtB(:), AtA_val(:), A_val(:,:), x(:), x_new(:), A_val_mwen(:)
double precision :: t, norm, cx
integer, allocatable :: A_ind(:,:), lref(:), AtA_ind(:), A_ind_mwen(:), col_shortcut(:), N_col(:)
nex = hh_shortcut(hh_shortcut(0)+1)-1
print *, "TI", nex, N_det_non_ref
allocate(A_ind(N_det_ref+1, nex), A_val(N_det_ref+1, nex))
allocate(AtA_ind(N_det_ref * nex), AtA_val(N_det_ref * nex)) !!!!! MAY BE TOO SMALL ? !!!!!!!!
allocate(x(nex), AtB(nex))
allocate(A_val_mwen(nex), A_ind_mwen(nex))
allocate(N_col(nex), col_shortcut(nex), B(N_det_non_ref))
allocate (x_new(nex))
do s = 1, N_states
A_val = 0d0
A_ind = 0
AtA_ind = 0
AtA_val = 0d0
x = 0d0
AtB = 0d0
A_val_mwen = 0d0
A_ind_mwen = 0
N_col = 0
col_shortcut = 0
B = 0d0
x_new = 0d0
!$OMP PARALLEL DO schedule(static,10) default(none) shared(psi_non_ref, hh_exists, pp_exists, N_int, A_val, A_ind) &
!$OMP shared(s, hh_shortcut, psi_ref_coef, N_det_non_ref, psi_non_ref_sorted, psi_non_ref_sorted_idx, psi_ref, N_det_ref) &
!$OMP private(lref, pp, II, ok, myMask, myDet, ind, wk)
do hh = 1, hh_shortcut(0)
do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
allocate(lref(N_det_non_ref))
lref = 0
do II = 1, N_det_ref
call apply_hole(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
if(.not. ok) cycle
call apply_particle(myMask, pp_exists(1, pp), myDet, ok, N_int)
if(.not. ok) cycle
ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
if(ind /= -1) then
lref(psi_non_ref_sorted_idx(ind)) = II
end if
end do
wk = 0
do i=1, N_det_non_ref
if(lref(i) /= 0) then
wk += 1
A_val(wk, pp) = psi_ref_coef(lref(i), s)
A_ind(wk, pp) = i
end if
end do
deallocate(lref)
end do
end do
!$OMP END PARALLEL DO
AtB = 0d0
AtA_size = 0
wk = 0
col_shortcut = 0
N_col = 0
!$OMP PARALLEL DO schedule(dynamic, 100) default(none) shared(k, psi_non_ref_coef, A_ind, A_val, x, N_det_ref, nex, N_det_non_ref) &
!$OMP private(at_row, a_col, t, i, r1, r2, wk, A_ind_mwen, A_val_mwen) &
!$OMP shared(col_shortcut, N_col, AtB, AtA_size, AtA_val, AtA_ind, s)
do at_row = 1, nex
wk = 0
if(mod(at_row, 10000) == 0) print *, "AtA", at_row, "/", nex
do i=1,N_det_ref
if(A_ind(i, at_row) == 0) exit
AtB(at_row) = AtB(at_row) + psi_non_ref_coef(A_ind(i, at_row), s) * A_val(i, at_row)
end do
do a_col = 1, nex
t = 0d0
r1 = 1
r2 = 1
do while ((A_ind(r1, at_row) /= 0).and.(A_ind(r2, a_col) /= 0))
if(A_ind(r1, at_row) < A_ind(r2, a_col)) then
r1 += 1
else if(A_ind(r1, at_row) > A_ind(r2, a_col)) then
r2 += 1
else
t = t - A_val(r1, at_row) * A_val(r2, a_col)
r1 += 1
r2 += 1
end if
end do
if(a_col == at_row) then
t = (t + 1d0)
end if
if(t /= 0d0) then
wk += 1
A_ind_mwen(wk) = a_col
A_val_mwen(wk) = t
end if
end do
if(wk /= 0) then
!$OMP CRITICAL
col_shortcut(at_row) = AtA_size+1
N_col(at_row) = wk
AtA_ind(AtA_size+1:AtA_size+wk) = A_ind_mwen(:wk)
AtA_val(AtA_size+1:AtA_size+wk) = A_val_mwen(:wk)
AtA_size += wk
!$OMP END CRITICAL
end if
end do
x = AtB
if(AtA_size > size(AtA_val)) stop "SIZA"
print *, "ATA SIZE", ata_size
integer :: iproc, omp_get_thread_num
iproc = omp_get_thread_num()
do i=1,nex
x_new(i) = 0.D0
enddo
do k=0,100000
!$OMP PARALLEL DO default(shared)
do i=1,nex
x_new(i) = AtB(i)
enddo
!$OMP PARALLEL DO default(shared) private(cx, i)
do a_col = 1, nex
cx = 0d0
do i=col_shortcut(a_col), col_shortcut(a_col) + N_col(a_col) - 1
cx += x(AtA_ind(i)) * AtA_val(i)
BEGIN_PROVIDER [ double precision, dIj_unique, (hh_shortcut(hh_shortcut(0)+1)-1, N_states) ]
&BEGIN_PROVIDER [ double precision, rho_mrcc, (N_det_non_ref, N_states) ]
implicit none
logical :: ok
integer :: i, j, k, s, II, pp, hh, ind, wk, nex, a_col, at_row
integer, external :: searchDet, unsortedSearchDet
integer(bit_kind) :: myDet(N_int, 2), myMask(N_int, 2)
integer :: N, INFO, AtA_size, r1, r2
double precision , allocatable :: AtB(:), AtA_val(:), A_val(:,:), x(:), x_new(:), A_val_mwen(:)
double precision :: t, norm, cx, res
integer, allocatable :: A_ind(:,:), lref(:), AtA_ind(:), A_ind_mwen(:), col_shortcut(:), N_col(:)
nex = hh_shortcut(hh_shortcut(0)+1)-1
print *, "TI", nex, N_det_non_ref
allocate(A_ind(N_det_ref+1, nex), A_val(N_det_ref+1, nex))
allocate(AtA_ind(N_det_ref * nex), AtA_val(N_det_ref * nex)) !!!!! MAY BE TOO SMALL ? !!!!!!!!
allocate(x(nex), AtB(nex))
allocate(A_val_mwen(nex), A_ind_mwen(nex))
allocate(N_col(nex), col_shortcut(nex))
allocate (x_new(nex))
do s = 1, N_states
A_val = 0d0
A_ind = 0
AtA_ind = 0
AtA_val = 0d0
x = 0d0
A_val_mwen = 0d0
A_ind_mwen = 0
N_col = 0
col_shortcut = 0
!$OMP PARALLEL DO schedule(static,10) default(none) shared(psi_non_ref, hh_exists, pp_exists, N_int, A_val, A_ind)&
!$OMP shared(s, hh_shortcut, psi_ref_coef, N_det_non_ref, psi_non_ref_sorted, psi_non_ref_sorted_idx, psi_ref, N_det_ref)&
!$OMP private(lref, pp, II, ok, myMask, myDet, ind, wk)
do hh = 1, hh_shortcut(0)
do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
allocate(lref(N_det_non_ref))
lref = 0
do II = 1, N_det_ref
call apply_hole(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
if(.not. ok) cycle
call apply_particle(myMask, pp_exists(1, pp), myDet, ok, N_int)
if(.not. ok) cycle
ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
if(ind /= -1) then
lref(psi_non_ref_sorted_idx(ind)) = II
end if
end do
wk = 0
do i=1, N_det_non_ref
if(lref(i) /= 0) then
wk += 1
A_val(wk, pp) = psi_ref_coef(lref(i), s)
A_ind(wk, pp) = i
end if
end do
deallocate(lref)
end do
end do
x_new(a_col) += cx
!$OMP END PARALLEL DO
AtB = 0d0
AtA_size = 0
wk = 0
col_shortcut = 0
N_col = 0
!$OMP PARALLEL DO schedule(dynamic, 100) default(none) shared(k, psi_non_ref_coef, A_ind, A_val, x, N_det_ref, nex, N_det_non_ref)&
!$OMP private(at_row, a_col, t, i, r1, r2, wk, A_ind_mwen, A_val_mwen)&
!$OMP shared(col_shortcut, N_col, AtB, AtA_size, AtA_val, AtA_ind, s)
do at_row = 1, nex
wk = 0
if(mod(at_row, 10000) == 0) print *, "AtA", at_row, "/", nex
do i=1,N_det_ref
if(A_ind(i, at_row) == 0) exit
AtB(at_row) = AtB(at_row) + psi_non_ref_coef(A_ind(i, at_row), s) * A_val(i, at_row)
end do
do a_col = 1, nex
t = 0d0
r1 = 1
r2 = 1
do while ((A_ind(r1, at_row) /= 0).and.(A_ind(r2, a_col) /= 0))
if(A_ind(r1, at_row) < A_ind(r2, a_col)) then
r1 += 1
else if(A_ind(r1, at_row) > A_ind(r2, a_col)) then
r2 += 1
else
t = t - A_val(r1, at_row) * A_val(r2, a_col)
r1 += 1
r2 += 1
end if
end do
if(a_col == at_row) then
t = (t + 1d0)
end if
if(t /= 0d0) then
wk += 1
A_ind_mwen(wk) = a_col
A_val_mwen(wk) = t
end if
end do
if(wk /= 0) then
!$OMP CRITICAL
col_shortcut(at_row) = AtA_size+1
N_col(at_row) = wk
AtA_ind(AtA_size+1:AtA_size+wk) = A_ind_mwen(:wk)
AtA_val(AtA_size+1:AtA_size+wk) = A_val_mwen(:wk)
AtA_size += wk
!$OMP END CRITICAL
end if
end do
if(AtA_size > size(AtA_val)) stop "SIZA"
print *, "ATA SIZE", ata_size
do i=1,nex
x(i) = AtB(i)
enddo
do k=0,100000
!$OMP PARALLEL default(shared) private(cx, i, j, a_col)
!$OMP DO
do i=1,N_det_non_ref
rho_mrcc(i,s) = 0.d0
enddo
!$OMP END DO
!$OMP DO
do a_col = 1, nex
cx = 0d0
do i=col_shortcut(a_col), col_shortcut(a_col) + N_col(a_col) - 1
cx = cx + x(AtA_ind(i)) * AtA_val(i)
end do
x_new(a_col) = AtB(a_col) + cx
end do
!$OMP END DO
!$OMP END PARALLEL
res = 0.d0
do a_col=1,nex
do j=1,N_det_non_ref
i = A_ind(j,a_col)
if (i==0) exit
rho_mrcc(i,s) = rho_mrcc(i,s) + A_val(j,a_col) * X_new(a_col)
enddo
res = res + (X_new(a_col) - X(a_col))**2
X(a_col) = X_new(a_col)
end do
if(mod(k, 100) == 0) then
print *, "residu ", k, res
end if
if(res < 1d-10) exit
end do
norm = 0.d0
do i=1,N_det_non_ref
norm = norm + rho_mrcc(i,s)*rho_mrcc(i,s)
enddo
do i=1,N_det_ref
norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
enddo
print *, k, "res : ", res, "norm : ", sqrt(norm)
dIj_unique(:size(X), s) = X(:)
norm = 0.d0
do i=1,N_det_ref
norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
enddo
double precision :: f
do i=1,N_det_non_ref
f = psi_non_ref_coef(i,s) / rho_mrcc(i,s)
! Avoid numerical instabilities
f = min(f, 3.d0)
f = max(f,-3.d0)
! norm = norm + (psi_non_ref_coef(i,s) * f * rho_mrcc(i,s))
norm = norm + ( f * rho_mrcc(i,s))**2
rho_mrcc(i,s) = f
enddo
print *, '<Psi | (1+T) Psi_0> = ', norm
f = 1.d0/norm
norm = 0.d0
do i=1,N_det_ref
norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
enddo
do i=1,N_det_non_ref
rho_mrcc(i,s) = rho_mrcc(i,s) * f
enddo
end do
!$OMP END PARALLEL DO
double precision :: norm_cas
norm_cas = 0d0
do i = 1, N_det_ref
norm_cas += psi_ref_coef(i,s)**2
end do
norm = 0d0
t = 0d0
do j=1, size(X)
t = t + X_new(j) * X_new(j)
end do
t = (1d0 - norm_cas ) / t
x_new = x_new * sqrt(t)
do j=1, size(X)
norm += (X_new(j) - X(j))**2
x(j) = x_new(j)
end do
if(mod(k, 100) == 0) then
print *, "residu ", k, norm, "norm t", sqrt(t)
end if
if(norm < 1d-16) exit
end do
print *, "CONVERGENCE : ", norm
dIj_unique(:size(X), s) = X(:)
end do
print *, "done"
print *, "done"
END_PROVIDER
@ -750,6 +774,7 @@ double precision function get_dij_index(II, i, s, Nint)
if(lambda_type == 0) then
get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint)
get_dij_index = get_dij_index * rho_mrcc(i,s)
else
call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi)
get_dij_index = HIi * lambda_mrcc(s, i)
@ -767,6 +792,7 @@ double precision function get_dij(det1, det2, s, Nint)
integer, external :: searchExc
logical, external :: excEq
double precision :: phase
integer*2 :: tmp_array(4)
get_dij = 0d0
call get_excitation(det1, det2, exc, degree, phase, Nint)
@ -787,18 +813,21 @@ double precision function get_dij(det1, det2, s, Nint)
end if
if(h1 + (s1-1)*mo_tot_num < h2 + (s2-1)*mo_tot_num) then
f = searchExc(hh_exists(1,1), (/s1, h1, s2, h2/), hh_shortcut(0))
tmp_array = (/s1, h1, s2, h2/)
else
f = searchExc(hh_exists(1,1), (/s2, h2, s1, h1/), hh_shortcut(0))
tmp_array = (/s2, h2, s1, h1/)
end if
f = searchExc(hh_exists(1,1), tmp_array, hh_shortcut(0))
if(f == -1) return
if(p1 + (s1-1)*mo_tot_num < p2 + (s2-1)*mo_tot_num) then
t = searchExc(pp_exists(1,hh_shortcut(f)), (/s1, p1, s2, p2/), hh_shortcut(f+1)-hh_shortcut(f))
tmp_array = (/s1, p1, s2, p2/)
else
t = searchExc(pp_exists(1,hh_shortcut(f)), (/s2, p2, s1, p1/), hh_shortcut(f+1)-hh_shortcut(f))
tmp_array = (/s2, p2, s1, p1/)
end if
t = searchExc(pp_exists(1,hh_shortcut(f)), tmp_array, hh_shortcut(f+1)-hh_shortcut(f))
if(t /= -1) then
get_dij = dIj_unique(t - 1 + hh_shortcut(f), s)
end if

18
plugins/Selectors_full/selectors.irp.f
View File

@ -48,7 +48,21 @@ END_PROVIDER
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_selectors_diag_h_mat, (psi_selectors_size) ]
BEGIN_PROVIDER [ double precision, psi_selectors_coef_transp, (N_states,psi_selectors_size) ]
implicit none
BEGIN_DOC
! Transposed psi_selectors
END_DOC
integer :: i,k
do i=1,N_det_selectors
do k=1,N_states
psi_selectors_coef_transp(k,i) = psi_selectors_coef(i,k)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_selectors_diag_h_mat, (psi_selectors_size) ]
implicit none
BEGIN_DOC
! Diagonal elements of the H matrix for each selectors
@ -58,6 +72,6 @@ END_PROVIDER
do i = 1, N_det_selectors
psi_selectors_diag_h_mat(i) = diag_H_mat_elem(psi_selectors(1,1,i),N_int)
enddo
END_PROVIDER
END_PROVIDER

2
plugins/Selectors_full/zmq.irp.f
View File

@ -79,7 +79,7 @@ subroutine zmq_get_psi(zmq_to_qp_run_socket, worker_id, energy, size_energy)
integer :: N_states_read, N_det_read, psi_det_size_read
integer :: N_det_selectors_read, N_det_generators_read
read(msg(14:rc),*) rc, N_states_read, N_det_read, psi_det_size_read, &
N_det_selectors_read, N_det_generators_read
N_det_generators_read, N_det_selectors_read
if (rc /= worker_id) then
print *, 'Wrong worker ID'
stop 'error'

2
plugins/mrcepa0/dressing.irp.f
View File

@ -23,7 +23,7 @@ use bitmasks
do gen= 1, N_det_generators
allocate(buf(N_int, 2, N_det_non_ref))
iproc = omp_get_thread_num() + 1
if(mod(gen, 10) == 0) print *, "mrcc ", gen, "/", N_det_generators
if(mod(gen, 1000) == 0) print *, "mrcc ", gen, "/", N_det_generators
do h=1, hh_shortcut(0)
call apply_hole(psi_det_generators(1,1,gen), hh_exists(1, h), mask, ok, N_int)
if(.not. ok) cycle

2
src/Determinants/H_apply_zmq.template.f
View File

@ -136,7 +136,7 @@ subroutine $subroutine_slave(thread, iproc)
pt2 = 0.d0
norm_pert = 0.d0
H_pert_diag = 0.d0
H_pert_diag = 0.d0
! Create bit masks for holes and particles
do ispin=1,2

2
src/Integrals_Bielec/ao_bi_integrals.irp.f
View File

@ -372,6 +372,8 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
write(task,*) "triangle ", l
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
enddo
call zmq_set_running(zmq_to_qp_run_socket)
PROVIDE nproc
!$OMP PARALLEL DEFAULT(private) num_threads(nproc+1)

124
src/ZMQ/utils.irp.f
View File

@ -143,19 +143,19 @@ function new_zmq_to_qp_run_socket()
stop 'Unable to create zmq req socket'
endif
rc = f77_zmq_connect(new_zmq_to_qp_run_socket, trim(qp_run_address)//':'//trim(zmq_port(0)))
if (rc /= 0) then
stop 'Unable to connect new_zmq_to_qp_run_socket'
endif
rc = f77_zmq_setsockopt(new_zmq_to_qp_run_socket, ZMQ_SNDTIMEO, 120000, 4)
if (rc /= 0) then
stop 'Unable to set send timout in new_zmq_to_qp_run_socket'
stop 'Unable to set send timeout in new_zmq_to_qp_run_socket'
endif
rc = f77_zmq_setsockopt(new_zmq_to_qp_run_socket, ZMQ_RCVTIMEO, 120000, 4)
if (rc /= 0) then
stop 'Unable to set recv timout in new_zmq_to_qp_run_socket'
stop 'Unable to set recv timeout in new_zmq_to_qp_run_socket'
endif
rc = f77_zmq_connect(new_zmq_to_qp_run_socket, trim(qp_run_address)//':'//trim(zmq_port(0)))
if (rc /= 0) then
stop 'Unable to connect new_zmq_to_qp_run_socket'
endif
end
@ -182,18 +182,6 @@ function new_zmq_pair_socket(bind)
stop 'Unable to create zmq pair socket'
endif
if (bind) then
rc = f77_zmq_bind(new_zmq_pair_socket,zmq_socket_pair_inproc_address)
if (rc /= 0) then
print *, 'f77_zmq_bind(new_zmq_pair_socket, zmq_socket_pair_inproc_address)'
stop 'error'
endif
else
rc = f77_zmq_connect(new_zmq_pair_socket,zmq_socket_pair_inproc_address)
if (rc /= 0) then
stop 'Unable to connect new_zmq_pair_socket'
endif
endif
rc = f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_SNDHWM, 1, 4)
if (rc /= 0) then
@ -215,6 +203,19 @@ function new_zmq_pair_socket(bind)
stop 'f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_LINGER, 60000, 4)'
endif
if (bind) then
rc = f77_zmq_bind(new_zmq_pair_socket,zmq_socket_pair_inproc_address)
if (rc /= 0) then
print *, 'f77_zmq_bind(new_zmq_pair_socket, zmq_socket_pair_inproc_address)'
stop 'error'
endif
else
rc = f77_zmq_connect(new_zmq_pair_socket,zmq_socket_pair_inproc_address)
if (rc /= 0) then
stop 'Unable to connect new_zmq_pair_socket'
endif
endif
end
@ -246,7 +247,12 @@ function new_zmq_pull_socket()
stop 'Unable to set ZMQ_LINGER on pull socket'
endif
rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,1000,4)
rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVBUF,100000000,4)
if (rc /= 0) then
stop 'Unable to set ZMQ_RCVBUF on pull socket'
endif
rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,1,4)
if (rc /= 0) then
stop 'Unable to set ZMQ_RCVHWM on pull socket'
endif
@ -294,11 +300,16 @@ function new_zmq_push_socket(thread)
stop 'Unable to set ZMQ_LINGER on push socket'
endif
rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,1000,4)
rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,1,4)
if (rc /= 0) then
stop 'Unable to set ZMQ_SNDHWM on push socket'
endif
rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDBUF,100000000,4)
if (rc /= 0) then
stop 'Unable to set ZMQ_RCVBUF on push socket'
endif
rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_IMMEDIATE,1,4)
if (rc /= 0) then
stop 'Unable to set ZMQ_IMMEDIATE on push socket'
@ -346,6 +357,11 @@ function new_zmq_sub_socket()
stop 'Unable to set timeout in new_zmq_sub_socket'
endif
rc = f77_zmq_setsockopt(new_zmq_sub_socket,ZMQ_CONFLATE,1,4)
if (rc /= 0) then
stop 'Unable to set conflate in new_zmq_sub_socket'
endif
rc = f77_zmq_setsockopt(new_zmq_sub_socket,ZMQ_SUBSCRIBE,"",0)
if (rc /= 0) then
stop 'Unable to subscribe new_zmq_sub_socket'
@ -393,10 +409,10 @@ subroutine end_zmq_pair_socket(zmq_socket_pair)
! stop 'error'
! endif
rc = f77_zmq_setsockopt(zmq_socket_pair,ZMQ_LINGER,0,4)
if (rc /= 0) then
stop 'Unable to set ZMQ_LINGER on zmq_socket_pair'
endif
! rc = f77_zmq_setsockopt(zmq_socket_pair,0ZMQ_LINGER,1000,4)
! if (rc /= 0) then
! stop 'Unable to set ZMQ_LINGER on zmq_socket_pair'
! endif
rc = f77_zmq_close(zmq_socket_pair)
if (rc /= 0) then
@ -430,12 +446,12 @@ subroutine end_zmq_pull_socket(zmq_socket_pull)
! stop 'error'
! endif
call sleep(1) ! see https://github.com/zeromq/libzmq/issues/1922
! call sleep(1) ! see https://github.com/zeromq/libzmq/issues/1922
rc = f77_zmq_setsockopt(zmq_socket_pull,ZMQ_LINGER,0,4)
if (rc /= 0) then
stop 'Unable to set ZMQ_LINGER on zmq_socket_pull'
endif
! rc = f77_zmq_setsockopt(zmq_socket_pull,ZMQ_LINGER,10000,4)
! if (rc /= 0) then
! stop 'Unable to set ZMQ_LINGER on zmq_socket_pull'
! endif
rc = f77_zmq_close(zmq_socket_pull)
if (rc /= 0) then
@ -472,10 +488,10 @@ subroutine end_zmq_push_socket(zmq_socket_push,thread)
endif
rc = f77_zmq_setsockopt(zmq_socket_push,ZMQ_LINGER,0,4)
if (rc /= 0) then
stop 'Unable to set ZMQ_LINGER on push socket'
endif
! rc = f77_zmq_setsockopt(zmq_socket_push,ZMQ_LINGER,20000,4)
! if (rc /= 0) then
! stop 'Unable to set ZMQ_LINGER on push socket'
! endif
rc = f77_zmq_close(zmq_socket_push)
if (rc /= 0) then
@ -535,6 +551,34 @@ subroutine new_parallel_job(zmq_to_qp_run_socket,name_in)
end
subroutine zmq_set_running(zmq_to_qp_run_socket)
use f77_zmq
implicit none
BEGIN_DOC
! Set the job to Running in QP-run
END_DOC
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
character*(512) :: message
integer :: rc, sze
message = 'set_running'
sze = len(trim(message))
rc = f77_zmq_send(zmq_to_qp_run_socket,message,sze,0)
if (rc /= sze) then
print *, irp_here, ':f77_zmq_send(zmq_to_qp_run_socket,message,sze,0)'
stop 'error'
endif
rc = f77_zmq_recv(zmq_to_qp_run_socket,message,510,0)
message = trim(message(1:rc))
if (message(1:2) /= 'ok') then
print *, 'Unable to set qp_run to Running'
stop 1
endif
end
subroutine end_parallel_job(zmq_to_qp_run_socket,name_in)
use f77_zmq
@ -584,7 +628,6 @@ subroutine connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
character*(512) :: message
character*(128) :: reply, state, address
integer :: rc
if (thread == 1) then
rc = f77_zmq_send(zmq_to_qp_run_socket, "connect inproc", 14, 0)
if (rc /= 14) then
@ -601,6 +644,10 @@ subroutine connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
message = trim(message(1:rc))
if(message(1:5) == "error") then
worker_id = -1
return
end if
read(message,*) reply, state, worker_id, address
if ( (trim(reply) /= 'connect_reply') .and. &
(trim(state) /= trim(zmq_state)) ) then
@ -609,7 +656,6 @@ subroutine connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
print *, 'Address: ', trim(address)
stop -1
endif
end
subroutine disconnect_from_taskserver(zmq_to_qp_run_socket, &
@ -774,7 +820,7 @@ subroutine end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
! stop 'error'
! endif
rc = f77_zmq_setsockopt(zmq_to_qp_run_socket,ZMQ_LINGER,0,4)
rc = f77_zmq_setsockopt(zmq_to_qp_run_socket,ZMQ_LINGER,1000,4)
if (rc /= 0) then
stop 'Unable to set ZMQ_LINGER on zmq_to_qp_run_socket'
endif
@ -841,8 +887,8 @@ subroutine wait_for_state(state_wait,state)
integer :: rc
zmq_socket_sub = new_zmq_sub_socket()
state = "Waiting"
do while (state /= state_wait .and. state /= "Stopped")
state = 'Waiting'
do while (trim(state) /= trim(state_wait) .and. trim(state) /= 'Stopped')
rc = f77_zmq_recv( zmq_socket_sub, state, 64, 0)
if (rc > 0) then
state = trim(state(1:rc))