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Code Issues Releases Wiki Activity

working - no pt2

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This commit is contained in:
Yann Garniron 2016-07-19 15:00:20 +02:00
parent 59ace2439e
commit bf1248eb86
3 changed files with 268 additions and 126 deletions
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140
plugins/Full_CI_ZMQ/fci_zmq.irp.f
View File

@ -9,7 +9,6 @@ program fci_zmq
integer :: N_st, degree
N_st = N_states
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
character*(64) :: perturbation
pt2 = 1.d0
diag_algorithm = "Lapack"
@ -32,24 +31,15 @@ program fci_zmq
endif
double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
double precision :: E_CI_before(N_states)
provide selection_criterion
if(read_wf)then
call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
h = diag_H_mat_elem(psi_det(1,1,N_det),N_int)
selection_criterion = dabs(psi_coef(N_det,1) * (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0
soft_touch selection_criterion
endif
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)
!selection_criterion = 1d-7
print *, selection_criterion, "+++++++++++++++++++++++++++++++++++++++", N_det
n_det_before = N_det
! call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
call ZMQ_selection()
call ZMQ_selection(max(N_det, 1000-N_det))
PROVIDE psi_coef
PROVIDE psi_det
PROVIDE psi_det_sorted
@ -62,9 +52,7 @@ program fci_zmq
endif
call diagonalize_CI
call save_wavefunction
if(n_det_before == N_det)then
selection_criterion = selection_criterion * 0.1d0
endif
print *, 'N_det = ', N_det
print *, 'N_states = ', N_states
do k = 1, N_states
@ -113,47 +101,101 @@ 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
subroutine ZMQ_selection(N)
use f77_zmq
use selection_types
PROVIDE ci_electronic_energy
PROVIDE nproc
!$OMP PARALLEL PRIVATE(i,ithread,zmq_socket_push) num_threads(nproc+1)
ithread = omp_get_thread_num()
if (ithread == 0) then
call receive_selected_determinants()
else
zmq_socket_push = new_zmq_push_socket(1)
do i=ithread,N_det_generators,nproc
print *, i, "/", N_det_generators
call select_connected(i, max(100, N_det), ci_electronic_energy,zmq_socket_push)
enddo
if (ithread == 1) then
integer :: rc
rc = f77_zmq_send(zmq_socket_push,0,1,0)
if (rc /= 1) then
stop 'Error sending termination signal'
endif
implicit none
character*(512) :: task
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer, intent(in) :: N
type(selection_buffer) :: b
integer :: i
integer, external :: omp_get_thread_num
call new_parallel_job(zmq_to_qp_run_socket,'selection')
call create_selection_buffer(N, N*2, b)
do i=1, N_det_generators
write(task,*) i, N
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
end do
provide nproc
!$OMP PARALLEL DEFAULT(none) SHARED(b) PRIVATE(i) NUM_THREADS(nproc+1)
i = omp_get_thread_num()
if (i==0) then
call selection_collector(b)
else
call selection_dressing_slave_inproc(i)
endif
call end_zmq_push_socket(zmq_socket_push, 1)
endif
!$OMP END PARALLEL
call copy_H_apply_buffer_to_wf()
!$OMP END PARALLEL
call end_parallel_job(zmq_to_qp_run_socket, 'selection')
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)
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

248
plugins/Full_CI_ZMQ/selection.irp.f
View File

@ -1,28 +1,126 @@
subroutine selection_slave(thread,iproc)
use f77_zmq
use selection_types
implicit none
integer, intent(in) :: thread, iproc
integer :: rc, i
integer :: worker_id, task_id(100), ctask, ltask
character*(512) :: task
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer(ZMQ_PTR), external :: new_zmq_push_socket
integer(ZMQ_PTR) :: zmq_socket_push
type(selection_buffer) :: buf
logical :: done
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)
buf%N = 0
ctask = 1
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(buf%N == 0) call create_selection_buffer(N, N*2, buf)
call select_connected(i_generator,ci_electronic_energy,buf) !! ci_electronic_energy ??
end if
if(done) ctask = ctask - 1
if(done .or. ctask == size(task_id)) then
if(ctask > 0) call push_selection_results(zmq_socket_push, buf, task_id(1), ctask)
do i=1, ctask
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i))
end do
ctask = 0
end if
if(done) exit
ctask = ctask + 1
end do
call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_push_socket(zmq_socket_push,thread)
end subroutine
subroutine select_connected(i_generator,N,E0,zmq_socket_push)
subroutine push_selection_results(zmq_socket_push, b, task_id, ntask)
use f77_zmq
use selection_types
implicit none
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
type(selection_buffer), intent(inout) :: b
integer, intent(in) :: ntask, task_id(*)
integer :: rc
call sort_selection_buffer(b)
rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)
rc = f77_zmq_send( zmq_socket_push, b%val(1), 8*b%cur, ZMQ_SNDMORE)
rc = f77_zmq_send( zmq_socket_push, b%det(1,1,1), bit_kind*N_int*2*b%cur, ZMQ_SNDMORE)
rc = f77_zmq_send( zmq_socket_push, ntask, 4, ZMQ_SNDMORE)
rc = f77_zmq_send( zmq_socket_push, task_id(1), ntask*4, 0)
end subroutine
subroutine pull_selection_results(zmq_socket_pull, val, det, N, task_id, ntask)
use f77_zmq
use selection_types
implicit none
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
double precision, intent(out) :: val(*)
integer(bit_kind), intent(out) :: det(N_int, 2, *)
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, val(1), 8*N, ZMQ_SNDMORE)
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, ntask, 4, ZMQ_SNDMORE)
rc = f77_zmq_recv( zmq_socket_pull, task_id(1), ntask*4, 0)
end subroutine
subroutine select_connected(i_generator,E0,b)
use f77_zmq
use bitmasks
use selection_types
implicit none
integer, intent(in) :: i_generator
integer, intent(in) :: N
type(selection_buffer), intent(inout) :: b
integer :: k,l
double precision, intent(in) :: E0(N_states)
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
BEGIN_DOC
! Select determinants connected to i_det by H
END_DOC
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)
integer :: k,l
type(selection_buffer) :: buf
call create_selection_buffer(N, N*2, buf)
buf%mini = 1d-7
do l=1,N_generators_bitmask
do k=1,N_int
hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole,l), psi_det_generators(k,1,i_generator))
@ -35,22 +133,9 @@ subroutine select_connected(i_generator,N,E0,zmq_socket_push)
particle_mask(k,:) = hole_mask(k,:)
enddo
call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,buf)
call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,buf)
call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,b)
call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,b)
enddo
call sort_selection_buffer(buf)
! integer :: rc
! rc = f77_zmq_send(zmq_socket_push, exc_det, msg_size,0)
! if (rc /= msg_size) then
! stop 'Unable to send selected determinant'
! endif
! do k=1,buf%cur
! print *, buf%val(k)
! call debug_det(buf%det(1,1,k), N_int)
! end do
end
@ -62,6 +147,7 @@ subroutine create_selection_buffer(N, siz, res)
type(selection_buffer), intent(out) :: res
allocate(res%det(N_int, 2, siz), res%val(siz))
res%val = 0d0
res%det = 0_8
res%N = N
@ -102,6 +188,7 @@ subroutine sort_selection_buffer(b)
nmwen = min(b%N, b%cur)
allocate(iorder(b%cur), detmp(N_int, 2, nmwen), absval(b%cur), vals(nmwen))
absval = -dabs(b%val(:b%cur))
do i=1,b%cur
@ -122,40 +209,49 @@ subroutine sort_selection_buffer(b)
end subroutine
subroutine receive_selected_determinants()
subroutine selection_collector(b)
use f77_zmq
use selection_types
use bitmasks
implicit none
BEGIN_DOC
! Receive via ZMQ the selected determinants
END_DOC
integer(ZMQ_PTR) :: zmq_socket_pull
integer(ZMQ_PTR), external :: new_zmq_pull_socket
integer(bit_kind) :: received_det(N_int,2), shtak(N_int, 2, 10000)
integer :: msg_size, rc
integer :: acc, j, robin
acc = 0
robin = 0
msg_size = bit_kind*N_int*2
type(selection_buffer), intent(inout) :: b
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer(ZMQ_PTR), external :: new_zmq_pull_socket
integer(ZMQ_PTR) :: zmq_socket_pull
zmq_socket_pull = new_zmq_pull_socket()
integer :: msg_size, rc, more
integer :: acc, i, j, robin, N, ntask
double precision, allocatable :: val(:)
integer(bit_kind), allocatable :: det(:,:,:)
integer, allocatable :: task_id(:)
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
zmq_socket_pull = new_zmq_pull_socket()
allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det))
more = 1
do while (more == 1)
call pull_selection_results(zmq_socket_pull, val(1), det(1,1,1), N, task_id, ntask)
do i=1, N
call add_to_selection_buffer(b, det(1,1,i), val(i))
end do
do i=1, ntask
if (task_id(i) /= 0) then
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
endif
end do
end do
grab : do while (f77_zmq_recv(zmq_socket_pull, received_det, msg_size, 0) == msg_size)
acc += 1
shtak(:,:,acc) = received_det
if(acc == size(shtak, 3)) then
call fill_H_apply_buffer_no_selection(acc,shtak,N_int,robin)
acc = 0
robin += 1
if(robin == nproc) robin = 0
end if
end do grab
call fill_H_apply_buffer_no_selection(acc,shtak,N_int,robin)
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_pull_socket(zmq_socket_pull)
end
call sort_selection_buffer(b)
end subroutine
subroutine select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,buf)
use f77_zmq
@ -297,24 +393,22 @@ subroutine select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,b
i_H_psi_value(:) = i_H_psi_value(:) + i_H_psi_value2(:)
double precision :: Hii, diag_H_mat_elem_fock
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),exc_det,fock_diag_tmp,N_int)
double precision :: delta_E, e_pert
double precision :: delta_E, e_pert(N_states), e_pertm
e_pert(:) = 0d0
e_pertm = 0d0
do k=1,N_states
if (i_H_psi_value(k) == 0.d0) cycle
delta_E = E0(k) - Hii
if (delta_E < 0.d0) then
e_pert = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E)
e_pert(k) = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E)
else
e_pert = 0.5d0 * ( dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E)
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) >= buf%mini) then
call add_to_selection_buffer(buf, exc_det, e_pert)
endif
if(dabs(e_pert(k)) > dabs(e_pertm)) e_pertm = e_pert(k)
enddo
call add_to_selection_buffer(buf, exc_det, e_pertm)
endif
! Reset exc_det
@ -522,11 +616,16 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,
c2 = ptr_futur_tmicrolist(p2)
do while(.true.)
if(c1 >= ptr_tmicrolist(p1+1) .or. c2 >= ptr_tmicrolist(p2+1)) then
call i_H_psi(exc_det,tmicrolist(1,1,c1),psi_coef_tmicrolist(c1, 1),N_int, ptr_tmicrolist(p1+1)-c1 ,psi_selectors_size*4,N_states,i_H_psi_value2)
i_H_psi_value = i_H_psi_value + i_H_psi_value2
if(ptr_tmicrolist(p1+1) /= c1) then
call i_H_psi(exc_det,tmicrolist(1,1,c1),psi_coef_tmicrolist(c1, 1),N_int, ptr_tmicrolist(p1+1)-c1 ,psi_selectors_size*4,N_states,i_H_psi_value2)
i_H_psi_value = i_H_psi_value + i_H_psi_value2
end if
if(ptr_tmicrolist(p2+1) /= c2) then
call i_H_psi(exc_det,tmicrolist(1,1,c2),psi_coef_tmicrolist(c2, 1),N_int, ptr_tmicrolist(p2+1)-c2 ,psi_selectors_size*4,N_states,i_H_psi_value2)
i_H_psi_value = i_H_psi_value + i_H_psi_value2
endif
call i_H_psi(exc_det,tmicrolist(1,1,c2),psi_coef_tmicrolist(c2, 1),N_int, ptr_tmicrolist(p2+1)-c2 ,psi_selectors_size*4,N_states,i_H_psi_value2)
i_H_psi_value = i_H_psi_value + i_H_psi_value2
exit
endif
@ -548,22 +647,23 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,
double precision :: Hii, diag_H_mat_elem_fock
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),exc_det,fock_diag_tmp,N_int)
double precision :: delta_E, e_pert
double precision :: delta_E, e_pert(N_states), e_pertm
e_pert(:) = 0d0
e_pertm = 0d0
do k=1,N_states
if (i_H_psi_value(k) == 0.d0) cycle
delta_E = E0(k) - Hii
if (delta_E < 0.d0) then
e_pert = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E)
e_pert(k) = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * i_H_psi_value(k) * i_H_psi_value(k)) - delta_E)
else
e_pert = 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) >= buf%mini) then
if (.not. is_in_wavefunction(exc_det,N_int)) then
call add_to_selection_buffer(buf, exc_det, e_pert)
endif
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)
enddo
if(dabs(e_pertm) > dabs(buf%mini)) then
if(.not. is_in_wavefunction(exc_det, N_int)) call add_to_selection_buffer(buf, exc_det, e_pertm)
end if
! endif ! iwf

6
plugins/mrcepa0/dressing_slave.irp.f
View File

@ -221,7 +221,7 @@ subroutine push_mrsc2_results(zmq_socket_push, I_i, J, delta, task_id)
integer, intent(in) :: task_id
integer :: rc , i_state, i, kk, li
integer,allocatable :: idx(:,:)
integer ::n(2)
integer :: n(2)
logical :: ok
allocate(idx(N_det_non_ref,2))
@ -510,8 +510,8 @@ end
! stop
nzer = 0
ntot = 0
nzer = 0
ntot = 0
do nex = 3, 0, -1
print *, "los ",nex
do I_s = N_det_ref, 1, -1