LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-07-03 01:45:59 +02:00
Code Issues Releases Wiki Activity

Fixed memory bugs

Browse Source
This commit is contained in:
Anthony Scemama 2017-04-12 18:26:57 +02:00
parent 7af4c3705b
commit 1f96871534
8 changed files with 53 additions and 29 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
plugins/CAS_SD_ZMQ/selection.irp.f
View File

@ -671,10 +671,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
if(mat(1, p1, p2) == 0d0) cycle
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
logical, external :: is_in_wavefunction
! if (is_in_wavefunction(det,N_int)) then
! stop 'is_in_wf'
! cycle
! endif
if (do_ddci) then
logical, external :: is_a_two_holes_two_particles
@ -1234,7 +1230,6 @@ subroutine ZMQ_selection(N_in, pt2)
provide nproc
call new_parallel_job(zmq_to_qp_run_socket,"selection")
call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator))
call zmq_set_running(zmq_to_qp_run_socket)
call create_selection_buffer(N, N*2, b)
endif
@ -1248,6 +1243,7 @@ subroutine ZMQ_selection(N_in, pt2)
write(task,*) i_generator_start, i_generator_max, 1, N
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
end do
call zmq_set_running(zmq_to_qp_run_socket)
!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1)
i = omp_get_thread_num()

17
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
View File

@ -117,6 +117,8 @@ subroutine ZMQ_pt2(pt2,relative_error)
endif
end do
print *, 'OK'
deallocate(pt2_detail, comb, computed, tbc)
end subroutine
@ -196,11 +198,15 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
allocate(actually_computed(N_det_generators), parts_to_get(N_det_generators), &
pt2_mwen(N_states, N_det_generators) )
actually_computed(:) = computed(:)
do i=1,N_det_generators
actually_computed(i) = computed(i)
enddo
parts_to_get(:) = 1
if(fragment_first > 0) then
parts_to_get(1:fragment_first) = fragment_count
do i=1,fragment_first
parts_to_get(i) = fragment_count
enddo
endif
do i=1,tbc(0)
@ -223,7 +229,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
pullLoop : do while (more == 1)
call pull_pt2_results(zmq_socket_pull, Nindex, index, pt2_mwen, task_id, ntask)
do i=1,Nindex
pt2_detail(:, index(i)) += pt2_mwen(:,i)
pt2_detail(1:N_states, index(i)) += pt2_mwen(1:N_states,i)
parts_to_get(index(i)) -= 1
if(parts_to_get(index(i)) < 0) then
print *, i, index(i), parts_to_get(index(i)), Nindex
@ -273,12 +279,11 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
if (dabs(eqt/avg) < relative_error) then
pt2(1) = avg
! exit pullLoop
endif
else
print "(4(G22.13), 4(I9))", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth)
endif
end if
end do pullLoop
print "(4(G22.13), 4(I9))", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth)
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_pull_socket(zmq_socket_pull)

18
plugins/Full_CI_ZMQ/run_pt2_slave.irp.f
View File

@ -25,7 +25,7 @@ subroutine run_pt2_slave(thread,iproc,energy)
integer :: index
integer :: Nindex
allocate(pt2_detail(N_states, N_det))
allocate(pt2_detail(N_states, N_det_generators))
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)
@ -101,7 +101,7 @@ subroutine push_pt2_results(zmq_socket_push, N, index, pt2_detail, task_id, ntas
implicit none
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
double precision, intent(in) :: pt2_detail(N_states, N_det)
double precision, intent(in) :: pt2_detail(N_states, N_det_generators)
integer, intent(in) :: ntask, N, index, task_id(*)
integer :: rc
@ -133,7 +133,7 @@ subroutine pull_pt2_results(zmq_socket_pull, N, index, pt2_detail, task_id, ntas
use selection_types
implicit none
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
double precision, intent(inout) :: pt2_detail(N_states, N_det)
double precision, intent(inout) :: pt2_detail(N_states, N_det_generators)
integer, intent(out) :: index
integer, intent(out) :: N, ntask, task_id(*)
integer :: rc, rn, i
@ -150,18 +150,22 @@ subroutine pull_pt2_results(zmq_socket_pull, N, index, pt2_detail, task_id, ntas
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)
rc = f77_zmq_recv( zmq_socket_pull, task_id, ntask*4, 0)
if(rc /= 4*ntask) stop "pull"
! Activate is zmq_socket_pull is a REP
rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0)
do i=N+1,N_det_generators
pt2_detail(1:N_states,i) = 0.d0
enddo
end subroutine
BEGIN_PROVIDER [ double precision, pt2_workload, (N_det) ]
BEGIN_PROVIDER [ double precision, pt2_workload, (N_det_generators) ]
integer :: i
do i=1,N_det
pt2_workload(:) = dfloat(N_det - i + 1)**2
do i=1,N_det_generators
pt2_workload(i) = dfloat(N_det_generators - i + 1)**2
end do
pt2_workload = pt2_workload / sum(pt2_workload)
END_PROVIDER

1
plugins/Full_CI_ZMQ/run_selection_slave.irp.f
View File

@ -26,7 +26,6 @@ subroutine run_selection_slave(thread,iproc,energy)
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

4
plugins/Full_CI_ZMQ/selection.irp.f
View File

@ -543,7 +543,9 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
delta_E = E0(istate) - Hii
val = mat(istate, p1, p2) + mat(istate, p1, p2)
tmp = dsqrt(delta_E * delta_E + val * val)
delta_E = dabs(delta_E)
if (delta_E < 0.d0) then
tmp = -tmp
endif
e_pert = 0.5d0 * ( tmp - delta_E)
pt2(istate) = pt2(istate) + e_pert
max_e_pert = min(e_pert,max_e_pert)

3
plugins/Full_CI_ZMQ/selection_buffer.irp.f
View File

@ -62,6 +62,9 @@ subroutine sort_selection_buffer(b)
detmp(1:N_int,2,i) = b%det(1:N_int,2,iorder(i))
vals(i) = b%val(iorder(i))
end do
do i=nmwen+1, size(vals)
vals(i) = 0.d0
enddo
deallocate(b%det, b%val)
b%det => detmp
b%val => vals

28
plugins/Full_CI_ZMQ/zmq_selection.irp.f
View File

@ -10,26 +10,39 @@ subroutine ZMQ_selection(N_in, pt2)
integer :: i, N
integer, external :: omp_get_thread_num
double precision, intent(out) :: pt2(N_states)
integer, parameter :: maxtasks=10000
PROVIDE fragment_count
N = max(N_in,1)
if (.True.) then
PROVIDE pt2_e0_denominator
N = max(N_in,1)
provide nproc
call new_parallel_job(zmq_to_qp_run_socket,"selection")
call zmq_put_psi(zmq_to_qp_run_socket,1,pt2_e0_denominator,size(pt2_e0_denominator))
call zmq_set_running(zmq_to_qp_run_socket)
call create_selection_buffer(N, N*2, b)
endif
character(len=:), allocatable :: task
task = repeat(' ',20*N_det_generators)
! Ugly, but variable-length strings don't work as expected with gfortran < 4.8 :-(
character*(20*maxtasks) :: task
task = ' '
integer :: k
k=0
do i= 1, N_det_generators
write(task(20*(i-1)+1:20*i),'(I9,X,I9,''|'')') i, N
end do
k = k+1
write(task(20*(k-1)+1:20*k),'(I9,X,I9,''|'')') i, N
k = k+20
if (k>20*maxtasks) then
k=0
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
endif
end do
if (k > 0) then
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
endif
call zmq_set_running(zmq_to_qp_run_socket)
!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1)
i = omp_get_thread_num()
@ -48,6 +61,7 @@ subroutine ZMQ_selection(N_in, pt2)
endif
call save_wavefunction
endif
end subroutine
@ -83,7 +97,7 @@ subroutine selection_collector(b, pt2)
real :: time, time0
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))
allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det_generators))
done = 0
more = 1
pt2(:) = 0d0

5
src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f
View File

@ -51,7 +51,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
print*, 'Providing the nuclear electron pseudo integrals (local)'
call wall_time(wall_1)
wall_0 = wall_1
call cpu_time(cpu_1)
@ -67,6 +66,8 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
!$OMP wall_1)
!$ thread_num = omp_get_thread_num()
wall_0 = wall_1
!$OMP DO SCHEDULE (guided)
do j = 1, ao_num
@ -149,7 +150,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
print*, 'Providing the nuclear electron pseudo integrals (non-local)'
call wall_time(wall_1)
wall_0 = wall_1
call cpu_time(cpu_1)
thread_num = 0
@ -165,6 +165,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num_align,ao_nu
!$ thread_num = omp_get_thread_num()
wall_0 = wall_1
!$OMP DO SCHEDULE (guided)
!
do j = 1, ao_num