mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
Corrected bug in PT2
This commit is contained in:
parent
67fded7d18
commit
edc3cde211
@ -102,10 +102,10 @@ program fci_zmq
|
||||
threshold_selectors = 1.d0
|
||||
threshold_generators = 1d0
|
||||
E_CI_before(1:N_states) = CI_energy(1:N_states)
|
||||
!call ZMQ_selection(0, pt2)! pour non-stochastic
|
||||
double precision :: relative_error
|
||||
relative_error=1.d-3
|
||||
call ZMQ_pt2(pt2,relative_error)
|
||||
!call ZMQ_pt2(pt2,relative_error)
|
||||
call ZMQ_selection(0, pt2)! pour non-stochastic
|
||||
print *, 'Final step'
|
||||
print *, 'N_det = ', N_det
|
||||
print *, 'N_states = ', N_states
|
||||
|
||||
@ -27,16 +27,17 @@ subroutine ZMQ_pt2(pt2,relative_error)
|
||||
double precision, external :: omp_get_wtime
|
||||
double precision :: time0, time
|
||||
|
||||
allocate(pt2_detail(N_states, N_det_generators), comb(100000), computed(N_det_generators), tbc(0:N_det_generators))
|
||||
allocate(pt2_detail(N_states, N_det_generators), comb(10**5), computed(N_det_generators), tbc(0:size_tbc))
|
||||
sumabove = 0d0
|
||||
sum2above = 0d0
|
||||
Nabove = 0d0
|
||||
|
||||
provide nproc
|
||||
|
||||
call random_seed()
|
||||
!call random_seed()
|
||||
|
||||
computed = .false.
|
||||
|
||||
tbc(0) = first_det_of_comb - 1
|
||||
do i=1, tbc(0)
|
||||
tbc(i) = i
|
||||
@ -44,19 +45,21 @@ subroutine ZMQ_pt2(pt2,relative_error)
|
||||
end do
|
||||
|
||||
pt2_detail = 0d0
|
||||
|
||||
time0 = omp_get_wtime()
|
||||
print *, "grep - time - avg - err - n_combs"
|
||||
do while(.true.)
|
||||
|
||||
call write_time(6)
|
||||
call new_parallel_job(zmq_to_qp_run_socket,"pt2")
|
||||
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(1, 1*2, b)
|
||||
|
||||
! TODO PARAMETER : 1.d-2
|
||||
call get_carlo_workbatch(1d-2, computed, comb, Ncomb, tbc)
|
||||
Ncomb=size(comb)
|
||||
call get_carlo_workbatch(1d0, computed, comb, Ncomb, tbc)
|
||||
generator_per_task = 1
|
||||
print *, 'Adding tasks...'
|
||||
do i=1,tbc(0)
|
||||
i_generator_end = min(i+generator_per_task-1, tbc(0))
|
||||
if(tbc(i) > fragment_first) then
|
||||
@ -71,6 +74,7 @@ subroutine ZMQ_pt2(pt2,relative_error)
|
||||
end do
|
||||
end if
|
||||
end do
|
||||
call write_time(6)
|
||||
|
||||
!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2, relative_error) PRIVATE(i) NUM_THREADS(nproc+1)
|
||||
i = omp_get_thread_num()
|
||||
@ -91,7 +95,7 @@ end subroutine
|
||||
|
||||
|
||||
subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, computed, sumabove, sum2above, Nabove)
|
||||
integer, intent(in) :: tbc(0:N_det_generators), Ncomb
|
||||
integer, intent(in) :: tbc(0:size_tbc), Ncomb
|
||||
logical, intent(in) :: computed(N_det_generators)
|
||||
double precision, intent(in) :: comb(Ncomb), pt2_detail(N_states, N_det_generators)
|
||||
double precision, intent(inout) :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
|
||||
@ -101,7 +105,7 @@ subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, computed, sumabove, sum2above,
|
||||
mainLoop : do i=1,Ncomb
|
||||
call get_comb(comb(i), dets)
|
||||
do j=1,comb_teeth
|
||||
if(not(computed(dets(j)))) then
|
||||
if(.not.(computed(dets(j)))) then
|
||||
exit mainLoop
|
||||
end if
|
||||
end do
|
||||
@ -109,7 +113,7 @@ subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, computed, sumabove, sum2above,
|
||||
myVal = 0d0
|
||||
myVal2 = 0d0
|
||||
do j=comb_teeth,1,-1
|
||||
myVal += pt2_detail(1, dets(j)) / pt2_weight(dets(j)) * comb_step
|
||||
myVal += pt2_detail(1, dets(j)) * pt2_weight_inv(dets(j)) * comb_step
|
||||
sumabove(j) += myVal
|
||||
sum2above(j) += myVal**2
|
||||
Nabove(j) += 1
|
||||
@ -136,7 +140,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
|
||||
double precision, intent(inout) :: pt2_detail(N_states, N_det_generators)
|
||||
double precision, intent(in) :: comb(Ncomb)
|
||||
logical, intent(inout) :: computed(N_det_generators)
|
||||
integer, intent(in) :: tbc(0:N_det_generators)
|
||||
integer, intent(in) :: tbc(0:size_tbc)
|
||||
double precision, intent(inout) :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth), relative_error
|
||||
double precision, intent(out) :: pt2(N_states)
|
||||
|
||||
@ -164,7 +168,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
|
||||
logical, allocatable :: actually_computed(:)
|
||||
|
||||
allocate(actually_computed(N_det_generators), parts_to_get(N_det_generators))
|
||||
actually_computed = computed
|
||||
actually_computed(:) = computed(:)
|
||||
|
||||
parts_to_get(:) = 1
|
||||
if(fragment_first > 0) parts_to_get(1:fragment_first) = fragment_count
|
||||
@ -192,7 +196,9 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
|
||||
pt2_detail(:, index(i)) += pt2_mwen(:,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
|
||||
print *, "PARTS ??"
|
||||
print *, parts_to_get
|
||||
stop "PARTS ??"
|
||||
end if
|
||||
if(parts_to_get(index(i)) == 0) actually_computed(index(i)) = .true.
|
||||
@ -207,10 +213,10 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
|
||||
|
||||
time = omp_get_wtime()
|
||||
|
||||
if(time - timeLast > 10.0 .or. more /= 1) then
|
||||
if(time - timeLast > 1d1 .or. more /= 1) then
|
||||
timeLast = time
|
||||
do i=1, first_det_of_teeth(1)-1
|
||||
if(not(actually_computed(i))) then
|
||||
if(.not.(actually_computed(i))) then
|
||||
print *, "PT2 : deterministic part not finished"
|
||||
cycle pullLoop
|
||||
end if
|
||||
@ -219,7 +225,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
|
||||
double precision :: E0, avg, eqt, prop
|
||||
call do_carlo(tbc, Ncomb+1-firstTBDcomb, comb(firstTBDcomb), pt2_detail, actually_computed, sumabove, sum2above, Nabove)
|
||||
firstTBDcomb = Nabove(1) - orgTBDcomb + 1
|
||||
if(Nabove(1) < 2.0) cycle
|
||||
if(Nabove(1) < 2d0) cycle
|
||||
call get_first_tooth(actually_computed, tooth)
|
||||
|
||||
done = 0
|
||||
@ -229,7 +235,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
|
||||
|
||||
E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1))
|
||||
prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - pt2_cweight(first_det_of_teeth(tooth)-1))
|
||||
prop = prop / pt2_weight(first_det_of_teeth(tooth))
|
||||
prop = prop * pt2_weight_inv(first_det_of_teeth(tooth))
|
||||
E0 += pt2_detail(1,first_det_of_teeth(tooth)) * prop
|
||||
avg = E0 + (sumabove(tooth) / Nabove(tooth))
|
||||
eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
|
||||
@ -250,9 +256,10 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
|
||||
end subroutine
|
||||
|
||||
|
||||
integer function pt2_find(v, w)
|
||||
integer function pt2_find(v, w, sze)
|
||||
implicit none
|
||||
double precision :: v, w(N_det)
|
||||
integer, intent(in) :: sze
|
||||
double precision, intent(in) :: v, w(sze)
|
||||
integer :: i,l,h
|
||||
|
||||
l = 0
|
||||
@ -286,7 +293,7 @@ subroutine get_first_tooth(computed, first_teeth)
|
||||
first_det = 1
|
||||
first_teeth = 1
|
||||
do i=first_det_of_comb, N_det_generators
|
||||
if(not(computed(i))) then
|
||||
if(.not.(computed(i))) then
|
||||
first_det = i
|
||||
exit
|
||||
end if
|
||||
@ -309,10 +316,10 @@ subroutine get_last_full_tooth(computed, last_tooth)
|
||||
integer :: i, j, missing
|
||||
|
||||
last_tooth = 0
|
||||
combLoop : do i=comb_teeth-1, 1, -1
|
||||
missing = 1+ (first_det_of_teeth(i+1)-first_det_of_teeth(i))/100
|
||||
combLoop : do i=comb_teeth, 1, -1
|
||||
missing = 1+ ishft(first_det_of_teeth(i+1)-first_det_of_teeth(i),-7) ! /128
|
||||
do j=first_det_of_teeth(i), first_det_of_teeth(i+1)-1
|
||||
if(not(computed(j))) then
|
||||
if(.not.computed(j)) then
|
||||
missing -= 1
|
||||
if(missing < 0) cycle combLoop
|
||||
end if
|
||||
@ -323,29 +330,34 @@ subroutine get_last_full_tooth(computed, last_tooth)
|
||||
end subroutine
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, size_tbc ]
|
||||
size_tbc = N_det_generators + fragment_count*fragment_first
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine get_carlo_workbatch(maxWorkload, computed, comb, Ncomb, tbc)
|
||||
implicit none
|
||||
double precision, intent(in) :: maxWorkload
|
||||
double precision, intent(out) :: comb(N_det_generators)
|
||||
integer, intent(inout) :: tbc(0:N_det_generators)
|
||||
integer, intent(out) :: Ncomb
|
||||
double precision, intent(out) :: comb(Ncomb)
|
||||
integer, intent(inout) :: tbc(0:size_tbc)
|
||||
integer, intent(inout) :: Ncomb
|
||||
logical, intent(inout) :: computed(N_det_generators)
|
||||
integer :: i, j, last_full, dets(comb_teeth)
|
||||
double precision :: myWorkload
|
||||
|
||||
myWorkload = 0d0
|
||||
|
||||
call RANDOM_NUMBER(comb)
|
||||
do i=1,size(comb)
|
||||
call RANDOM_NUMBER(comb(i))
|
||||
comb(i) = comb(i) * comb_step
|
||||
!DIR$ FORCEINLINE
|
||||
call add_comb(comb(i), computed, tbc, myWorkload)
|
||||
Ncomb = i
|
||||
|
||||
call get_last_full_tooth(computed, last_full)
|
||||
if(Ncomb >= 30 .and. last_full /= 0) then
|
||||
do j=1,first_det_of_teeth(last_full+1)-1
|
||||
if(not(computed(j))) then
|
||||
if(.not.(computed(j))) then
|
||||
tbc(0) += 1
|
||||
tbc(tbc(0)) = j
|
||||
computed(j) = .true.
|
||||
@ -355,25 +367,25 @@ subroutine get_carlo_workbatch(maxWorkload, computed, comb, Ncomb, tbc)
|
||||
end do
|
||||
end if
|
||||
|
||||
if(myWorkload > maxWorkload .and. i >= 100) exit
|
||||
if(myWorkload > maxWorkload) exit
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine reorder_tbc(tbc)
|
||||
implicit none
|
||||
integer, intent(inout) :: tbc(0:N_det_generators)
|
||||
integer, intent(inout) :: tbc(0:size_tbc)
|
||||
logical, allocatable :: ltbc(:)
|
||||
integer :: i, ci
|
||||
|
||||
allocate(ltbc(N_det_generators))
|
||||
ltbc = .false.
|
||||
allocate(ltbc(size_tbc))
|
||||
ltbc(:) = .false.
|
||||
do i=1,tbc(0)
|
||||
ltbc(tbc(i)) = .true.
|
||||
end do
|
||||
|
||||
ci = 0
|
||||
do i=1,N_det_generators
|
||||
do i=1,size_tbc
|
||||
if(ltbc(i)) then
|
||||
ci = ci+1
|
||||
tbc(ci) = i
|
||||
@ -392,7 +404,8 @@ subroutine get_comb(stato, dets)
|
||||
|
||||
curs = 1d0 - stato
|
||||
do j = comb_teeth, 1, -1
|
||||
dets(j) = pt2_find(curs, pt2_cweight)
|
||||
!DIR$ FORCEINLINE
|
||||
dets(j) = pt2_find(curs, pt2_cweight,N_det_generators)
|
||||
curs -= comb_step
|
||||
end do
|
||||
end subroutine
|
||||
@ -403,13 +416,14 @@ subroutine add_comb(comb, computed, tbc, workload)
|
||||
double precision, intent(in) :: comb
|
||||
logical, intent(inout) :: computed(N_det_generators)
|
||||
double precision, intent(inout) :: workload
|
||||
integer, intent(inout) :: tbc(0:N_det_generators)
|
||||
integer, intent(inout) :: tbc(0:size_tbc)
|
||||
integer :: i, dets(comb_teeth)
|
||||
|
||||
!DIR$ FORCEINLINE
|
||||
call get_comb(comb, dets)
|
||||
|
||||
do i = 1, comb_teeth
|
||||
if(not(computed(dets(i)))) then
|
||||
if(.not.(computed(dets(i)))) then
|
||||
tbc(0) += 1
|
||||
tbc(tbc(0)) = dets(i)
|
||||
workload += comb_workload(dets(i))
|
||||
@ -454,11 +468,11 @@ end subroutine
|
||||
norm_left -= pt2_weight(i)
|
||||
end do
|
||||
|
||||
comb_step = 1d0 / dfloat(comb_teeth) * (1d0 - pt2_cweight(first_det_of_comb-1))
|
||||
comb_step = (1d0 - pt2_cweight(first_det_of_comb-1)) * comb_step
|
||||
|
||||
stato = 1d0 - comb_step! + 1d-5
|
||||
do i=comb_teeth, 1, -1
|
||||
first_det_of_teeth(i) = pt2_find(stato, pt2_cweight)
|
||||
first_det_of_teeth(i) = pt2_find(stato, pt2_cweight, N_det_generators)
|
||||
stato -= comb_step
|
||||
end do
|
||||
first_det_of_teeth(comb_teeth+1) = N_det_generators + 1
|
||||
@ -470,6 +484,18 @@ end subroutine
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, pt2_weight_inv, (N_det_generators) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Inverse of pt2_weight array
|
||||
END_DOC
|
||||
integer :: i
|
||||
do i=1,N_det_generators
|
||||
pt2_weight_inv(i) = 1.d0/pt2_weight(i)
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
@ -73,10 +73,11 @@ subroutine map_load_from_disk(filename,map)
|
||||
implicit none
|
||||
character*(*), intent(in) :: filename
|
||||
type(map_type), intent(inout) :: map
|
||||
double precision :: x
|
||||
type(c_ptr) :: c_pointer(3)
|
||||
integer :: fd(3)
|
||||
integer*8 :: i,k
|
||||
integer :: n_elements
|
||||
integer*8 :: i,k, l
|
||||
integer :: n_elements, j
|
||||
|
||||
|
||||
|
||||
@ -95,7 +96,9 @@ subroutine map_load_from_disk(filename,map)
|
||||
call mmap(trim(filename)//'_consolidated_value', (/ map % n_elements /), integral_kind, fd(3), .True., c_pointer(3))
|
||||
call c_f_pointer(c_pointer(3),map % consolidated_value, (/ map % n_elements /))
|
||||
|
||||
l = 0_8
|
||||
k = 1_8
|
||||
x = 0.d0
|
||||
do i=0_8, map % map_size
|
||||
deallocate(map % map(i) % value)
|
||||
deallocate(map % map(i) % key)
|
||||
@ -106,9 +109,15 @@ subroutine map_load_from_disk(filename,map)
|
||||
k = map % consolidated_idx (i+2)
|
||||
map % map(i) % map_size = n_elements
|
||||
map % map(i) % n_elements = n_elements
|
||||
! Load memory from disk
|
||||
do j=1,n_elements
|
||||
x = x + map % map(i) % value(j)
|
||||
l = iand(l,map % map(i) % key(j))
|
||||
enddo
|
||||
enddo
|
||||
map % sorted = x>0 .or. l == 0_8
|
||||
map % n_elements = k-1
|
||||
map % sorted = .True.
|
||||
map % sorted = map % sorted .or. .True.
|
||||
map % consolidated = .True.
|
||||
|
||||
end
|
||||
|
||||
@ -696,8 +696,7 @@ subroutine add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
||||
endif
|
||||
|
||||
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
|
||||
message = trim(message(1:rc))
|
||||
if (trim(message) /= 'ok') then
|
||||
if (message(1:rc) /= 'ok') then
|
||||
print *, trim(task)
|
||||
print *, 'Unable to add the next task'
|
||||
stop -1
|
||||
@ -705,6 +704,47 @@ subroutine add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
||||
|
||||
end
|
||||
|
||||
subroutine add_task_to_taskserver_send(zmq_to_qp_run_socket,task)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Get a task from the task server
|
||||
END_DOC
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
|
||||
character*(*), intent(in) :: task
|
||||
|
||||
integer :: rc, sze
|
||||
character*(512) :: message
|
||||
write(message,*) 'add_task '//trim(zmq_state)//' '//trim(task)
|
||||
|
||||
sze = len(trim(message))
|
||||
rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
|
||||
if (rc /= sze) then
|
||||
print *, rc, sze
|
||||
print *, irp_here,': f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)'
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
subroutine add_task_to_taskserver_recv(zmq_to_qp_run_socket)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Get a task from the task server
|
||||
END_DOC
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
|
||||
|
||||
integer :: rc, sze
|
||||
character*(512) :: message
|
||||
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
|
||||
if (message(1:rc) /= 'ok') then
|
||||
print *, 'Unable to add the next task'
|
||||
stop -1
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
subroutine task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
@ -726,8 +766,7 @@ subroutine task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id)
|
||||
endif
|
||||
|
||||
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
|
||||
message = trim(message(1:rc))
|
||||
if (trim(message) /= 'ok') then
|
||||
if (trim(message(1:rc)) /= 'ok') then
|
||||
print *, 'Unable to send task_done message'
|
||||
stop -1
|
||||
endif
|
||||
|
||||
Loading…
Reference in New Issue
Block a user