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quantum_package/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f

581 lines
15 KiB
Fortran

BEGIN_PROVIDER [ integer, fragment_first ]
implicit none
fragment_first = first_det_of_teeth(1)
END_PROVIDER
subroutine ZMQ_pt2(pt2,relative_error)
use f77_zmq
use selection_types
implicit none
character(len=64000) :: task
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_to_qp_run_socket2
type(selection_buffer) :: b
integer, external :: omp_get_thread_num
double precision, intent(in) :: relative_error
double precision, intent(out) :: pt2(N_states)
double precision, allocatable :: pt2_detail(:,:), comb(:)
logical, allocatable :: computed(:)
integer, allocatable :: tbc(:)
integer :: i, j, k, Ncomb, generator_per_task, i_generator_end
integer, external :: pt2_find
double precision :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
double precision, external :: omp_get_wtime
double precision :: time0, time
allocate(pt2_detail(N_states, N_det_generators), comb(N_det_generators/2), computed(N_det_generators), tbc(0:size_tbc))
sumabove = 0d0
sum2above = 0d0
Nabove = 0d0
provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral pt2_weight
!call random_seed()
computed = .false.
tbc(0) = first_det_of_comb - 1
do i=1, tbc(0)
tbc(i) = i
computed(i) = .true.
end do
pt2_detail = 0d0
time0 = omp_get_wtime()
print *, "time - avg - err - n_combs"
generator_per_task = 1
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 create_selection_buffer(1, 1*2, b)
Ncomb=size(comb)
call get_carlo_workbatch(computed, comb, Ncomb, tbc)
call write_time(6)
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
integer :: ipos
logical :: tasks
tasks = .False.
ipos=1
do i=1,tbc(0)
if(tbc(i) > fragment_first) then
write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') 0, tbc(i)
ipos += 20
if (ipos > 63980) then
call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos-20)))
ipos=1
tasks = .True.
endif
else
do j=1,fragment_count
write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, tbc(i)
ipos += 20
if (ipos > 63980) then
call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos-20)))
ipos=1
tasks = .True.
endif
end do
end if
end do
if (ipos > 1) then
call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos-20)))
tasks = .True.
endif
if (tasks) then
call zmq_set_running(zmq_to_qp_run_socket)
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc+1) &
!$OMP PRIVATE(i)
i = omp_get_thread_num()
if (i==0) then
call pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, pt2)
else
call pt2_slave_inproc(i)
endif
!$OMP END PARALLEL
call end_parallel_job(zmq_to_qp_run_socket, 'pt2')
else
pt2 = 0.d0
do i=1,N_det_generators
do k=1,N_states
pt2(k) = pt2(k) + pt2_detail(k,i)
enddo
enddo
endif
tbc(0) = 0
if (pt2(1) /= 0.d0) then
exit
endif
end do
deallocate(pt2_detail, comb, computed, tbc)
end subroutine
subroutine do_carlo(tbc, Ncomb, comb, pt2_detail, computed, sumabove, sum2above, Nabove)
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)
integer :: i, dets(comb_teeth)
double precision :: myVal, myVal2
mainLoop : do i=1,Ncomb
call get_comb(comb(i), dets, comb_teeth)
do j=1,comb_teeth
if(.not.(computed(dets(j)))) then
exit mainLoop
end if
end do
myVal = 0d0
myVal2 = 0d0
do j=comb_teeth,1,-1
myVal += pt2_detail(1, dets(j)) * pt2_weight_inv(dets(j)) * comb_step
sumabove(j) += myVal
sum2above(j) += myVal*myVal
Nabove(j) += 1
end do
end do mainLoop
end subroutine
subroutine pt2_slave_inproc(i)
implicit none
integer, intent(in) :: i
call run_pt2_slave(1,i,pt2_e0_denominator)
end
subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, pt2)
use f77_zmq
use selection_types
use bitmasks
implicit none
integer, intent(in) :: Ncomb
double precision, intent(inout) :: pt2_detail(N_states, N_det_generators)
double precision, intent(in) :: comb(Ncomb), relative_error
logical, intent(inout) :: computed(N_det_generators)
integer, intent(in) :: tbc(0:size_tbc)
double precision, intent(inout) :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
double precision, intent(out) :: pt2(N_states)
type(selection_buffer), intent(inout) :: b
double precision, allocatable :: pt2_mwen(:,:)
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
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(:)
integer :: done, Nindex
integer, allocatable :: index(:)
double precision, save :: time0 = -1.d0
double precision :: time, timeLast
double precision, external :: omp_get_wtime
integer :: tooth, firstTBDcomb, orgTBDcomb
integer, allocatable :: parts_to_get(:)
logical, allocatable :: actually_computed(:)
allocate(actually_computed(N_det_generators), parts_to_get(N_det_generators), &
pt2_mwen(N_states, N_det_generators) )
do i=1,N_det_generators
actually_computed(i) = computed(i)
enddo
parts_to_get(:) = 1
if(fragment_first > 0) then
do i=1,fragment_first
parts_to_get(i) = fragment_count
enddo
endif
do i=1,tbc(0)
actually_computed(tbc(i)) = .false.
end do
orgTBDcomb = Nabove(1)
firstTBDcomb = 1
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_generators), index(1))
more = 1
if (time0 < 0.d0) then
time0 = omp_get_wtime()
endif
timeLast = time0
print *, 'N_deterministic = ', first_det_of_teeth(1)-1
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(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
print *, "PARTS ??"
print *, parts_to_get
stop "PARTS ??"
end if
if(parts_to_get(index(i)) == 0) actually_computed(index(i)) = .true.
end do
do i=1, ntask
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
time = omp_get_wtime()
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
print *, "PT2 : deterministic part not finished"
cycle pullLoop
end if
end do
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) < 2d0) cycle
call get_first_tooth(actually_computed, tooth)
done = 0
do i=first_det_of_teeth(tooth), first_det_of_teeth(tooth+1)-1
if(actually_computed(i)) done = done + 1
end do
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_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))
time = omp_get_wtime()
if (dabs(eqt/avg) < relative_error) then
pt2(1) = avg
! exit pullLoop
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
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_pull_socket(zmq_socket_pull)
call sort_selection_buffer(b)
end subroutine
integer function pt2_find(v, w, sze, imin, imax)
implicit none
integer, intent(in) :: sze, imin, imax
double precision, intent(in) :: v, w(sze)
integer :: i,l,h
integer, parameter :: block=64
l = imin
h = imax-1
do while(h-l >= block)
i = ishft(h+l,-1)
if(w(i+1) > v) then
h = i-1
else
l = i+1
end if
end do
!DIR$ LOOP COUNT (64)
do pt2_find=l,h
if(w(pt2_find) >= v) then
exit
end if
end do
end function
BEGIN_PROVIDER [ integer, comb_teeth ]
implicit none
comb_teeth = 100
END_PROVIDER
subroutine get_first_tooth(computed, first_teeth)
implicit none
logical, intent(in) :: computed(N_det_generators)
integer, intent(out) :: first_teeth
integer :: i, first_det
first_det = 1
first_teeth = 1
do i=first_det_of_comb, N_det_generators
if(.not.(computed(i))) then
first_det = i
exit
end if
end do
do i=comb_teeth, 1, -1
if(first_det_of_teeth(i) < first_det) then
first_teeth = i
exit
end if
end do
end subroutine
subroutine get_last_full_tooth(computed, last_tooth)
implicit none
logical, intent(in) :: computed(N_det_generators)
integer, intent(out) :: last_tooth
integer :: i, j, missing
last_tooth = 0
combLoop : do i=comb_teeth, 1, -1
missing = 1+ ishft(first_det_of_teeth(i+1)-first_det_of_teeth(i),-12) ! /4096
do j=first_det_of_teeth(i), first_det_of_teeth(i+1)-1
if(.not.computed(j)) then
missing -= 1
if(missing < 0) cycle combLoop
end if
end do
last_tooth = i
exit
end do combLoop
end subroutine
BEGIN_PROVIDER [ integer, size_tbc ]
implicit none
BEGIN_DOC
! Size of the tbc array
END_DOC
size_tbc = N_det_generators + fragment_count*fragment_first
END_PROVIDER
subroutine get_carlo_workbatch(computed, comb, Ncomb, tbc)
implicit none
integer, intent(inout) :: Ncomb
double precision, intent(out) :: comb(Ncomb)
integer, intent(inout) :: tbc(0:size_tbc)
logical, intent(inout) :: computed(N_det_generators)
integer :: i, j, last_full, dets(comb_teeth), tbc_save
integer :: icount, n
n = tbc(0)
icount = 0
call RANDOM_NUMBER(comb)
do i=1,size(comb)
comb(i) = comb(i) * comb_step
tbc_save = tbc(0)
!DIR$ FORCEINLINE
call add_comb(comb(i), computed, tbc, size_tbc, comb_teeth)
if (tbc(0) < size(tbc)) then
Ncomb = i
else
tbc(0) = tbc_save
return
endif
icount = icount + tbc(0) - tbc_save
if ((i>1000).and.(icount > n)) then
call get_filling_teeth(computed, tbc)
icount = 0
n = ishft(tbc_save,-4)
endif
enddo
call get_filling_teeth(computed, tbc)
end subroutine
subroutine get_filling_teeth(computed, tbc)
implicit none
integer, intent(inout) :: tbc(0:size_tbc)
logical, intent(inout) :: computed(N_det_generators)
integer :: i, j, k, last_full, dets(comb_teeth)
call get_last_full_tooth(computed, last_full)
if(last_full /= 0) then
if (tbc(0) > size(tbc) - first_det_of_teeth(last_full+1) -2) then
return
endif
k = tbc(0)+1
do j=1,first_det_of_teeth(last_full+1)-1
if(.not.(computed(j))) then
tbc(k) = j
k=k+1
computed(j) = .true.
end if
end do
tbc(0) = k-1
end if
end subroutine
subroutine reorder_tbc(tbc)
implicit none
integer, intent(inout) :: tbc(0:size_tbc)
logical, allocatable :: ltbc(:)
integer :: i, ci
allocate(ltbc(size_tbc))
ltbc(:) = .false.
do i=1,tbc(0)
ltbc(tbc(i)) = .true.
end do
ci = 0
do i=1,size_tbc
if(ltbc(i)) then
ci = ci+1
tbc(ci) = i
end if
end do
end subroutine
subroutine get_comb(stato, dets, ct)
implicit none
integer, intent(in) :: ct
double precision, intent(in) :: stato
integer, intent(out) :: dets(ct)
double precision :: curs
integer :: j
integer, external :: pt2_find
curs = 1d0 - stato
do j = comb_teeth, 1, -1
!DIR$ FORCEINLINE
dets(j) = pt2_find(curs, pt2_cweight,size(pt2_cweight), first_det_of_teeth(j), first_det_of_teeth(j+1))
curs -= comb_step
end do
end subroutine
subroutine add_comb(comb, computed, tbc, stbc, ct)
implicit none
integer, intent(in) :: stbc, ct
double precision, intent(in) :: comb
logical, intent(inout) :: computed(N_det_generators)
integer, intent(inout) :: tbc(0:stbc)
integer :: i, k, l, dets(ct)
!DIR$ FORCEINLINE
call get_comb(comb, dets, ct)
k=tbc(0)+1
do i = 1, ct
l = dets(i)
if(.not.(computed(l))) then
tbc(k) = l
k = k+1
computed(l) = .true.
end if
end do
tbc(0) = k-1
end subroutine
BEGIN_PROVIDER [ double precision, pt2_weight, (N_det_generators) ]
&BEGIN_PROVIDER [ double precision, pt2_cweight, (N_det_generators) ]
&BEGIN_PROVIDER [ double precision, pt2_cweight_cache, (N_det_generators) ]
&BEGIN_PROVIDER [ double precision, comb_step ]
&BEGIN_PROVIDER [ integer, first_det_of_teeth, (comb_teeth+1) ]
&BEGIN_PROVIDER [ integer, first_det_of_comb ]
implicit none
integer :: i
double precision :: norm_left, stato
integer, external :: pt2_find
pt2_weight(1) = psi_coef_generators(1,1)**2
pt2_cweight(1) = psi_coef_generators(1,1)**2
do i=2,N_det_generators
pt2_weight(i) = psi_coef_generators(i,1)**2
pt2_cweight(i) = pt2_cweight(i-1) + psi_coef_generators(i,1)**2
end do
do i=1,N_det_generators
pt2_weight(i) = pt2_weight(i) / pt2_cweight(N_det_generators)
pt2_cweight(i) = pt2_cweight(i) / pt2_cweight(N_det_generators)
enddo
norm_left = 1d0
comb_step = 1d0/dfloat(comb_teeth)
first_det_of_comb = 1
do i=1,N_det_generators
if(pt2_weight(i)/norm_left < comb_step*.5d0) then
first_det_of_comb = i
exit
end if
norm_left -= pt2_weight(i)
end do
comb_step = (1d0 - pt2_cweight(first_det_of_comb-1)) * comb_step
stato = 1d0 - comb_step
iloc = N_det_generators
do i=comb_teeth, 1, -1
integer :: iloc
iloc = pt2_find(stato, pt2_cweight, N_det_generators, 1, iloc)
first_det_of_teeth(i) = iloc
stato -= comb_step
end do
first_det_of_teeth(comb_teeth+1) = N_det_generators + 1
first_det_of_teeth(1) = first_det_of_comb
if(first_det_of_teeth(1) /= first_det_of_comb) then
print *, 'Error in ', irp_here
stop "comb provider"
endif
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