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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 21:03:56 +01:00

pt2_stoch re-implemented

This commit is contained in:
Yann Garniron 2018-08-29 11:30:19 +02:00
parent 4b9b54e19a
commit d78f64732a
4 changed files with 234 additions and 461 deletions

View File

@ -1,8 +1,31 @@
BEGIN_PROVIDER [ integer, fragment_first ]
implicit none
fragment_first = first_det_of_teeth(1)
BEGIN_PROVIDER [ integer, pt2_stoch_istate ]
implicit none
BEGIN_DOC
! State for stochatsic PT2
END_DOC
pt2_stoch_istate = 1
END_PROVIDER
BEGIN_PROVIDER [ integer, pt2_N_teeth ]
&BEGIN_PROVIDER [ integer, pt2_minDetInFirstTeeth ]
&BEGIN_PROVIDER [ integer, pt2_n_tasks_max ]
&BEGIN_PROVIDER [ integer, pt2_F, (N_det_generators) ]
implicit none
pt2_F(:) = 1
pt2_F(:N_det_generators/100 + 1) = 1
pt2_n_tasks_max = N_det_generators/100 + 1
if(N_det_generators < 256) then
pt2_minDetInFirstTeeth = 1
pt2_N_teeth = 1
else
pt2_minDetInFirstTeeth = 5
pt2_N_teeth = 16
end if
END_PROVIDER
subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
use f77_zmq
use selection_types
@ -11,22 +34,15 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
character(len=64000) :: task
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
type(selection_buffer) :: b
integer, external :: omp_get_thread_num
double precision, intent(in) :: relative_error, absolute_error, E(N_states)
double precision, intent(out) :: pt2(N_states),error(N_states)
double precision, allocatable :: pt2_detail(:,:), comb(:)
logical, allocatable :: computed(:)
integer, allocatable :: tbc(:)
integer :: i, j, k, Ncomb, i_generator_end
integer, external :: pt2_find
integer :: i, j, k
double precision :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
double precision, external :: omp_get_wtime
double precision :: state_average_weight_save(N_states), w(N_states)
double precision :: time
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
if (N_det < max(10,N_states)) then
@ -41,26 +57,9 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
state_average_weight(:) = 0.d0
state_average_weight(pt2_stoch_istate) = 1.d0
TOUCH state_average_weight
allocate(pt2_detail(N_states,N_det_generators+1), comb(N_det_generators), 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 psi_selectors
computed = .false.
tbc(0) = first_det_of_comb - 1
do i=1, tbc(0)
tbc(i) = i
computed(i) = .true.
end do
Ncomb=size(comb)
call get_carlo_workbatch(computed, comb, Ncomb, tbc)
pt2_detail = 0d0
provide nproc pt2_F mo_bielec_integrals_in_map mo_mono_elec_integral pt2_w psi_selectors
print *, '========== ================= ================= ================='
print *, ' Samples Energy Stat. Error Seconds '
print *, '========== ================= ================= ================='
@ -83,41 +82,18 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator)) == -1) then
stop 'Unable to put energy on ZMQ server'
endif
call create_selection_buffer(1, 1*2, b)
integer :: ipos
ipos=1
integer, external :: add_task_to_taskserver
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
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
stop 'Unable to add task to task server'
endif
ipos=1
do i=1,N_det_generators
do j=1,pt2_F(i) !!!!!!!!!!!!
write(task(1:20),'(I9,1X,I9''|'')') j, pt2_J(i)
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:20))) == -1) then
stop 'Unable to add task to task server'
endif
else
do j=1,fragment_count
write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, tbc(i)
ipos += 20
if (ipos > 63980) then
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
stop 'Unable to add task to task server'
endif
ipos=1
endif
end do
end if
end do
end do
if (ipos > 1) then
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
stop 'Unable to add task to task server'
endif
endif
integer, external :: zmq_set_running
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
@ -129,18 +105,16 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
!$OMP PRIVATE(i)
i = omp_get_thread_num()
if (i==0) then
call pt2_collector(zmq_socket_pull,E(pt2_stoch_istate), b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, absolute_error, w, error)
call pt2_collector(zmq_socket_pull, E(pt2_stoch_istate),relative_error, absolute_error, w, error)
pt2(pt2_stoch_istate) = w(pt2_stoch_istate)
else
call pt2_slave_inproc(i)
endif
!$OMP END PARALLEL
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
call delete_selection_buffer(b)
print *, '========== ================= ================= ================='
deallocate(pt2_detail, comb, computed, tbc)
enddo
FREE pt2_stoch_istate
state_average_weight(:) = state_average_weight_save(:)
@ -153,34 +127,6 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
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(pt2_stoch_istate,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
@ -188,197 +134,118 @@ subroutine pt2_slave_inproc(i)
call run_pt2_slave(1,i,pt2_e0_denominator)
end
subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, sum2above, Nabove, relative_error, absolute_error, pt2,error)
subroutine pt2_collector(zmq_socket_pull, E, relative_error, absolute_error, pt2, error)
use f77_zmq
use selection_types
use bitmasks
implicit none
integer, intent(in) :: Ncomb
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
double precision, intent(inout) :: pt2_detail(N_states, N_det_generators)
double precision, intent(in) :: comb(Ncomb), relative_error, absolute_error, E
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),error(N_states)
double precision, intent(in) :: relative_error, absolute_error, E
double precision, intent(out) :: pt2(N_states), error(N_states)
type(selection_buffer), intent(inout) :: b
double precision, allocatable :: pt2_mwen(:,:)
double precision, allocatable :: eI(:,:), eI_task(:,:), S(:), S2(:)
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer, external :: zmq_delete_tasks
integer, external :: pt2_find_sample
integer :: msg_size, rc, more
integer :: acc, i, j, robin, N, n_tasks
double precision, allocatable :: val(:)
integer(bit_kind), allocatable :: det(:,:,:)
integer :: more, n, i, p, c, t, n_tasks, U
integer, allocatable :: task_id(:)
integer, allocatable :: index(:)
double precision :: time0
double precision :: time, timeLast, Nabove_old
double precision, external :: omp_get_wtime
integer :: tooth, firstTBDcomb, orgTBDcomb, n_tasks_max
integer, allocatable :: parts_to_get(:)
logical, allocatable :: actually_computed(:)
double precision :: eqt
character*(512) :: task
Nabove_old = -1.d0
n_tasks_max = N_det_generators/100+1
double precision :: v, x, avg, eqt, E0
double precision :: time, time0
allocate(actually_computed(N_det_generators), parts_to_get(N_det_generators), &
pt2_mwen(N_states, n_tasks_max) )
pt2_mwen(1:N_states, 1:n_tasks_max) = 0.d0
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 = int(Nabove(1))
firstTBDcomb = 1
integer, allocatable :: f(:)
logical, allocatable :: d(:)
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
allocate(val(b%N), det(N_int, 2, b%N), task_id(n_tasks_max), index(n_tasks_max))
allocate(task_id(pt2_n_tasks_max), index(pt2_n_tasks_max), f(N_det_generators))
allocate(d(N_det_generators+1))
allocate(eI(N_states, N_det_generators), eI_task(N_states, pt2_n_tasks_max))
allocate(S(pt2_N_teeth+1), S2(pt2_N_teeth+1))
S(:) = 0d0
S2(:) = 0d0
n = 1
t = 0
U = 0
eI(:,:) = 0d0
f(:) = pt2_F(:)
d(:) = .false.
n_tasks = 0
E0 = E
more = 1
call wall_time(time0)
timeLast = time0
time0 = omp_get_wtime()
call get_first_tooth(actually_computed, tooth)
Nabove_old = Nabove(tooth)
logical :: loop
loop = .True.
pullLoop : do while (loop)
call pull_pt2_results(zmq_socket_pull, index, pt2_mwen, task_id, n_tasks)
do i=1,n_tasks
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))
print *, parts_to_get
stop "PARTS ??"
end if
if(parts_to_get(index(i)) == 0) actually_computed(index(i)) = .true.
enddo
integer, external :: zmq_delete_tasks
if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) == -1) then
stop 'Unable to delete tasks'
endif
if (more == 0) then
loop = .False.
endif
time = omp_get_wtime()
if(time - timeLast > 10d0 .or. (.not.loop)) then
timeLast = time
do i=1, first_det_of_teeth(1)-1
if(.not.(actually_computed(i))) then
cycle pullLoop
do while (n <= N_det_generators)
if(f(pt2_J(n)) == 0) then
d(pt2_J(n)) = .true.
do while(d(U+1))
U += 1
end do
do while(t <= pt2_N_teeth)
if(U >= pt2_n_0(t+1)) then
t=t+1
E0 = E
do i=pt2_n_0(t),1,-1
E0 += eI(pt2_stoch_istate, i)
end do
else
exit
end if
end do
integer, external :: zmq_abort
double precision :: E0, avg, prop
call do_carlo(tbc, Ncomb+1-firstTBDcomb, comb(firstTBDcomb), pt2_detail, actually_computed, sumabove, sum2above, Nabove)
firstTBDcomb = int(Nabove(1)) - orgTBDcomb + 1
call get_first_tooth(actually_computed, tooth)
if (firstTBDcomb > Ncomb) then
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
call sleep(1)
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
print *, irp_here, ': Error in sending abort signal (1)'
endif
endif
exit pullLoop
endif
!if(Nabove(1) < 5d0) cycle
E0 = sum(pt2_detail(pt2_stoch_istate,:first_det_of_teeth(tooth)-1))
if (tooth <= comb_teeth) then
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(pt2_stoch_istate,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))
else
eqt = 0.d0
endif
call wall_time(time)
if ( ((dabs(eqt/avg) < relative_error) .or. (dabs(eqt) < absolute_error)) .and. Nabove(tooth) >= 30) then
! Termination
pt2(pt2_stoch_istate) = avg
error(pt2_stoch_istate) = eqt
print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
call sleep(1)
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
print *, irp_here, ': Error in sending abort signal (2)'
endif
endif
else
if (Nabove(tooth) > Nabove_old) then
print *, loop
print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
Nabove_old = Nabove(tooth)
endif
endif
end if
end do pullLoop
!<<<<<<< HEAD
if(tooth == comb_teeth+1) then
pt2(pt2_stoch_istate) = sum(pt2_detail(pt2_stoch_istate,:))
error(pt2_stoch_istate) = 0d0
else
E0 = sum(pt2_detail(pt2_stoch_istate,: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(pt2_stoch_istate,first_det_of_teeth(tooth)) * prop
pt2(pt2_stoch_istate) = E0 + (sumabove(tooth) / Nabove(tooth))
error(pt2_stoch_istate) = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
end if
!=======
!
! E0 = sum(pt2_detail(pt2_stoch_istate,: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(pt2_stoch_istate,first_det_of_teeth(tooth)) * prop
! pt2(pt2_stoch_istate) = E0 + (sumabove(tooth) / Nabove(tooth))
!
!>>>>>>> master
c = pt2_R(n)
if(c /= 0) then
x = 0d0
do p=pt2_N_teeth, 1, -1
v = pt2_u_0 + pt2_W_T * (pt2_u(c) + dble(p-1))
i = pt2_find_sample(v, pt2_cW)
x += eI(pt2_stoch_istate, i) * pt2_W_T / pt2_w(i)
S(p) += x
S2(p) += x**2
end do
avg = S(t) / dble(c)
eqt = (S2(t) / c) - (S(t)/c)**2
eqt = sqrt(eqt / dble(c-1))
pt2(pt2_stoch_istate) = E0-E+avg
error(pt2_stoch_istate) = eqt
time = omp_get_wtime()
print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', c, avg+E0, eqt, time-time0, ''
end if
n += 1
else if(more == 0) then
exit
else
call pull_pt2_results(zmq_socket_pull, index, eI_task, task_id, n_tasks)
if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) == -1) then
stop 'Unable to delete tasks'
endif
do i=1,n_tasks
eI(:, index(i)) += eI_task(:, i)
f(index(i)) -= 1
end do
end if
end do
print *, "TOTAL", sum(eI)
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call sort_selection_buffer(b)
end subroutine
integer function pt2_find(v, w, sze, imin, imax)
integer function pt2_find_sample(v, w)
implicit none
integer, intent(in) :: sze, imin, imax
double precision, intent(in) :: v, w(sze)
double precision, intent(in) :: v, w(0:N_det_generators)
integer :: i,l,h
integer, parameter :: block=64
l = imin
h = imax-1
l = 0
h = N_det_generators
do while(h-l >= block)
i = ishft(h+l,-1)
@ -389,217 +256,131 @@ integer function pt2_find(v, w, sze, imin, imax)
end if
end do
!DIR$ LOOP COUNT (64)
do pt2_find=l,h
if(w(pt2_find) >= v) then
do pt2_find_sample=l,h
if(w(pt2_find_sample) >= v) then
exit
end if
end do
end function
BEGIN_PROVIDER [ integer, comb_teeth ]
BEGIN_PROVIDER[ integer, pt2_J, (N_det_generators)]
&BEGIN_PROVIDER[ double precision, pt2_u, (N_det_generators)]
&BEGIN_PROVIDER[ integer, pt2_R, (N_det_generators)]
implicit none
comb_teeth = 100
integer :: N_c, N_j, U, t, i
double precision :: v
logical, allocatable :: d(:)
integer, external :: pt2_find_sample
allocate(d(N_det_generators))
pt2_R(:) = 0
N_c = 0
N_j = pt2_n_0(1)
d(:) = .false.
do i=1,N_j
d(i) = .true.
pt2_J(i) = i
end do
call RANDOM_NUMBER(pt2_u)
U = 0
do while(N_j < N_det_generators)
!ADD_COMB
N_c += 1
do t=0, pt2_N_teeth-1
v = pt2_u_0 + pt2_W_T * (dble(t) + pt2_u(N_c))
i = pt2_find_sample(v, pt2_cW)
if(.not. d(i)) then
N_j += 1
pt2_J(N_j) = i
d(i) = .true.
end if
end do
pt2_R(N_j) = N_c
!FILL_TOOTH
do while(U < N_det_generators)
U += 1
if(.not. d(U)) then
N_j += 1
pt2_J(N_j) = U
d(U) = .true.
exit;
end if
end do
enddo
if(N_det_generators > 1) then
pt2_R(N_det_generators-1) = 0
pt2_R(N_det_generators) = N_c
end if
END_PROVIDER
subroutine get_first_tooth(computed, first_teeth)
BEGIN_PROVIDER [ double precision, pt2_w, (N_det_generators) ]
&BEGIN_PROVIDER [ double precision, pt2_cW, (0:N_det_generators) ]
&BEGIN_PROVIDER [ double precision, pt2_W_T ]
&BEGIN_PROVIDER [ double precision, pt2_u_0 ]
&BEGIN_PROVIDER [ integer, pt2_n_0, (pt2_N_teeth+1) ]
implicit none
logical, intent(in) :: computed(N_det_generators)
integer, intent(out) :: first_teeth
integer :: i, first_det
integer :: i, t
double precision, allocatable :: tilde_w(:), tilde_cW(:)
double precision :: r, tooth_width
integer, external :: pt2_find_sample
first_det = N_det_generators+1+1
first_teeth = 1
do i=first_det_of_comb, N_det_generators
if(.not.(computed(i))) then
first_det = i
allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
tilde_cW(0) = 0d0
do i=1,N_det_generators
tilde_w(i) = psi_coef_generators(i,pt2_stoch_istate)**2
tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
enddo
pt2_n_0(1) = 0
do
pt2_u_0 = tilde_cW(pt2_n_0(1))
r = tilde_cW(pt2_n_0(1) + pt2_minDetInFirstTeeth)
pt2_W_T = (1d0 - pt2_u_0) / dble(pt2_N_teeth)
if(pt2_W_T >= r - pt2_u_0) then
exit
end if
end do
do i=comb_teeth+1, 1, -1
if(first_det_of_teeth(i) < first_det) then
first_teeth = i
exit
pt2_n_0(1) += 1
if(N_det_generators - pt2_n_0(1) < pt2_minDetInFirstTeeth * pt2_N_teeth) then
stop "teeth building failed"
end if
end do
end subroutine
BEGIN_PROVIDER [ integer*8, size_tbc ]
implicit none
BEGIN_DOC
! Size of the tbc array
END_DOC
size_tbc = int((comb_teeth+1),8)*int(N_det_generators,8) + 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)
integer :: icount, n
integer :: k, l
l=first_det_of_comb
call RANDOM_NUMBER(comb)
do i=1,size(comb)
comb(i) = comb(i) * comb_step
!DIR$ FORCEINLINE
call add_comb(comb(i), computed, tbc, size_tbc, comb_teeth)
Ncomb = i
if (tbc(0) == N_det_generators) return
do while (computed(l))
l=l+1
enddo
k=tbc(0)+1
tbc(k) = l
computed(l) = .True.
tbc(0) = k
enddo
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
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
do t=2, pt2_N_teeth
r = pt2_u_0 + pt2_W_T * dble(t-1)
pt2_n_0(t) = pt2_find_sample(r, tilde_cW)
end do
end subroutine
subroutine add_comb(comb, computed, tbc, stbc, ct)
implicit none
integer*8, intent(in) :: stbc
integer, intent(in) :: 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
pt2_n_0(pt2_N_teeth+1) = N_det_generators
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
pt2_w(:pt2_n_0(1)) = tilde_w(:pt2_n_0(1))
do t=1, pt2_N_teeth
tooth_width = tilde_cW(pt2_n_0(t+1)) - tilde_cW(pt2_n_0(t))
do i=pt2_n_0(t)+1, pt2_n_0(t+1)
pt2_w(i) = tilde_w(i) * pt2_W_T / tooth_width
end do
end do
tbc(0) = k-1
end subroutine
BEGIN_PROVIDER [ integer, pt2_stoch_istate ]
implicit none
BEGIN_DOC
! State for stochatsic PT2
END_DOC
pt2_stoch_istate = 1
END_PROVIDER
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,pt2_stoch_istate)**2
pt2_cweight(1) = psi_coef_generators(1,pt2_stoch_istate)**2
pt2_cW(0) = 0d0
do i=1,N_det_generators
pt2_weight(i) = psi_coef_generators(i,pt2_stoch_istate)**2
enddo
! Important to loop backwards for numerical precision
pt2_cweight(N_det_generators) = pt2_weight(N_det_generators)
do i=N_det_generators-1,1,-1
pt2_cweight(i) = pt2_weight(i) + pt2_cweight(i+1)
pt2_cW(i) = pt2_cW(i-1) + pt2_w(i)
end do
do i=1,N_det_generators
pt2_weight(i) = pt2_weight(i) / pt2_cweight(1)
pt2_cweight(i) = pt2_cweight(i) / pt2_cweight(1)
enddo
do i=1,N_det_generators-1
pt2_cweight(i) = 1.d0 - pt2_cweight(i+1)
end do
pt2_cweight(N_det_generators) = 1.d0
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 < .5d0*comb_step) then
first_det_of_comb = i
exit
end if
norm_left -= pt2_weight(i)
end do
first_det_of_comb = max(2,first_det_of_comb)
call write_int(6, first_det_of_comb-1, 'Size of deterministic set')
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
pt2_n_0(pt2_N_teeth+1) = N_det_generators
END_PROVIDER

View File

@ -22,12 +22,11 @@ subroutine run_pt2_slave(thread,iproc,energy)
logical :: done
double precision,allocatable :: pt2(:,:)
integer :: n_tasks, k, n_tasks_max
integer :: n_tasks, k
integer, allocatable :: i_generator(:), subset(:)
n_tasks_max = N_det_generators/100+1
allocate(task_id(n_tasks_max), task(n_tasks_max))
allocate(pt2(N_states,n_tasks_max), i_generator(n_tasks_max), subset(n_tasks_max))
allocate(task_id(pt2_n_tasks_max), task(pt2_n_tasks_max))
allocate(pt2(N_states,pt2_n_tasks_max), i_generator(pt2_n_tasks_max), subset(pt2_n_tasks_max))
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
@ -46,7 +45,7 @@ subroutine run_pt2_slave(thread,iproc,energy)
done = .False.
do while (.not.done)
n_tasks = min(n_tasks+1,n_tasks_max)
n_tasks = min(n_tasks+1,pt2_n_tasks_max)
integer, external :: get_tasks_from_taskserver
if (get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task, n_tasks) == -1) then
@ -63,7 +62,7 @@ subroutine run_pt2_slave(thread,iproc,energy)
do k=1,n_tasks
pt2(:,k) = 0.d0
buf%cur = 0
call select_connected(i_generator(k),energy,pt2(1,k),buf,subset(k))
call select_connected(i_generator(k),energy,pt2(1,k),buf,subset(k),pt2_F(i_generator(k)))
enddo
integer, external :: tasks_done_to_taskserver
if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
@ -190,12 +189,5 @@ IRP_ENDIF
end subroutine
BEGIN_PROVIDER [ double precision, pt2_workload, (N_det_generators) ]
integer :: i
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

View File

@ -60,7 +60,7 @@ subroutine run_selection_slave(thread,iproc,energy)
else
ASSERT (N == buf%N)
end if
call select_connected(i_generator,energy,pt2,buf,0)
call select_connected(i_generator,energy,pt2,buf,1,1)
endif
integer, external :: task_done_to_taskserver

View File

@ -46,11 +46,11 @@ subroutine get_mask_phase(det, phasemask)
end subroutine
subroutine select_connected(i_generator,E0,pt2,b,subset)
subroutine select_connected(i_generator,E0,pt2,b,subset,csubset)
use bitmasks
use selection_types
implicit none
integer, intent(in) :: i_generator, subset
integer, intent(in) :: i_generator, subset, csubset
type(selection_buffer), intent(inout) :: b
double precision, intent(inout) :: pt2(N_states)
integer :: k,l
@ -71,7 +71,7 @@ subroutine select_connected(i_generator,E0,pt2,b,subset)
particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) )
particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) )
enddo
call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b,subset)
call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b,subset,csubset)
enddo
deallocate(fock_diag_tmp)
end subroutine
@ -254,7 +254,7 @@ subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
end
subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf,subset)
subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf,subset,csubset)
use bitmasks
use selection_types
implicit none
@ -262,7 +262,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
! WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted
END_DOC
integer, intent(in) :: i_generator, subset
integer, intent(in) :: i_generator, subset, csubset
integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2)
double precision, intent(in) :: fock_diag_tmp(mo_tot_num)
double precision, intent(in) :: E0(N_states)
@ -286,7 +286,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
integer(bit_kind), allocatable:: preinteresting_det(:,:,:)
allocate (preinteresting_det(N_int,2,N_det))
PROVIDE fragment_count
!PROVIDE fragment_count
monoAdo = .true.
monoBdo = .true.
@ -559,7 +559,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
end if
maskInd += 1
if(subset == 0 .or. mod(maskInd, fragment_count) == (subset-1)) then
if(mod(maskInd, csubset) == (subset-1)) then
call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
if(fullMatch) cycle