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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 04:43:45 +01:00

Removed eI

This commit is contained in:
Anthony Scemama 2020-08-29 11:28:59 +02:00
parent 622aee8bf5
commit 061e7100ca
3 changed files with 97 additions and 60 deletions

View File

@ -242,8 +242,8 @@ subroutine ZMQ_pt2(E, pt2_data, relative_error, N_in)
mem_collector = 8.d0 * & ! bytes mem_collector = 8.d0 * & ! bytes
( 1.d0*pt2_n_tasks_max & ! task_id, index ( 1.d0*pt2_n_tasks_max & ! task_id, index
+ 0.635d0*N_det_generators & ! f,d + 0.635d0*N_det_generators & ! f,d
+ 3.d0*N_det_generators*N_states & ! eI, vI, nI
+ pt2_n_tasks_max*pt2_type_size(N_states)/8 & ! pt2_data_task + pt2_n_tasks_max*pt2_type_size(N_states)/8 & ! pt2_data_task
+ N_det_generators*pt2_type_size(N_states)/8 & ! pt2_data_I
+ 4.d0*(pt2_N_teeth+1) & ! S, S2, T2, T3 + 4.d0*(pt2_N_teeth+1) & ! S, S2, T2, T3
+ 1.d0*(N_int*2.d0*N + N) & ! selection buffer + 1.d0*(N_int*2.d0*N + N) & ! selection buffer
+ 1.d0*(N_int*2.d0*N + N) & ! sort selection buffer + 1.d0*(N_int*2.d0*N + N) & ! sort selection buffer
@ -360,9 +360,10 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_)
integer, intent(in) :: N_ integer, intent(in) :: N_
type(pt2_type), allocatable :: pt2_data_task(:) type(pt2_type), allocatable :: pt2_data_task(:)
double precision, allocatable :: eI(:,:), Se(:), Se2(:) type(pt2_type), allocatable :: pt2_data_I(:)
double precision, allocatable :: vI(:,:), Sv(:), Sv2(:) type(pt2_type), allocatable :: pt2_data_S(:)
double precision, allocatable :: nI(:,:), Sn(:), Sn2(:) type(pt2_type), allocatable :: pt2_data_S2(:)
type(pt2_type) :: pt2_data_teeth
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer, external :: zmq_delete_tasks_async_send integer, external :: zmq_delete_tasks_async_send
@ -370,6 +371,8 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_)
integer, external :: zmq_abort integer, external :: zmq_abort
integer, external :: pt2_find_sample_lr integer, external :: pt2_find_sample_lr
PROVIDE pt2_stoch_istate
integer :: more, n, i, p, c, t, n_tasks, U integer :: more, n, i, p, c, t, n_tasks, U
integer, allocatable :: task_id(:) integer, allocatable :: task_id(:)
integer, allocatable :: index(:) integer, allocatable :: index(:)
@ -400,12 +403,9 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_)
allocate(task_id(pt2_n_tasks_max), index(pt2_n_tasks_max), f(N_det_generators)) allocate(task_id(pt2_n_tasks_max), index(pt2_n_tasks_max), f(N_det_generators))
allocate(d(N_det_generators+1)) allocate(d(N_det_generators+1))
allocate(pt2_data_task(pt2_n_tasks_max)) allocate(pt2_data_task(pt2_n_tasks_max))
allocate(eI(N_states, N_det_generators)) allocate(pt2_data_I(N_det_generators))
allocate(vI(N_states, N_det_generators)) allocate(pt2_data_S(pt2_N_teeth+1))
allocate(nI(N_states, N_det_generators)) allocate(pt2_data_S2(pt2_N_teeth+1))
allocate(Se(pt2_N_teeth+1), Se2(pt2_N_teeth+1))
allocate(Sv(pt2_N_teeth+1), Sv2(pt2_N_teeth+1))
allocate(Sn(pt2_N_teeth+1), Sn2(pt2_N_teeth+1))
@ -417,18 +417,19 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_)
pt2_data % pt2_err(pt2_stoch_istate) = huge(1.) pt2_data % pt2_err(pt2_stoch_istate) = huge(1.)
pt2_data % variance(pt2_stoch_istate) = huge(1.) pt2_data % variance(pt2_stoch_istate) = huge(1.)
pt2_data % norm2(pt2_stoch_istate) = 0.d0 pt2_data % norm2(pt2_stoch_istate) = 0.d0
Se(:) = 0d0
Sv(:) = 0d0
Sn(:) = 0d0
Se2(:) = 0d0
Sv2(:) = 0d0
Sn2(:) = 0d0
n = 1 n = 1
t = 0 t = 0
U = 0 U = 0
eI(:,:) = 0d0 do i=1,pt2_n_tasks_max
vI(:,:) = 0d0 call pt2_alloc(pt2_data_task(i),N_states)
nI(:,:) = 0d0 enddo
do i=1,pt2_N_teeth+1
call pt2_alloc(pt2_data_S(i),N_states)
call pt2_alloc(pt2_data_S2(i),N_states)
enddo
do i=1,N_det_generators
call pt2_alloc(pt2_data_I(i),N_states)
enddo
f(:) = pt2_F(:) f(:) = pt2_F(:)
d(:) = .false. d(:) = .false.
n_tasks = 0 n_tasks = 0
@ -456,9 +457,9 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_)
v0 = 0.d0 v0 = 0.d0
n0 = 0.d0 n0 = 0.d0
do i=pt2_n_0(t),1,-1 do i=pt2_n_0(t),1,-1
E0 += eI(pt2_stoch_istate, i) E0 += pt2_data_I(i) % pt2(pt2_stoch_istate)
v0 += vI(pt2_stoch_istate, i) v0 += pt2_data_I(i) % variance(pt2_stoch_istate)
n0 += nI(pt2_stoch_istate, i) n0 += pt2_data_I(i) % norm2(pt2_stoch_istate)
end do end do
else else
exit exit
@ -468,26 +469,19 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_)
! Add Stochastic part ! Add Stochastic part
c = pt2_R(n) c = pt2_R(n)
if(c > 0) then if(c > 0) then
!print *, 'c>0'
x = 0d0 call pt2_alloc(pt2_data_teeth,N_states)
x2 = 0d0
x3 = 0d0
do p=pt2_N_teeth, 1, -1 do p=pt2_N_teeth, 1, -1
v = pt2_u_0 + pt2_W_T * (pt2_u(c) + dble(p-1)) v = pt2_u_0 + pt2_W_T * (pt2_u(c) + dble(p-1))
i = pt2_find_sample_lr(v, pt2_cW,pt2_n_0(p),pt2_n_0(p+1)) i = pt2_find_sample_lr(v, pt2_cW,pt2_n_0(p),pt2_n_0(p+1))
x += eI(pt2_stoch_istate, i) * pt2_W_T / pt2_w(i) call pt2_add ( pt2_data_teeth, pt2_W_T / pt2_w(i), pt2_data_I(i) )
x2 += vI(pt2_stoch_istate, i) * pt2_W_T / pt2_w(i) call pt2_add ( pt2_data_S(p), 1.d0, pt2_data_teeth )
x3 += nI(pt2_stoch_istate, i) * pt2_W_T / pt2_w(i) call pt2_add2( pt2_data_S2(p), 1.d0, pt2_data_teeth )
Se(p) += x
Sv(p) += x2
Sn(p) += x3
Se2(p) += x*x
Sv2(p) += x2*x2
Sn2(p) += x3*3
end do end do
avg = E0 + Se(t) / dble(c) call pt2_dealloc(pt2_data_teeth)
avg2 = v0 + Sv(t) / dble(c) avg = E0 + pt2_data_S(t) % pt2(pt2_stoch_istate) / dble(c)
avg3 = n0 + Sn(t) / dble(c) avg2 = v0 + pt2_data_S(t) % variance(pt2_stoch_istate) / dble(c)
avg3 = n0 + pt2_data_S(t) % norm2(pt2_stoch_istate) / dble(c)
if ((avg /= 0.d0) .or. (n == N_det_generators) ) then if ((avg /= 0.d0) .or. (n == N_det_generators) ) then
do_exit = .true. do_exit = .true.
endif endif
@ -500,18 +494,19 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_)
call wall_time(time) call wall_time(time)
! 1/(N-1.5) : see Brugger, The American Statistician (23) 4 p. 32 (1969) ! 1/(N-1.5) : see Brugger, The American Statistician (23) 4 p. 32 (1969)
if(c > 2) then if(c > 2) then
eqt = dabs((Se2(t) / c) - (Se(t)/c)**2) ! dabs for numerical stability eqt = dabs((pt2_data_S2(t) % pt2(pt2_stoch_istate) / c) - (pt2_data_S(t) % pt2(pt2_stoch_istate)/c)**2) ! dabs for numerical stability
eqt = sqrt(eqt / (dble(c) - 1.5d0)) eqt = sqrt(eqt / (dble(c) - 1.5d0))
pt2_data % pt2_err(pt2_stoch_istate) = eqt pt2_data % pt2_err(pt2_stoch_istate) = eqt
eqt = dabs((Sv2(t) / c) - (Sv(t)/c)**2) ! dabs for numerical stability eqt = dabs((pt2_data_S2(t) % variance(pt2_stoch_istate) / c) - (pt2_data_S(t) % variance(pt2_stoch_istate)/c)**2) ! dabs for numerical stability
eqt = sqrt(eqt / (dble(c) - 1.5d0)) eqt = sqrt(eqt / (dble(c) - 1.5d0))
pt2_data % variance_err(pt2_stoch_istate) = eqt pt2_data % variance_err(pt2_stoch_istate) = eqt
eqt = dabs((Sn2(t) / c) - (Sn(t)/c)**2) ! dabs for numerical stability eqt = dabs((pt2_data_S2(t) % norm2(pt2_stoch_istate) / c) - (pt2_data_S(t) % norm2(pt2_stoch_istate)/c)**2) ! dabs for numerical stability
eqt = sqrt(eqt / (dble(c) - 1.5d0)) eqt = sqrt(eqt / (dble(c) - 1.5d0))
pt2_data % norm2_err(pt2_stoch_istate) = eqt pt2_data % norm2_err(pt2_stoch_istate) = eqt
if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then
time1 = time time1 = time
print '(G10.3, 2X, F16.10, 2X, G10.3, 2X, F14.10, 2X, F14.10, 2X, F10.4, A10)', c, avg+E, eqt, avg2, avg3, time-time0, '' print '(G10.3, 2X, F16.10, 2X, G10.3, 2X, F14.10, 2X, F14.10, 2X, F10.4, A10)', c, avg+E, eqt, avg2, avg3, time-time0, ''
@ -544,16 +539,22 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_)
stop 'PT2: Unable to delete tasks (send)' stop 'PT2: Unable to delete tasks (send)'
endif endif
do i=1,n_tasks do i=1,n_tasks
if(index(i).gt.size(eI,2).or.index(i).lt.1)then if(index(i).gt.size(pt2_data_I,1).or.index(i).lt.1)then
print*,'PB !!!' print*,'PB !!!'
print*,'If you see this, send a bug report with the following content' print*,'If you see this, send a bug report with the following content'
print*,irp_here print*,irp_here
print*,'i,index(i),size(ei,2) = ',i,index(i),size(ei,2) print*,'i,index(i),size(pt2_data_I,1) = ',i,index(i),size(pt2_data_I,1)
stop -1 stop -1
endif endif
eI(1:N_states, index(i)) += pt2_data_task(i) % pt2(1:N_states) ! print *, pt2_data_I(index(i))%pt2
vI(1:N_states, index(i)) += pt2_data_task(i) % variance(1:N_states) ! print *, pt2_data_I(index(i))%variance
nI(1:N_states, index(i)) += pt2_data_task(i) % norm2(1:N_states) ! print *, pt2_data_I(index(i))%norm2
! print *, ''
! print *, pt2_data_task(i)%pt2
! print *, pt2_data_task(i)%variance
! print *, pt2_data_task(i)%norm2
! print *, ''
call pt2_add(pt2_data_I(index(i)),1.d0,pt2_data_task(i))
f(index(i)) -= 1 f(index(i)) -= 1
end do end do
do i=1, b2%cur do i=1, b2%cur
@ -566,6 +567,16 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, b, N_)
endif endif
end if end if
end do end do
do i=1,N_det_generators
call pt2_dealloc(pt2_data_I(i))
enddo
do i=1,pt2_N_teeth+1
call pt2_dealloc(pt2_data_S(i))
call pt2_dealloc(pt2_data_S2(i))
enddo
do i=1,pt2_n_tasks_max
call pt2_dealloc(pt2_data_task(i))
enddo
!print *, 'deleting b2' !print *, 'deleting b2'
call delete_selection_buffer(b2) call delete_selection_buffer(b2)
!print *, 'sorting b' !print *, 'sorting b'

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@ -50,25 +50,51 @@ subroutine pt2_dealloc(pt2_data)
) )
end subroutine end subroutine
subroutine pt2_add(p1, p2) subroutine pt2_add(p1, w, p2)
implicit none implicit none
use selection_types use selection_types
BEGIN_DOC BEGIN_DOC
! p1 += p2 ! p1 += w * p2
END_DOC END_DOC
type(pt2_type), intent(inout) :: p1 type(pt2_type), intent(inout) :: p1
double precision, intent(in) :: w
type(pt2_type), intent(in) :: p2 type(pt2_type), intent(in) :: p2
p1 % pt2(:) += p2 % pt2(:) p1 % pt2(:) = p1 % pt2(:) + w * p2 % pt2(:)
p1 % pt2_err(:) += p2 % pt2_err(:) p1 % pt2_err(:) = p1 % pt2_err(:) + w * p2 % pt2_err(:)
p1 % rpt2(:) += p2 % rpt2(:) p1 % rpt2(:) = p1 % rpt2(:) + w * p2 % rpt2(:)
p1 % rpt2_err(:) += p2 % rpt2_err(:) p1 % rpt2_err(:) = p1 % rpt2_err(:) + w * p2 % rpt2_err(:)
p1 % variance(:) += p2 % variance(:) p1 % variance(:) = p1 % variance(:) + w * p2 % variance(:)
p1 % variance_err(:) += p2 % variance_err(:) p1 % variance_err(:) = p1 % variance_err(:) + w * p2 % variance_err(:)
p1 % norm2(:) += p2 % norm2(:) p1 % norm2(:) = p1 % norm2(:) + w * p2 % norm2(:)
p1 % norm2_err(:) += p2 % norm2_err(:) p1 % norm2_err(:) = p1 % norm2_err(:) + w * p2 % norm2_err(:)
p1 % overlap(:,:) += p2 % overlap(:,:) p1 % overlap(:,:) = p1 % overlap(:,:) + w * p2 % overlap(:,:)
p1 % overlap_err(:,:) += p2 % overlap_err(:,:) p1 % overlap_err(:,:) = p1 % overlap_err(:,:) + w * p2 % overlap_err(:,:)
end subroutine
subroutine pt2_add2(p1, w, p2)
implicit none
use selection_types
BEGIN_DOC
! p1 += w * p2**2
END_DOC
type(pt2_type), intent(inout) :: p1
double precision, intent(in) :: w
type(pt2_type), intent(in) :: p2
p1 % pt2(:) = p1 % pt2(:) + w * p2 % pt2(:) * p2 % pt2(:)
p1 % pt2_err(:) = p1 % pt2_err(:) + w * p2 % pt2_err(:) * p2 % pt2_err(:)
p1 % rpt2(:) = p1 % rpt2(:) + w * p2 % rpt2(:) * p2 % rpt2(:)
p1 % rpt2_err(:) = p1 % rpt2_err(:) + w * p2 % rpt2_err(:) * p2 % rpt2_err(:)
p1 % variance(:) = p1 % variance(:) + w * p2 % variance(:) * p2 % variance(:)
p1 % variance_err(:) = p1 % variance_err(:) + w * p2 % variance_err(:) * p2 % variance_err(:)
p1 % norm2(:) = p1 % norm2(:) + w * p2 % norm2(:) * p2 % norm2(:)
p1 % norm2_err(:) = p1 % norm2_err(:) + w * p2 % norm2_err(:) * p2 % norm2_err(:)
p1 % overlap(:,:) = p1 % overlap(:,:) + w * p2 % overlap(:,:) * p2 % overlap(:,:)
p1 % overlap_err(:,:) = p1 % overlap_err(:,:) + w * p2 % overlap_err(:,:) * p2 % overlap_err(:,:)
end subroutine end subroutine

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@ -462,7 +462,7 @@ subroutine pull_pt2_results(zmq_socket_pull, index, pt2_data, task_id, n_tasks,
use f77_zmq use f77_zmq
implicit none implicit none
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
type(pt2_type), intent(inout) :: pt2_data(n_tasks) type(pt2_type), intent(inout) :: pt2_data(*)
type(selection_buffer), intent(inout) :: b type(selection_buffer), intent(inout) :: b
integer, intent(out) :: index(*) integer, intent(out) :: index(*)
integer, intent(out) :: n_tasks, task_id(*) integer, intent(out) :: n_tasks, task_id(*)