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qp2/src/dressing/dress_stoch_routines.irp.f

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20 KiB
Fortran
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BEGIN_PROVIDER [ integer, dress_stoch_istate ]
implicit none
BEGIN_DOC
! State for stochatsic dressing
END_DOC
dress_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
logical, external :: testTeethBuilding
integer :: i
integer :: e
e = elec_num - n_core_orb * 2
pt2_n_tasks_max = 1 + min((e*(e-1))/2, int(dsqrt(dble(N_det_generators)))/10)
pt2_F(:) = 1
do i=1,min(10000,N_det_generators)
pt2_F(i) = 1 + int(dble(pt2_n_tasks_max)*maxval(dsqrt(dabs(psi_coef_sorted_gen(i,1:N_states)))))
enddo
if(N_det_generators < 128) then
pt2_minDetInFirstTeeth = 1
pt2_N_teeth = 1
else
pt2_minDetInFirstTeeth = min(5, N_det_generators)
do pt2_N_teeth=50,2,-1
if(testTeethBuilding(pt2_minDetInFirstTeeth, pt2_N_teeth)) exit
end do
end if
call write_int(6,pt2_N_teeth,'Number of comb teeth')
END_PROVIDER
logical function testTeethBuilding(minF, N)
implicit none
integer, intent(in) :: minF, N
integer :: n0, i
double precision :: u0, Wt, r
double precision, allocatable :: tilde_w(:), tilde_cW(:)
integer, external :: dress_find_sample
allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
do i=1,N_det_generators
tilde_w(i) = psi_coef_sorted_gen(i,dress_stoch_istate)**2 + 1.d-20
enddo
double precision :: norm
norm = 0.d0
do i=N_det_generators,1,-1
norm += tilde_w(i)
enddo
tilde_w(:) = tilde_w(:) / norm
tilde_cW(0) = -1.d0
do i=1,N_det_generators
tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
enddo
tilde_cW(:) = tilde_cW(:) + 1.d0
n0 = 0
testTeethBuilding = .false.
do
u0 = tilde_cW(n0)
r = tilde_cW(n0 + minF)
Wt = (1d0 - u0) / dble(N)
if (dabs(Wt) <= 1.d-3) then
return
endif
if(Wt >= r - u0) then
testTeethBuilding = .true.
return
end if
n0 += 1
if(N_det_generators - n0 < minF * N) then
return
end if
end do
stop "exited testTeethBuilding"
end function
BEGIN_PROVIDER[ integer, dress_N_cp_max ]
dress_N_cp_max = 28
END_PROVIDER
BEGIN_PROVIDER[integer, pt2_J, (N_det_generators)]
&BEGIN_PROVIDER [integer, dress_R1, (0:N_det_generators) ]
implicit none
integer :: m,j
integer :: l,nmov
integer, allocatable :: iorder(:)
allocate(iorder(N_det_generators))
pt2_J = pt2_J_
dress_R1 = dress_R1_
!return
do m=1,dress_N_cp
nmov = 0
l=dress_R1(m-1)+1
do j=l, dress_R1(m)
if(dress_M_mi(m, pt2_J(j)) == 0 .and. pt2_J(j) > dress_dot_n_0(m)) then
pt2_J(j) += N_det_generators
nmov += 1
end if
end do
if(dress_R1(m)-dress_R1(m-1) > 0) then
call isort(pt2_J(l), iorder, dress_R1(m)-dress_R1(m-1))
end if
dress_R1(m) -= nmov
do j=dress_R1(m)+1, dress_R1(m) + nmov
pt2_J(j) -= N_det_generators
end do
end do
END_PROVIDER
BEGIN_PROVIDER[ integer, dress_M_m, (dress_N_cp_max)]
&BEGIN_PROVIDER[ integer, pt2_J_, (N_det_generators)]
&BEGIN_PROVIDER[ double precision, pt2_u, (N_det_generators)]
&BEGIN_PROVIDER[ integer, dress_R1_, (0:N_det_generators)]
&BEGIN_PROVIDER[ double precision, dress_M_mi, (dress_N_cp_max, N_det_generators+1)]
&BEGIN_PROVIDER [ integer, dress_T, (N_det_generators) ]
&BEGIN_PROVIDER [ integer, dress_N_cp ]
implicit none
integer :: N_c, N_j, U, t, i, m
double precision :: v, dt
double precision, allocatable :: tilde_M(:)
logical, allocatable :: d(:)
integer, external :: dress_find_sample
allocate(d(N_det_generators), tilde_M(N_det_generators))
dress_M_mi = 0d0
tilde_M = 0d0
dress_R1_(:) = 0
N_c = 0
N_j = pt2_n_0(1)
d(:) = .false.
! Set here the positions of the checkpoints
! U = N_det_generators/((dress_N_cp_max**2+dress_N_cp_max)/2)+1
! do i=1, dress_N_cp_max-1
! dress_M_m(i) = U * (((i*i)+i)/2) + 10
! end do
! dress_M_m(dress_N_cp_max) = N_det_generators+1
do i=1, dress_N_cp_max-1
dress_M_m(i) = shiftl(1,i+3)
end do
dress_M_m(dress_N_cp_max) = N_det_generators+1
do i=1,N_j
d(i) = .true.
pt2_J_(i) = i
end do
integer, allocatable :: seed(:)
call random_seed(size=m)
allocate(seed(m))
do i=1,m
seed(i) = i
enddo
call random_seed(put=seed)
deallocate(seed)
call RANDOM_NUMBER(pt2_u)
call RANDOM_NUMBER(pt2_u)
U = 0
m = 1
! TODO Slow loop : to optimize
do while(N_j < N_det_generators)
!ADD_COMB
N_c += 1
dt = 0.d0
do t=0, pt2_N_teeth-1
v = pt2_u_0 + pt2_W_T * (dt + pt2_u(N_c))
i = dress_find_sample(v, pt2_cW)
tilde_M(i) += 1d0
if(.not. d(i)) then
N_j += 1
pt2_J_(N_j) = i
d(i) = .true.
end if
dt = dt + 1.d0
end do
!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
if(N_c == dress_M_m(m)) then
dress_R1_(m) = N_j
dress_M_mi(m, :N_det_generators) = tilde_M(:)
m += 1
end if
enddo
dress_N_cp = m-1
if (dress_N_cp == 0) then
dress_N_cp = 1
endif
dress_R1_(dress_N_cp) = N_j
dress_M_m(dress_N_cp) = N_c
!!!!!!!!!!!!!!
do i=1, pt2_n_0(1)
dress_T(i) = 0
end do
do t=2,pt2_N_teeth+1
do i=pt2_n_0(t-1)+1, pt2_n_0(t)
dress_T(i) = t-1
end do
end do
!!!!!!!!!!!!!
END_PROVIDER
subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error)
use f77_zmq
implicit none
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
integer, external :: omp_get_thread_num
double precision, intent(in) :: E(N_states), relative_error
double precision, intent(out) :: dress(N_states)
double precision, intent(out) :: delta_out(N_states, N_det)
double precision, intent(out) :: delta_s2_out(N_states, N_det)
double precision, allocatable :: delta(:,:)
double precision, allocatable :: delta_s2(:,:)
integer :: i, j, k, Ncp
double precision :: state_average_weight_save(N_states)
character(100000) :: task
PROVIDE Nproc
task(:) = CHAR(0)
allocate(delta(N_states,N_det), delta_s2(N_states, N_det))
state_average_weight_save(:) = state_average_weight(:)
do dress_stoch_istate=1,N_states
state_average_weight(:) = 0.d0
state_average_weight(dress_stoch_istate) = 1.d0
TOUCH state_average_weight dress_stoch_istate
provide nproc mo_two_e_integrals_in_map mo_one_e_integrals psi_selectors pt2_F pt2_N_teeth dress_M_m
print *, '========== ================= ================= ================='
print *, ' Samples Energy Stat. Error Seconds '
print *, '========== ================= ================= ================='
call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull, 'dress')
integer, external :: zmq_put_psi
integer, external :: zmq_put_N_det_generators
integer, external :: zmq_put_N_det_selectors
integer, external :: zmq_put_dvector
integer, external :: zmq_put_int
if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
stop 'Unable to put psi on ZMQ server'
endif
if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
stop 'Unable to put N_det_generators on ZMQ server'
endif
if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
stop 'Unable to put N_det_selectors on ZMQ server'
endif
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',dress_e0_denominator,size(dress_e0_denominator)) == -1) then
stop 'Unable to put energy on ZMQ server'
endif
if (zmq_put_dvector(zmq_to_qp_run_socket,1,"state_average_weight",state_average_weight,N_states) == -1) then
stop 'Unable to put state_average_weight on ZMQ server'
endif
if (zmq_put_int(zmq_to_qp_run_socket,1,'dress_stoch_istate',dress_stoch_istate) == -1) then
stop 'Unable to put dress_stoch_istate on ZMQ server'
endif
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then
stop 'Unable to put threshold_generators on ZMQ server'
endif
if (zmq_put_int(zmq_to_qp_run_socket, 1, 'ending', (-1)) == -1) then
stop 'Unable to put initial ending'
endif
call write_int(6,pt2_n_tasks_max,'Max number of task fragments')
integer, external :: add_task_to_taskserver
integer :: ipos
ipos=0
do i=1,N_det_generators
if (pt2_F(i) > 1) then
ipos += 1
endif
enddo
call write_int(6,ipos,'Number of fragmented tasks')
ipos=1
do i= 1, N_det_generators
do j=1,pt2_F(pt2_J(i))
write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, pt2_J(i)
ipos += 20
if (ipos > len(task)-20) 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
enddo
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
print *, irp_here, ': Failed in zmq_set_running'
endif
integer :: nproc_target
nproc_target = nproc
double precision :: mem
mem = 8.d0 * N_det * (N_int * 2.d0 * 3.d0 + 3.d0 + 5.d0) / (1024.d0**3)
call write_double(6,mem,'Estimated memory/thread (Gb)')
if (qp_max_mem > 0) then
nproc_target = max(1,int(dble(qp_max_mem)/mem))
nproc_target = min(nproc_target,nproc)
endif
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) &
!$OMP PRIVATE(i)
i = omp_get_thread_num()
if (i==0) then
call dress_collector(zmq_socket_pull,E, relative_error, delta, delta_s2, dress,&
dress_stoch_istate)
else
call dress_slave_inproc(i)
endif
!$OMP END PARALLEL
delta_out(dress_stoch_istate,1:N_det) = delta(dress_stoch_istate,1:N_det)
delta_s2_out(dress_stoch_istate,1:N_det) = delta_s2(dress_stoch_istate,1:N_det)
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'dress')
print *, '========== ================= ================= ================='
enddo
FREE dress_stoch_istate
state_average_weight(:) = state_average_weight_save(:)
TOUCH state_average_weight
deallocate(delta,delta_s2)
end subroutine
subroutine dress_slave_inproc(i)
implicit none
integer, intent(in) :: i
call run_dress_slave(1,i,dress_e0_denominator)
end
BEGIN_PROVIDER [integer, dress_dot_F, (dress_N_cp)]
&BEGIN_PROVIDER [ integer, dress_P, (N_det_generators) ]
implicit none
integer :: m,i
do m=1,dress_N_cp
do i=dress_R1(m-1)+1, dress_R1(m)
dress_P(pt2_J(i)) = m
end do
end do
dress_dot_F = 0
do m=1,dress_N_cp
do i=dress_R1(m-1)+1,dress_R1(m)
dress_dot_F(m) += pt2_F(pt2_J(i))
end do
end do
do m=2,dress_N_cp
dress_dot_F(m) += dress_dot_F(m-1)
end do
END_PROVIDER
BEGIN_PROVIDER [double precision, dress_e, (N_det_generators, dress_N_cp)]
&BEGIN_PROVIDER [integer, dress_dot_t, (0:dress_N_cp)]
&BEGIN_PROVIDER [integer, dress_dot_n_0, (0:dress_N_cp)]
implicit none
logical, allocatable :: d(:)
integer :: U, m, t, i
allocate(d(N_det_generators+1))
dress_e(:,:) = 0d0
dress_dot_t(:) = 0
dress_dot_n_0(:) = 0
d(:) = .false.
U=0
do m=1,dress_N_cp
do i=dress_R1_(m-1)+1,dress_R1_(m)
!dress_dot_F(m) += pt2_F(pt2_J_(i))
d(pt2_J_(i)) = .true.
end do
do while(d(U+1))
U += 1
end do
dress_dot_t(m) = pt2_N_teeth + 1
dress_dot_n_0(m) = N_det_generators
do t = 2, pt2_N_teeth+1
if(U < pt2_n_0(t)) then
dress_dot_t(m) = t-1
dress_dot_n_0(m) = pt2_n_0(t-1)
exit
end if
end do
do i=dress_dot_n_0(m)+1, N_det_generators !pt2_n_0(t+1)
dress_e(i,m) = pt2_W_T * dress_M_mi(m,i) / pt2_w(i)
end do
end do
do m=dress_N_cp, 2, -1
dress_e(:,m) -= dress_e(:,m-1)
end do
END_PROVIDER
subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, dress, istate)
use f77_zmq
use bitmasks
implicit none
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
integer, intent(in) :: istate
double precision, intent(in) :: relative_error, E(N_states)
double precision, intent(out) :: dress(N_states)
double precision, intent(out) :: delta(N_states, N_det)
double precision, intent(out) :: delta_s2(N_states, N_det)
double precision, allocatable :: breve_delta_m(:,:,:), S(:), S2(:)
double precision, allocatable :: edI(:), edI_task(:)
integer, allocatable :: edI_index(:)
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, zmq_abort
integer, allocatable :: task_id(:)
integer :: i, c, j, k, f, t, m, p, m_task
integer :: more, n_tasks
double precision :: E0, error, x, v, time, time0
double precision :: avg, eqt
double precision, external :: omp_get_wtime
integer, allocatable :: dot_f(:)
integer, external :: zmq_delete_tasks, dress_find_sample
logical :: do_exit
integer :: worker_id
worker_id=1
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
do_exit = .false.
delta = 0d0
delta_s2 = 0d0
allocate(task_id(pt2_n_tasks_max))
allocate(edI(N_det_generators))
allocate(edI_task(N_det_generators), edI_index(N_det_generators))
allocate(breve_delta_m(N_states, N_det, 2))
allocate(dot_f(dress_N_cp+1))
allocate(S(pt2_N_teeth+1), S2(pt2_N_teeth+1))
edI = 0d0
dot_f(:dress_N_cp) = dress_dot_F(:)
dot_f(dress_N_cp+1) = 1
more = 1
m = 1
c = 0
S(:) = 0d0
S2(:) = 0d0
time = omp_get_wtime()
time0 = -1d0 ! omp_get_wtime()
more = 1
do
if(dot_f(m) == 0) then
E0 = 0
do i=dress_dot_n_0(m),1,-1
E0 += edI(i)
end do
do while(c < dress_M_m(m))
c = c+1
x = 0d0
do p=pt2_N_teeth, 1, -1
v = pt2_u_0 + pt2_W_T * (pt2_u(c) + dble(p-1))
i = dress_find_sample(v, pt2_cW)
x += edI(i) * pt2_W_T / pt2_w(i)
S(p) += x
S2(p) += x**2
end do
end do
t = dress_dot_t(m)
avg = E0 + S(t) / dble(c)
if ((avg /= 0.d0) .or. (m == dress_N_cp) ) then
do_exit = .true.
endif
if (c > 2) then
eqt = dabs((S2(t) / c) - (S(t)/c)**2)
error = sqrt(eqt / (dble(c)-1.5d0))
time = omp_get_wtime()
print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', c, avg+E(istate), error, time-time0, ''
else
error =1.d0
endif
if ( m>=dress_N_cp ) then
m = dress_N_cp
error = 0.d0
endif
m += 1
if(do_exit .and. (dabs(error) / (1.d-20 + dabs(avg) ) <= relative_error)) then
integer, external :: zmq_put_dvector
integer, external :: zmq_put_int
do while (zmq_put_int(zmq_to_qp_run_socket, worker_id, 'ending', (m-1)) == -1)
print *, 'Unable to put ending. Retrying...'
call sleep(1)
enddo
exit
end if
else
do
call pull_dress_results(zmq_socket_pull, m_task, f, edI_task, edI_index, breve_delta_m, task_id, n_tasks)
if(time0 == -1d0) then
time0 = omp_get_wtime()
end if
if(m_task == 0) then
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
else
! if(task_id(1) /= 0) stop "TASKID"
! i= zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,1,more)
exit
end if
end do
do i=1,n_tasks
edI(edI_index(i)) += edI_task(i)
end do
dot_f(m_task) -= f
end if
end do
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
call sleep(10)
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
print *, irp_here, ': Error in sending abort signal (2)'
endif
endif
integer :: ff
ff = dress_dot_F(m-1)
delta= 0d0
delta_s2 = 0d0
do while(more /= 0)
call pull_dress_results(zmq_socket_pull, m_task, f, edI_task, edI_index, breve_delta_m, task_id, n_tasks)
!if(task_id(0) == 0) cycle
if(m_task == 0) then
i = zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more)
else if(m_task < 0) then
i = zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,1,more)
end if
if(m_task >= 0) cycle
ff = ff - f
delta(:,:) += breve_delta_m(:,:,1)
delta_s2(:,:) += breve_delta_m(:,:,2)
end do
dress(istate) = E(istate)+E0+avg
if(ff /= 0) stop "WRONG NUMBER OF FRAGMENTS COLLECTED"
!double precision :: tmp
!tmp = 0d0
!do i=1,N_det
! if(edi(i) == 0d0) stop "EMPTY"
! tmp += psi_coef(i, 1) * delta(1, i)
!end do
!print *, "SUM", E(1)+sum(edi(:))
!print *, "DOT", E(1)+tmp
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
end subroutine
integer function dress_find_sample(v, w)
implicit none
double precision, intent(in) :: v, w(0:N_det_generators)
integer :: i,l,r
l = 0
r = N_det_generators
do while(r-l > 1)
i = shiftr(r+l,1)
if(w(i) < v) then
l = i
else
r = i
end if
end do
i = r
do r=i+1,N_det_generators
if (w(r) /= w(i)) then
exit
endif
enddo
dress_find_sample = r-1
end function
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
integer :: i, t
double precision, allocatable :: tilde_w(:), tilde_cW(:)
double precision :: r, tooth_width
integer, external :: dress_find_sample
allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
do i=1,N_det_generators
tilde_w(i) = psi_coef_sorted_gen(i,dress_stoch_istate)**2 + 1.d-20
tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
enddo
double precision :: norm
norm = 0.d0
do i=N_det_generators,1,-1
norm += tilde_w(i)
enddo
tilde_w(:) = tilde_w(:) / norm
tilde_cW(0) = -1.d0
do i=1,N_det_generators
tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
enddo
tilde_cW(:) = tilde_cW(:) + 1.d0
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
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
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
do t=2, pt2_N_teeth
r = pt2_u_0 + pt2_W_T * dble(t-1)
pt2_n_0(t) = dress_find_sample(r, tilde_cW)
end do
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))
if (tooth_width == 0.d0) then
tooth_width = sum(tilde_w(pt2_n_0(t):pt2_n_0(t+1)))
endif
ASSERT(tooth_width > 0.d0)
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
pt2_cW(0) = 0d0
do i=1,N_det_generators
pt2_cW(i) = pt2_cW(i-1) + pt2_w(i)
end do
pt2_n_0(pt2_N_teeth+1) = N_det_generators
END_PROVIDER
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