mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-04 05:03:54 +01:00
Print seconds in PT2 stoch
This commit is contained in:
parent
4cfe1cbefc
commit
016402350f
@ -24,7 +24,8 @@ subroutine run
|
||||
E_CI_before = pt2_E0_denominator(1) + nuclear_repulsion
|
||||
threshold_selectors = 1.d0
|
||||
threshold_generators = 1d0
|
||||
relative_error = 1.d-3
|
||||
! relative_error = 1.d-3
|
||||
relative_error = 1.d-8
|
||||
call ZMQ_pt2(E_CI_before, pt2, relative_error)
|
||||
print *, 'Final step'
|
||||
print *, 'N_det = ', N_det
|
||||
|
||||
@ -25,7 +25,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error)
|
||||
|
||||
double precision :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth)
|
||||
double precision, external :: omp_get_wtime
|
||||
double precision :: time0, time
|
||||
double precision :: time
|
||||
|
||||
allocate(pt2_detail(N_states, N_det_generators), comb(N_det_generators/2), computed(N_det_generators), tbc(0:size_tbc))
|
||||
sumabove = 0d0
|
||||
@ -43,11 +43,10 @@ subroutine ZMQ_pt2(E, pt2,relative_error)
|
||||
end do
|
||||
|
||||
pt2_detail = 0d0
|
||||
time0 = omp_get_wtime()
|
||||
generator_per_task = 1
|
||||
print *, '========== ================ ================'
|
||||
print *, ' Samples Energy Stat. Error'
|
||||
print *, '========== ================ ================'
|
||||
print *, '========== ================= ================= ================='
|
||||
print *, ' Samples Energy Stat. Error Seconds '
|
||||
print *, '========== ================= ================= ================='
|
||||
do while(.true.)
|
||||
|
||||
call new_parallel_job(zmq_to_qp_run_socket,'pt2')
|
||||
@ -120,7 +119,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error)
|
||||
exit
|
||||
endif
|
||||
end do
|
||||
print *, '========== ================ ================'
|
||||
print *, '========== ================= ================= ================='
|
||||
|
||||
deallocate(pt2_detail, comb, computed, tbc)
|
||||
|
||||
@ -226,7 +225,7 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
|
||||
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()
|
||||
call wall_time(time0)
|
||||
endif
|
||||
timeLast = time0
|
||||
|
||||
@ -284,12 +283,12 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
|
||||
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()
|
||||
call wall_time(time)
|
||||
if (dabs(eqt/avg) < relative_error) then
|
||||
pt2(1) = avg
|
||||
else
|
||||
if (Nabove(tooth) > Nabove_old) then
|
||||
print '(G10.3, X, F16.10, G16.3,A30)', Nabove(tooth), avg+E, eqt, ''
|
||||
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
|
||||
@ -331,7 +330,7 @@ end function
|
||||
|
||||
BEGIN_PROVIDER [ integer, comb_teeth ]
|
||||
implicit none
|
||||
comb_teeth = 50
|
||||
comb_teeth = 100
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -369,7 +368,8 @@ subroutine get_last_full_tooth(computed, last_tooth)
|
||||
|
||||
last_tooth = 0
|
||||
combLoop : do i=comb_teeth, 1, -1
|
||||
missing = 1+ ishft(first_det_of_teeth(i+1)-first_det_of_teeth(i),-14) ! /16384
|
||||
missing = 1+ ishft(first_det_of_teeth(i+1)-first_det_of_teeth(i),-6) ! /64
|
||||
! missing = 1+ ishft(first_det_of_teeth(i+1)-first_det_of_teeth(i),-14) ! /16384
|
||||
do j=first_det_of_teeth(i), first_det_of_teeth(i+1)-1
|
||||
if(.not.computed(j)) then
|
||||
missing -= 1
|
||||
@ -398,10 +398,34 @@ subroutine get_carlo_workbatch(computed, comb, Ncomb, 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
|
||||
! n = tbc(0)
|
||||
! icount = 1
|
||||
! 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)
|
||||
|
||||
n = int(sqrt(dble(size(comb))))
|
||||
|
||||
call RANDOM_NUMBER(comb)
|
||||
do i=1,size(comb)
|
||||
do j=1,size(comb),n
|
||||
do i=j,min(size(comb),j+n-1)
|
||||
comb(i) = comb(i) * comb_step
|
||||
tbc_save = tbc(0)
|
||||
!DIR$ FORCEINLINE
|
||||
@ -412,14 +436,9 @@ subroutine get_carlo_workbatch(computed, comb, Ncomb, tbc)
|
||||
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
|
||||
end do
|
||||
call get_filling_teeth(computed, tbc)
|
||||
enddo
|
||||
|
||||
end subroutine
|
||||
|
||||
@ -543,7 +562,7 @@ end subroutine
|
||||
comb_step = 1d0/dfloat(comb_teeth)
|
||||
first_det_of_comb = 1
|
||||
do i=1,N_det_generators
|
||||
if(pt2_weight(i)/norm_left < 2.*comb_step) then
|
||||
if(pt2_weight(i)/norm_left < 0.5d0*comb_step) then
|
||||
first_det_of_comb = i
|
||||
exit
|
||||
end if
|
||||
|
||||
@ -180,14 +180,14 @@ function new_zmq_pair_socket(bind)
|
||||
endif
|
||||
|
||||
|
||||
rc = f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_SNDHWM, 4, 4)
|
||||
rc = f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_SNDHWM, 1, 4)
|
||||
if (rc /= 0) then
|
||||
stop 'f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_SNDHWM, 4, 4)'
|
||||
stop 'f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_SNDHWM, 1, 4)'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_RCVHWM, 4, 4)
|
||||
rc = f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_RCVHWM, 1, 4)
|
||||
if (rc /= 0) then
|
||||
stop 'f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_RCVHWM, 4, 4)'
|
||||
stop 'f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_RCVHWM, 1, 4)'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_setsockopt(new_zmq_pair_socket, ZMQ_IMMEDIATE, 1, 4)
|
||||
@ -249,7 +249,7 @@ function new_zmq_pull_socket()
|
||||
stop 'Unable to set ZMQ_RCVBUF on pull socket'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,4,4)
|
||||
rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,1,4)
|
||||
if (rc /= 0) then
|
||||
stop 'Unable to set ZMQ_RCVHWM on pull socket'
|
||||
endif
|
||||
@ -321,7 +321,7 @@ function new_zmq_push_socket(thread)
|
||||
! stop 'Unable to set ZMQ_LINGER on push socket'
|
||||
! endif
|
||||
|
||||
rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,4,4)
|
||||
rc = f77_zmq_setsockopt(new_zmq_push_socket,ZMQ_SNDHWM,1,4)
|
||||
if (rc /= 0) then
|
||||
stop 'Unable to set ZMQ_SNDHWM on push socket'
|
||||
endif
|
||||
|
||||
Loading…
Reference in New Issue
Block a user