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fixed merge

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This commit is contained in:
Yann Garniron 2018-01-09 10:41:45 +01:00
parent ff8bc16a9c
commit 863782ab79
5 changed files with 39 additions and 43 deletions
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2
plugins/dress_zmq/dress_zmq.irp.f
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@ -1,4 +1,4 @@
program dress_zmq
subroutine dress_zmq()
implicit none
double precision, allocatable :: energy(:)
allocate (energy(N_states))

14
plugins/mrcepa0/dressing.irp.f
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@ -910,8 +910,8 @@ end
integer :: i,j,k
double precision, allocatable :: mrcc(:)
double precision :: E_CI_before, relative_error
double precision, save :: errr = 0d0
double precision :: E_CI_before!, relative_error
double precision, save :: target_error = 0d0
allocate(mrcc(N_states))
@ -925,14 +925,12 @@ end
E_CI_before = mrcc_E0_denominator(1) + nuclear_repulsion
threshold_selectors = 1.d0
threshold_generators = 1d0
if(errr /= 0d0) then
errr = errr / 2d0 ! (-mrcc_E0_denominator(1) + mrcc_previous_E(1)) / 1d1
if(target_error /= 0d0) then
target_error = target_error / 2d0 ! (-mrcc_E0_denominator(1) + mrcc_previous_E(1)) / 1d1
else
errr = 1d-4
target_error = 1d-4
end if
relative_error = errr
print *, "RELATIVE ERROR", relative_error
call ZMQ_mrcc(E_CI_before, mrcc, delta_ij_mrcc_zmq, delta_ij_s2_mrcc_zmq, abs(relative_error))
call ZMQ_mrcc(E_CI_before, mrcc, delta_ij_mrcc_zmq, delta_ij_s2_mrcc_zmq, abs(target_error))
mrcc_previous_E(:) = mrcc_E0_denominator(:)
do i=N_det_non_ref,1,-1

0
plugins/mrcepa0/mrcc_sto.irp.f → plugins/mrcepa0/mrcc_omp.irp.f
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8
plugins/mrcepa0/mrcc_stoch.irp.f
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@ -15,17 +15,21 @@ subroutine run
integer :: degree
integer :: n_det_before, to_select
double precision :: threshold_davidson_in
double precision :: E_CI_before, relative_error
double precision, allocatable :: delta(:,:), delta_s2(:,:)
allocate (mrcc(N_states))
allocate(delta(N_states, N_det_non_ref), delta_s2(N_states, N_det_non_ref))
mrcc = 0.d0
delta = 0d0
delta_s2 = 0d0
!call random_seed()
E_CI_before = mrcc_E0_denominator(1) + nuclear_repulsion
threshold_selectors = 1.d0
threshold_generators = 1d0
relative_error = 5.d-2
call ZMQ_mrcc(E_CI_before, mrcc, relative_error)
call ZMQ_mrcc(E_CI_before, mrcc, delta, delta_s2, relative_error)
!print *, 'Final step'
!print *, 'N_det = ', N_det
print *, 'mrcc = ', mrcc

54
plugins/mrcepa0/mrcc_stoch_routines.irp.f
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@ -158,14 +158,15 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
integer, allocatable :: task_id(:)
integer :: Nindex
integer, allocatable :: ind(:)
double precision, save :: time0 = -1.d0
double precision :: time, timeLast, old_tooth
!double precision, save :: time0 = -1.d0
double precision :: time, time0, timeInit, old_tooth
double precision, external :: omp_get_wtime
integer :: cur_cp, old_cur_cp
integer, allocatable :: parts_to_get(:)
logical, allocatable :: actually_computed(:)
integer :: total_computed
print *, "TARGET ERROR :", relative_error
delta = 0d0
delta_s2 = 0d0
allocate(delta_det(N_states, N_det_non_ref, 0:comb_teeth+1, 2))
@ -195,10 +196,9 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
!zmq_socket_pull = new_zmq_pull_socket()
allocate(task_id(N_det_generators), ind(1))
more = 1
if (time0 < 0.d0) then
call wall_time(time0)
endif
timeLast = time0
time = omp_get_wtime()
time0 = time
timeInit = time
cur_cp = 0
old_cur_cp = 0
pullLoop : do while (more == 1)
@ -256,19 +256,25 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
if(time - timeLast > 1d0 .or. more /= 1) then
timeLast = time
if(time - time0 > 10d0 .or. more /= 1) then
time0 = time
cur_cp = N_cp
if(.not. actually_computed(mrcc_jobs(1))) cycle pullLoop
!if(.not. actually_computed(mrcc_jobs(1))) cycle pullLoop
do i=2,N_det_generators
do i=1,N_det_generators
if(.not. actually_computed(mrcc_jobs(i))) then
if(i==1) then
cur_cp = 0
else
cur_cp = done_cp_at(i-1)
end if
exit
end if
end do
if(cur_cp == 0) cycle pullLoop
if(cur_cp == 0) then
print *, "no checkpoint reached so far..."
cycle pullLoop
end if
!!!!!!!!!!!!
double precision :: su, su2, eqt, avg, E0, val
integer, external :: zmq_abort
@ -278,12 +284,9 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
if(N_states > 1) stop "mrcc_stoch : N_states == 1"
do i=1, int(cps_N(cur_cp))
!if(.not. actually_computed(i)) stop "not computed"
!call get_comb_val(comb(i), mrcc_detail, cp_first_tooth(cur_cp), val)
call get_comb_val(comb(i), mrcc_detail, cur_cp, val)
!val = mrcc_detail(1, i) * mrcc_weight_inv(i) * comb_step
su += val ! cps(i, cur_cp) * val
su2 += val**2 ! cps(i, cur_cp) * val**2
su += val
su2 += val**2
end do
avg = su / cps_N(cur_cp)
eqt = dsqrt( ((su2 / cps_N(cur_cp)) - avg**2) / cps_N(cur_cp) )
@ -291,25 +294,16 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
if(cp_first_tooth(cur_cp) <= comb_teeth) then
E0 = E0 + mrcc_detail(1, first_det_of_teeth(cp_first_tooth(cur_cp))) * (1d0-fractage(cp_first_tooth(cur_cp)))
end if
call wall_time(time)
if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 30) .or. total_computed == N_det_generators) then
! Termination
!print '(G10.3, 2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
! print *, "GREPME", cur_cp, E+E0+avg, eqt, time-time0, total_computed
print "(I5,F15.7,F10.2,E12.4)", cur_cp, E+E0+avg, eqt, time-timeInit
if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 30) .or. total_computed == N_det_generators) 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 (2)'
endif
endif
else
if (cur_cp > old_cur_cp) then
old_cur_cp = cur_cp
! print *, "GREPME", cur_cp, E+E0+avg, eqt, time-time0, total_computed
!print '(G10.3, 2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
endif
endif
end if
end do pullLoop
@ -369,7 +363,7 @@ end function
&BEGIN_PROVIDER [ integer, N_cps_max ]
implicit none
comb_teeth = 16
N_cps_max = 32
N_cps_max = 64
!comb_per_cp = 64
gen_per_cp = (N_det_generators / N_cps_max) + 1
N_cps_max += 1