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https://github.com/LCPQ/quantum_package
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corrected small bias - better balanced checkpoints
This commit is contained in:
Yann Garniron
parent
19f3671775
commit
db5d329062
@ -130,7 +130,7 @@ subroutine mrcc_collector(E, relative_error, delta, delta_s2, mrcc)
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logical, allocatable :: actually_computed(:)
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integer :: total_computed
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allocate(delta_det(N_states, N_det_non_ref, 0:comb_teeth, 2))
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allocate(delta_det(N_states, N_det_non_ref, 0:comb_teeth+1, 2))
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allocate(cp(N_states, N_det_non_ref, N_cp, 2), mrcc_detail(N_states, N_det_generators))
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allocate(delta_loc(N_states, N_det_non_ref, 2))
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mrcc_detail = 0d0
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@ -174,6 +174,8 @@ subroutine mrcc_collector(E, relative_error, delta, delta_s2, mrcc)
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if(cps(ind(i), j) > 0d0) then
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if(tooth_of_det(ind(i)) < cp_first_tooth(j)) stop "coef on supposedely deterministic det"
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double precision :: fac
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integer :: toothMwen
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logical :: fracted
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fac = cps(ind(i), j) / cps_N(j) * mrcc_weight_inv(ind(i)) * comb_step
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do k=1,N_det_non_ref
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do i_state=1,N_states
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@ -183,8 +185,19 @@ subroutine mrcc_collector(E, relative_error, delta, delta_s2, mrcc)
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end do
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end if
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end do
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delta_det(:,:,tooth_of_det(ind(i)), 1) += delta_loc(:,:,1)
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delta_det(:,:,tooth_of_det(ind(i)), 2) += delta_loc(:,:,2)
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toothMwen = tooth_of_det(ind(i))
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fracted = (toothMwen /= 0)
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if(fracted) fracted = (ind(i) == first_det_of_teeth(toothMwen))
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if(fracted) then
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delta_det(:,:,toothMwen-1, 1) += delta_loc(:,:,1) * (1d0-fractage(toothMwen))
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delta_det(:,:,toothMwen-1, 2) += delta_loc(:,:,2) * (1d0-fractage(toothMwen))
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delta_det(:,:,toothMwen, 1) += delta_loc(:,:,1) * (fractage(toothMwen))
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delta_det(:,:,toothMwen, 2) += delta_loc(:,:,2) * (fractage(toothMwen))
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else
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delta_det(:,:,toothMwen, 1) += delta_loc(:,:,1)
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delta_det(:,:,toothMwen, 2) += delta_loc(:,:,2)
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end if
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parts_to_get(ind(i)) -= 1
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if(parts_to_get(ind(i)) == 0) then
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@ -223,7 +236,8 @@ subroutine mrcc_collector(E, relative_error, delta, delta_s2, mrcc)
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if(N_states > 1) stop "mrcc_stoch : N_states == 1"
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do i=1, int(cps_N(cur_cp))
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!if(.not. actually_computed(i)) stop "not computed"
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call get_comb_val(comb(i), mrcc_detail, cp_first_tooth(cur_cp), val)
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!call get_comb_val(comb(i), mrcc_detail, cp_first_tooth(cur_cp), val)
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call get_comb_val(comb(i), mrcc_detail, cur_cp, val)
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!val = mrcc_detail(1, i) * mrcc_weight_inv(i) * comb_step
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su += val ! cps(i, cur_cp) * val
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su2 += val**2 ! cps(i, cur_cp) * val**2
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@ -231,10 +245,11 @@ subroutine mrcc_collector(E, relative_error, delta, delta_s2, mrcc)
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avg = su / cps_N(cur_cp)
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eqt = dsqrt( ((su2 / cps_N(cur_cp)) - avg**2) / cps_N(cur_cp) )
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E0 = sum(mrcc_detail(1, :first_det_of_teeth(cp_first_tooth(cur_cp))-1))
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if(cp_first_tooth(cur_cp) <= comb_teeth) then
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E0 = E0 + mrcc_detail(1, first_det_of_teeth(cp_first_tooth(cur_cp))) * (1d0-fractage(cp_first_tooth(cur_cp)))
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end if
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call wall_time(time)
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if (dabs(eqt) < relative_error .or. total_computed >= N_det_generators) then
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if ((dabs(eqt) < relative_error*0d0 .and. cps_N(cur_cp) >= 30) .or. total_computed >= N_det_generators) then
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! Termination
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!print '(G10.3, 2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
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print *, "GREPME", cur_cp, E+E0+avg, eqt, time-time0, total_computed
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@ -252,7 +267,7 @@ subroutine mrcc_collector(E, relative_error, delta, delta_s2, mrcc)
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delta = cp(:,:,cur_cp,1)
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delta_s2 = cp(:,:,cur_cp,2)
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do i=0, cp_first_tooth(cur_cp)-1
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do i=cp_first_tooth(cur_cp)-1,0,-1
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delta += delta_det(:,:,i,1)
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delta_s2 += delta_det(:,:,i,2)
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end do
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@ -290,13 +305,16 @@ integer function mrcc_find(v, w, sze, imin, imax)
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end function
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BEGIN_PROVIDER [ integer, comb_per_cp ]
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BEGIN_PROVIDER [ integer, gen_per_cp ]
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&BEGIN_PROVIDER [ integer, comb_teeth ]
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&BEGIN_PROVIDER [ integer, N_cps_max ]
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implicit none
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comb_teeth = 16
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comb_per_cp = 64
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N_cps_max = N_det_generators / comb_per_cp + 1
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N_cps_max = 100
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!comb_per_cp = 64
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gen_per_cp = (N_det_generators / N_cps_max) + 1
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N_cps_max += 1
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!N_cps_max = N_det_generators / comb_per_cp + 1
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END_PROVIDER
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@ -334,13 +352,16 @@ END_PROVIDER
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!DIR$ FORCEINLINE
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call add_comb(comb(i), computed, cps(1, cur_cp), N_mrcc_jobs, mrcc_jobs)
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if(mod(i, comb_per_cp) == 0 .or. N_mrcc_jobs == N_det_generators) then
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cps(:, cur_cp+1) = cps(:, cur_cp)
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!cps(:, cur_cp) = cps(:, cur_cp) / dfloat(i)
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if(N_mrcc_jobs / gen_per_cp > (cur_cp-1) .or. N_mrcc_jobs == N_det_generators) then
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!if(mod(i, comb_per_cp) == 0 .or. N_mrcc_jobs == N_det_generators) then
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done_cp_at(N_mrcc_jobs) = cur_cp
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cps_N(cur_cp) = dfloat(i)
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if(N_mrcc_jobs /= N_det_generators) then
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cps(:, cur_cp+1) = cps(:, cur_cp)
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cur_cp += 1
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end if
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!cps(:, cur_cp) = cps(:, cur_cp) / dfloat(i)
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if (N_mrcc_jobs == N_det_generators) exit
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end if
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do while (computed(l))
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@ -352,8 +373,8 @@ END_PROVIDER
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N_mrcc_jobs = k
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enddo
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N_cp = cur_cp
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if(N_mrcc_jobs /= N_det_generators) then
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if(N_mrcc_jobs /= N_det_generators .or. N_cp > N_cps_max) then
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print *, N_mrcc_jobs, N_det_generators, N_cp, N_cps_max
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stop "carlo workcarlo_workbatch"
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end if
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@ -370,24 +391,30 @@ END_PROVIDER
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do j=comb_teeth+1,1,-1
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if(mrcc_jobs(i) <= first_det_of_teeth(j)) then
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under_det(j) = under_det(j) + 1
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if(under_det(j) == first_det_of_teeth(j)) then
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if(under_det(j) == first_det_of_teeth(j))then
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do l=done_cp_at(i)+1, N_cp
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cps(:first_det_of_teeth(j)-1, l) = 0d0
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cp_first_tooth(l) = j
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end do
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cps(first_det_of_teeth(j), done_cp_at(i)+1) = &
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cps(first_det_of_teeth(j), done_cp_at(i)+1) * fractage(j)
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end if
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else
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exit
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end if
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end do
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end do
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cps(:, N_cp) = 0d0
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cp_first_tooth(N_cp) = comb_teeth+1
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! end subroutine
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END_PROVIDER
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subroutine get_comb_val(stato, detail, first, val)
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subroutine get_comb_val(stato, detail, cur_cp, val)
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implicit none
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integer, intent(in) :: first
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integer, intent(in) :: cur_cp
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integer :: first
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double precision, intent(in) :: stato, detail(N_states, N_det_generators)
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double precision, intent(out) :: val
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double precision :: curs
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@ -396,12 +423,18 @@ subroutine get_comb_val(stato, detail, first, val)
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curs = 1d0 - stato
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val = 0d0
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first = cp_first_tooth(cur_cp)
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do j = comb_teeth, 1, -1
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do j = comb_teeth, first, -1
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!DIR$ FORCEINLINE
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k = mrcc_find(curs, mrcc_cweight,size(mrcc_cweight), first_det_of_teeth(j), first_det_of_teeth(j+1))
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if(k < first_det_of_teeth(first)) exit
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!if(k < first_det_of_teeth(first)) exit
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if(k == first_det_of_teeth(first)) then
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val += detail(1, k) * mrcc_weight_inv(k) * comb_step * fractage(first)
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else
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val += detail(1, k) * mrcc_weight_inv(k) * comb_step
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end if
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curs -= comb_step
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end do
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end subroutine
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@ -455,6 +488,7 @@ end subroutine
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&BEGIN_PROVIDER [ double precision, mrcc_weight_inv, (N_det_generators) ]
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&BEGIN_PROVIDER [ double precision, mrcc_cweight, (N_det_generators) ]
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&BEGIN_PROVIDER [ double precision, mrcc_cweight_cache, (N_det_generators) ]
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&BEGIN_PROVIDER [ double precision, fractage, (comb_teeth) ]
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&BEGIN_PROVIDER [ double precision, comb_step ]
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&BEGIN_PROVIDER [ integer, first_det_of_teeth, (comb_teeth+1) ]
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&BEGIN_PROVIDER [ integer, first_det_of_comb ]
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@ -510,6 +544,7 @@ end subroutine
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integer :: iloc
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iloc = mrcc_find(stato, mrcc_cweight, N_det_generators, 1, iloc)
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first_det_of_teeth(i) = iloc
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fractage(i) = (mrcc_cweight(iloc) - stato) / mrcc_weight(iloc)
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stato -= comb_step
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end do
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first_det_of_teeth(comb_teeth+1) = N_det_generators + 1
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@ -529,6 +564,13 @@ end subroutine
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do i=1,comb_teeth
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tooth_of_det(first_det_of_teeth(i):first_det_of_teeth(i+1)-1) = i
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end do
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!double precision :: cur
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!fractage = 1d0
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!do i=1,comb_teeth-1
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! cur = 1d0 - dfloat(i)*comb_step
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!end do
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END_PROVIDER
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