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teeth building check for pt2_stoch
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@ -12,20 +12,61 @@ END_PROVIDER
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&BEGIN_PROVIDER [ integer, pt2_n_tasks_max ]
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&BEGIN_PROVIDER [ integer, pt2_F, (N_det_generators) ]
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implicit none
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logical, external :: testTeethBuilding
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pt2_F(:) = 1
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pt2_F(:N_det_generators/100 + 1) = 1
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pt2_n_tasks_max = N_det_generators/100 + 1
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!pt2_F(:N_det_generators/1000*0+50) = 1
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pt2_n_tasks_max = 16 ! N_det_generators/100 + 1
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if(N_det_generators < 256) then
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if(N_det_generators < 1024) then
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pt2_minDetInFirstTeeth = 1
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pt2_N_teeth = 1
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else
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pt2_minDetInFirstTeeth = 5
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pt2_N_teeth = 16
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do pt2_N_teeth=32,1,-1
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pt2_minDetInFirstTeeth = min(5, N_det_generators)
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if(testTeethBuilding(pt2_minDetInFirstTeeth, pt2_N_teeth)) exit
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end do
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end if
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END_PROVIDER
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logical function testTeethBuilding(minF, N)
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implicit none
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integer, intent(in) :: minF, N
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integer :: n0, i
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double precision :: u0, Wt, r
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double precision, allocatable :: tilde_w(:), tilde_cW(:)
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integer, external :: dress_find_sample
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allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
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tilde_cW(0) = 0d0
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do i=1,N_det_generators
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tilde_w(i) = psi_coef_generators(i,pt2_stoch_istate)**2
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tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
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enddo
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tilde_cW(N_det_generators) = 1d0
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n0 = 0
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do
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u0 = tilde_cW(n0)
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r = tilde_cW(n0 + minF)
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Wt = (1d0 - u0) / dble(N)
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if(Wt >= r - u0) then
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testTeethBuilding = .true.
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return
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end if
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n0 += 1
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if(N_det_generators - n0 < minF * N) then
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testTeethBuilding = .false.
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return
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end if
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end do
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stop "exited testTeethBuilding"
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end function
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subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
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use f77_zmq
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use selection_types
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