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https://github.com/QuantumPackage/qp2.git
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729 lines
20 KiB
Fortran
729 lines
20 KiB
Fortran
BEGIN_PROVIDER [ integer, dress_stoch_istate ]
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implicit none
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BEGIN_DOC
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! State for stochatsic dressing
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END_DOC
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dress_stoch_istate = 1
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END_PROVIDER
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BEGIN_PROVIDER [ integer, pt2_N_teeth ]
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&BEGIN_PROVIDER [ integer, pt2_minDetInFirstTeeth ]
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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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integer :: i
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integer :: e
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e = elec_num - n_core_orb * 2
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pt2_n_tasks_max = 1 + min((e*(e-1))/2, int(dsqrt(dble(N_det_generators)))/10)
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pt2_F(:) = 1
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do i=1,min(10000,N_det_generators)
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pt2_F(i) = 1 + int(dble(pt2_n_tasks_max)*maxval(dsqrt(dabs(psi_coef_sorted_gen(i,1:N_states)))))
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enddo
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if(N_det_generators < 128) 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 = min(5, N_det_generators)
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do pt2_N_teeth=50,2,-1
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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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call write_int(6,pt2_N_teeth,'Number of comb teeth')
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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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do i=1,N_det_generators
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tilde_w(i) = psi_coef_sorted_gen(i,dress_stoch_istate)**2 + 1.d-20
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enddo
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double precision :: norm
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norm = 0.d0
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do i=N_det_generators,1,-1
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norm += tilde_w(i)
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enddo
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tilde_w(:) = tilde_w(:) / norm
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tilde_cW(0) = -1.d0
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do i=1,N_det_generators
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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(:) = tilde_cW(:) + 1.d0
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n0 = 0
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testTeethBuilding = .false.
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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 (dabs(Wt) <= 1.d-3) then
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return
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endif
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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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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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BEGIN_PROVIDER[ integer, dress_N_cp_max ]
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dress_N_cp_max = 28
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END_PROVIDER
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BEGIN_PROVIDER[integer, pt2_J, (N_det_generators)]
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&BEGIN_PROVIDER [integer, dress_R1, (0:N_det_generators) ]
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implicit none
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integer :: m,j
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integer :: l,nmov
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integer, allocatable :: iorder(:)
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allocate(iorder(N_det_generators))
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pt2_J = pt2_J_
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dress_R1 = dress_R1_
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!return
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do m=1,dress_N_cp
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nmov = 0
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l=dress_R1(m-1)+1
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do j=l, dress_R1(m)
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if(dress_M_mi(m, pt2_J(j)) == 0 .and. pt2_J(j) > dress_dot_n_0(m)) then
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pt2_J(j) += N_det_generators
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nmov += 1
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end if
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end do
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if(dress_R1(m)-dress_R1(m-1) > 0) then
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call isort(pt2_J(l), iorder, dress_R1(m)-dress_R1(m-1))
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end if
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dress_R1(m) -= nmov
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do j=dress_R1(m)+1, dress_R1(m) + nmov
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pt2_J(j) -= N_det_generators
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end do
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end do
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END_PROVIDER
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BEGIN_PROVIDER[ integer, dress_M_m, (dress_N_cp_max)]
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&BEGIN_PROVIDER[ integer, pt2_J_, (N_det_generators)]
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&BEGIN_PROVIDER[ double precision, pt2_u, (N_det_generators)]
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&BEGIN_PROVIDER[ integer, dress_R1_, (0:N_det_generators)]
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&BEGIN_PROVIDER[ double precision, dress_M_mi, (dress_N_cp_max, N_det_generators+1)]
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&BEGIN_PROVIDER [ integer, dress_T, (N_det_generators) ]
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&BEGIN_PROVIDER [ integer, dress_N_cp ]
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implicit none
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integer :: N_c, N_j, U, t, i, m
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double precision :: v, dt
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double precision, allocatable :: tilde_M(:)
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logical, allocatable :: d(:)
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integer, external :: dress_find_sample
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allocate(d(N_det_generators), tilde_M(N_det_generators))
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dress_M_mi = 0d0
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tilde_M = 0d0
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dress_R1_(:) = 0
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N_c = 0
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N_j = pt2_n_0(1)
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d(:) = .false.
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! Set here the positions of the checkpoints
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! U = N_det_generators/((dress_N_cp_max**2+dress_N_cp_max)/2)+1
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! do i=1, dress_N_cp_max-1
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! dress_M_m(i) = U * (((i*i)+i)/2) + 10
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! end do
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! dress_M_m(dress_N_cp_max) = N_det_generators+1
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do i=1, dress_N_cp_max-1
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dress_M_m(i) = shiftl(1,i+3)
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end do
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dress_M_m(dress_N_cp_max) = N_det_generators+1
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do i=1,N_j
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d(i) = .true.
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pt2_J_(i) = i
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end do
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integer, allocatable :: seed(:)
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call random_seed(size=m)
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allocate(seed(m))
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do i=1,m
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seed(i) = i
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enddo
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call random_seed(put=seed)
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deallocate(seed)
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call RANDOM_NUMBER(pt2_u)
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call RANDOM_NUMBER(pt2_u)
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U = 0
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m = 1
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! TODO Slow loop : to optimize
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do while(N_j < N_det_generators)
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!ADD_COMB
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N_c += 1
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dt = 0.d0
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do t=0, pt2_N_teeth-1
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v = pt2_u_0 + pt2_W_T * (dt + pt2_u(N_c))
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i = dress_find_sample(v, pt2_cW)
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tilde_M(i) += 1d0
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if(.not. d(i)) then
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N_j += 1
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pt2_J_(N_j) = i
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d(i) = .true.
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end if
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dt = dt + 1.d0
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end do
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!FILL_TOOTH
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do while(U < N_det_generators)
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U += 1
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if(.not. d(U)) then
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N_j += 1
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pt2_J_(N_j) = U
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d(U) = .true.
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exit
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end if
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end do
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if(N_c == dress_M_m(m)) then
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dress_R1_(m) = N_j
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dress_M_mi(m, :N_det_generators) = tilde_M(:)
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m += 1
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end if
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enddo
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dress_N_cp = m-1
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if (dress_N_cp == 0) then
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dress_N_cp = 1
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endif
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dress_R1_(dress_N_cp) = N_j
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dress_M_m(dress_N_cp) = N_c
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!!!!!!!!!!!!!!
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do i=1, pt2_n_0(1)
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dress_T(i) = 0
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end do
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do t=2,pt2_N_teeth+1
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do i=pt2_n_0(t-1)+1, pt2_n_0(t)
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dress_T(i) = t-1
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end do
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end do
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!!!!!!!!!!!!!
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END_PROVIDER
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subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error)
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use f77_zmq
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implicit none
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
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integer, external :: omp_get_thread_num
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double precision, intent(in) :: E(N_states), relative_error
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double precision, intent(out) :: dress(N_states)
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double precision, intent(out) :: delta_out(N_states, N_det)
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double precision, intent(out) :: delta_s2_out(N_states, N_det)
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double precision, allocatable :: delta(:,:)
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double precision, allocatable :: delta_s2(:,:)
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integer :: i, j, k, Ncp
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double precision :: state_average_weight_save(N_states)
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character(100000) :: task
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PROVIDE Nproc
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task(:) = CHAR(0)
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allocate(delta(N_states,N_det), delta_s2(N_states, N_det))
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state_average_weight_save(:) = state_average_weight(:)
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do dress_stoch_istate=1,N_states
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state_average_weight(:) = 0.d0
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state_average_weight(dress_stoch_istate) = 1.d0
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TOUCH state_average_weight dress_stoch_istate
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provide nproc mo_two_e_integrals_in_map mo_one_e_integrals psi_selectors pt2_F pt2_N_teeth dress_M_m
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print *, '========== ================= ================= ================='
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print *, ' Samples Energy Stat. Error Seconds '
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print *, '========== ================= ================= ================='
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call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull, 'dress')
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integer, external :: zmq_put_psi
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integer, external :: zmq_put_N_det_generators
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integer, external :: zmq_put_N_det_selectors
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integer, external :: zmq_put_dvector
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integer, external :: zmq_put_int
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if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
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stop 'Unable to put psi on ZMQ server'
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endif
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if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
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stop 'Unable to put N_det_generators on ZMQ server'
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endif
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if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
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stop 'Unable to put N_det_selectors on ZMQ server'
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endif
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',dress_e0_denominator,size(dress_e0_denominator)) == -1) then
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stop 'Unable to put energy on ZMQ server'
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endif
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,"state_average_weight",state_average_weight,N_states) == -1) then
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stop 'Unable to put state_average_weight on ZMQ server'
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endif
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if (zmq_put_int(zmq_to_qp_run_socket,1,'dress_stoch_istate',dress_stoch_istate) == -1) then
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stop 'Unable to put dress_stoch_istate on ZMQ server'
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endif
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then
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stop 'Unable to put threshold_generators on ZMQ server'
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endif
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if (zmq_put_int(zmq_to_qp_run_socket, 1, 'ending', (-1)) == -1) then
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stop 'Unable to put initial ending'
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endif
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call write_int(6,pt2_n_tasks_max,'Max number of task fragments')
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integer, external :: add_task_to_taskserver
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integer :: ipos
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ipos=0
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do i=1,N_det_generators
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if (pt2_F(i) > 1) then
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ipos += 1
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endif
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enddo
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call write_int(6,ipos,'Number of fragmented tasks')
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ipos=1
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do i= 1, N_det_generators
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do j=1,pt2_F(pt2_J(i))
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write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, pt2_J(i)
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ipos += 20
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if (ipos > len(task)-20) then
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
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stop 'Unable to add task to task server'
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endif
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ipos=1
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endif
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end do
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enddo
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if (ipos > 1) then
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
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stop 'Unable to add task to task server'
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endif
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endif
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integer, external :: zmq_set_running
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if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
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print *, irp_here, ': Failed in zmq_set_running'
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endif
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integer :: nproc_target
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nproc_target = nproc
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double precision :: mem
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mem = 8.d0 * N_det * (N_int * 2.d0 * 3.d0 + 3.d0 + 5.d0) / (1024.d0**3)
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call write_double(6,mem,'Estimated memory/thread (Gb)')
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if (qp_max_mem > 0) then
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nproc_target = max(1,int(dble(qp_max_mem)/mem))
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nproc_target = min(nproc_target,nproc)
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endif
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!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(2) &
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!$OMP PRIVATE(i)
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i = omp_get_thread_num()
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if (i==0) then
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call dress_collector(zmq_socket_pull,E, relative_error, delta, delta_s2, dress,&
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dress_stoch_istate)
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else
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call dress_slave_inproc(i)
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endif
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!$OMP END PARALLEL
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delta_out(dress_stoch_istate,1:N_det) = delta(dress_stoch_istate,1:N_det)
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delta_s2_out(dress_stoch_istate,1:N_det) = delta_s2(dress_stoch_istate,1:N_det)
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call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'dress')
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print *, '========== ================= ================= ================='
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enddo
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FREE dress_stoch_istate
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state_average_weight(:) = state_average_weight_save(:)
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TOUCH state_average_weight
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deallocate(delta,delta_s2)
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end subroutine
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subroutine dress_slave_inproc(i)
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implicit none
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integer, intent(in) :: i
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call run_dress_slave(1,i,dress_e0_denominator)
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end
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BEGIN_PROVIDER [integer, dress_dot_F, (dress_N_cp)]
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&BEGIN_PROVIDER [ integer, dress_P, (N_det_generators) ]
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implicit none
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integer :: m,i
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do m=1,dress_N_cp
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do i=dress_R1(m-1)+1, dress_R1(m)
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dress_P(pt2_J(i)) = m
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end do
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end do
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dress_dot_F = 0
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do m=1,dress_N_cp
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do i=dress_R1(m-1)+1,dress_R1(m)
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dress_dot_F(m) += pt2_F(pt2_J(i))
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end do
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end do
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do m=2,dress_N_cp
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dress_dot_F(m) += dress_dot_F(m-1)
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end do
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END_PROVIDER
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BEGIN_PROVIDER [double precision, dress_e, (N_det_generators, dress_N_cp)]
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&BEGIN_PROVIDER [integer, dress_dot_t, (0:dress_N_cp)]
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&BEGIN_PROVIDER [integer, dress_dot_n_0, (0:dress_N_cp)]
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implicit none
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logical, allocatable :: d(:)
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integer :: U, m, t, i
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allocate(d(N_det_generators+1))
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dress_e(:,:) = 0d0
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dress_dot_t(:) = 0
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dress_dot_n_0(:) = 0
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d(:) = .false.
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U=0
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do m=1,dress_N_cp
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do i=dress_R1_(m-1)+1,dress_R1_(m)
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!dress_dot_F(m) += pt2_F(pt2_J_(i))
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d(pt2_J_(i)) = .true.
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end do
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do while(d(U+1))
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U += 1
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end do
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dress_dot_t(m) = pt2_N_teeth + 1
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dress_dot_n_0(m) = N_det_generators
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do t = 2, pt2_N_teeth+1
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if(U < pt2_n_0(t)) then
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dress_dot_t(m) = t-1
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dress_dot_n_0(m) = pt2_n_0(t-1)
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exit
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end if
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end do
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do i=dress_dot_n_0(m)+1, N_det_generators !pt2_n_0(t+1)
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dress_e(i,m) = pt2_W_T * dress_M_mi(m,i) / pt2_w(i)
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end do
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end do
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do m=dress_N_cp, 2, -1
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dress_e(:,m) -= dress_e(:,m-1)
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end do
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END_PROVIDER
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subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, dress, istate)
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use f77_zmq
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use bitmasks
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implicit none
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integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
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integer, intent(in) :: istate
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double precision, intent(in) :: relative_error, E(N_states)
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double precision, intent(out) :: dress(N_states)
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double precision, intent(out) :: delta(N_states, N_det)
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double precision, intent(out) :: delta_s2(N_states, N_det)
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double precision, allocatable :: breve_delta_m(:,:,:), S(:), S2(:)
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double precision, allocatable :: edI(:), edI_task(:)
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integer, allocatable :: edI_index(:)
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integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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integer(ZMQ_PTR), external :: new_zmq_pull_socket, zmq_abort
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integer, allocatable :: task_id(:)
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integer :: i, c, j, k, f, t, m, p, m_task
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integer :: more, n_tasks
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double precision :: E0, error, x, v, time, time0
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double precision :: avg, eqt
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double precision, external :: omp_get_wtime
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integer, allocatable :: dot_f(:)
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integer, external :: zmq_delete_tasks, dress_find_sample
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logical :: do_exit
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integer :: worker_id
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worker_id=1
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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do_exit = .false.
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delta = 0d0
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delta_s2 = 0d0
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allocate(task_id(pt2_n_tasks_max))
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allocate(edI(N_det_generators))
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allocate(edI_task(N_det_generators), edI_index(N_det_generators))
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allocate(breve_delta_m(N_states, N_det, 2))
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allocate(dot_f(dress_N_cp+1))
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allocate(S(pt2_N_teeth+1), S2(pt2_N_teeth+1))
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edI = 0d0
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dot_f(:dress_N_cp) = dress_dot_F(:)
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dot_f(dress_N_cp+1) = 1
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more = 1
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m = 1
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c = 0
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S(:) = 0d0
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S2(:) = 0d0
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time = omp_get_wtime()
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time0 = -1d0 ! omp_get_wtime()
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more = 1
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do
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if(dot_f(m) == 0) then
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E0 = 0
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do i=dress_dot_n_0(m),1,-1
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E0 += edI(i)
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end do
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do while(c < dress_M_m(m))
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c = c+1
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x = 0d0
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do p=pt2_N_teeth, 1, -1
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v = pt2_u_0 + pt2_W_T * (pt2_u(c) + dble(p-1))
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i = dress_find_sample(v, pt2_cW)
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x += edI(i) * pt2_W_T / pt2_w(i)
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S(p) += x
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S2(p) += x**2
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end do
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end do
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t = dress_dot_t(m)
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avg = E0 + S(t) / dble(c)
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if ((avg /= 0.d0) .or. (m == dress_N_cp) ) then
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do_exit = .true.
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endif
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if (c > 2) then
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eqt = dabs((S2(t) / c) - (S(t)/c)**2)
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error = sqrt(eqt / (dble(c)-1.5d0))
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time = omp_get_wtime()
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print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', c, avg+E(istate), error, time-time0, ''
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else
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error =1.d0
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endif
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if ( m>=dress_N_cp ) then
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m = dress_N_cp
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error = 0.d0
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endif
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m += 1
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if(do_exit .and. (dabs(error) / (1.d-20 + dabs(avg) ) <= relative_error)) then
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integer, external :: zmq_put_dvector
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integer, external :: zmq_put_int
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do while (zmq_put_int(zmq_to_qp_run_socket, worker_id, 'ending', (m-1)) == -1)
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print *, 'Unable to put ending. Retrying...'
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call sleep(1)
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enddo
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exit
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end if
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else
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do
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call pull_dress_results(zmq_socket_pull, m_task, f, edI_task, edI_index, breve_delta_m, task_id, n_tasks)
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if(time0 == -1d0) then
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time0 = omp_get_wtime()
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end if
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if(m_task == 0) then
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if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) == -1) then
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stop 'Unable to delete tasks'
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endif
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else
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! if(task_id(1) /= 0) stop "TASKID"
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! i= zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,1,more)
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exit
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end if
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end do
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do i=1,n_tasks
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edI(edI_index(i)) += edI_task(i)
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end do
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dot_f(m_task) -= f
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end if
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end do
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if (zmq_abort(zmq_to_qp_run_socket) == -1) then
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call sleep(10)
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if (zmq_abort(zmq_to_qp_run_socket) == -1) then
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print *, irp_here, ': Error in sending abort signal (2)'
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endif
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endif
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integer :: ff
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ff = dress_dot_F(m-1)
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delta= 0d0
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delta_s2 = 0d0
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do while(more /= 0)
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call pull_dress_results(zmq_socket_pull, m_task, f, edI_task, edI_index, breve_delta_m, task_id, n_tasks)
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!if(task_id(0) == 0) cycle
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if(m_task == 0) then
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i = zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more)
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else if(m_task < 0) then
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i = zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,1,more)
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end if
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if(m_task >= 0) cycle
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ff = ff - f
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delta(:,:) += breve_delta_m(:,:,1)
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delta_s2(:,:) += breve_delta_m(:,:,2)
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end do
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dress(istate) = E(istate)+E0+avg
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if(ff /= 0) stop "WRONG NUMBER OF FRAGMENTS COLLECTED"
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!double precision :: tmp
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!tmp = 0d0
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!do i=1,N_det
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! if(edi(i) == 0d0) stop "EMPTY"
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! tmp += psi_coef(i, 1) * delta(1, i)
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!end do
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!print *, "SUM", E(1)+sum(edi(:))
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!print *, "DOT", E(1)+tmp
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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end subroutine
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integer function dress_find_sample(v, w)
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implicit none
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double precision, intent(in) :: v, w(0:N_det_generators)
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integer :: i,l,r
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l = 0
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r = N_det_generators
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do while(r-l > 1)
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i = shiftr(r+l,1)
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if(w(i) < v) then
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l = i
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else
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r = i
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end if
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end do
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i = r
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do r=i+1,N_det_generators
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if (w(r) /= w(i)) then
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exit
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endif
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enddo
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dress_find_sample = r-1
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end function
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BEGIN_PROVIDER [ double precision, pt2_w, (N_det_generators) ]
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&BEGIN_PROVIDER [ double precision, pt2_cW, (0:N_det_generators) ]
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&BEGIN_PROVIDER [ double precision, pt2_W_T ]
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&BEGIN_PROVIDER [ double precision, pt2_u_0 ]
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&BEGIN_PROVIDER [ integer, pt2_n_0, (pt2_N_teeth+1) ]
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implicit none
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integer :: i, t
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double precision, allocatable :: tilde_w(:), tilde_cW(:)
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double precision :: r, tooth_width
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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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do i=1,N_det_generators
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tilde_w(i) = psi_coef_sorted_gen(i,dress_stoch_istate)**2 + 1.d-20
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tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
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enddo
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double precision :: norm
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norm = 0.d0
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do i=N_det_generators,1,-1
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norm += tilde_w(i)
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enddo
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tilde_w(:) = tilde_w(:) / norm
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tilde_cW(0) = -1.d0
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do i=1,N_det_generators
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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(:) = tilde_cW(:) + 1.d0
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pt2_n_0(1) = 0
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do
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pt2_u_0 = tilde_cW(pt2_n_0(1))
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r = tilde_cW(pt2_n_0(1) + pt2_minDetInFirstTeeth)
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pt2_W_T = (1d0 - pt2_u_0) / dble(pt2_N_teeth)
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if(pt2_W_T >= r - pt2_u_0) then
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exit
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end if
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pt2_n_0(1) += 1
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if(N_det_generators - pt2_n_0(1) < pt2_minDetInFirstTeeth * pt2_N_teeth) then
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stop "teeth building failed"
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end if
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end do
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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do t=2, pt2_N_teeth
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r = pt2_u_0 + pt2_W_T * dble(t-1)
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pt2_n_0(t) = dress_find_sample(r, tilde_cW)
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end do
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pt2_n_0(pt2_N_teeth+1) = N_det_generators
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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pt2_w(:pt2_n_0(1)) = tilde_w(:pt2_n_0(1))
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do t=1, pt2_N_teeth
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tooth_width = tilde_cW(pt2_n_0(t+1)) - tilde_cW(pt2_n_0(t))
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if (tooth_width == 0.d0) then
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tooth_width = sum(tilde_w(pt2_n_0(t):pt2_n_0(t+1)))
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endif
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ASSERT(tooth_width > 0.d0)
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do i=pt2_n_0(t)+1, pt2_n_0(t+1)
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pt2_w(i) = tilde_w(i) * pt2_W_T / tooth_width
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end do
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end do
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pt2_cW(0) = 0d0
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do i=1,N_det_generators
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pt2_cW(i) = pt2_cW(i-1) + pt2_w(i)
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end do
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pt2_n_0(pt2_N_teeth+1) = N_det_generators
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END_PROVIDER
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